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Sample records for der waals energy

  1. Energy transfer rates in inhomogeneous van der Waals clusters

    International Nuclear Information System (INIS)

    Desfrancois, C.; Schermann, J.P.

    1991-01-01

    The internal energy exchange inside an inhomogeneous van der Waals cluster are investigated by means of molecular dynamic calculations. The very long time scales for relaxation of the high frequency degrees of freedom are examined within the framework of Nekhoroshev's theorem. (orig.)

  2. Van der Waals dispersion energy between atoms and nanoparticles

    International Nuclear Information System (INIS)

    Boustimi, M; Loulou, M; Natto, S; Belafhal, A; Baudon, J

    2017-01-01

    In this work, we focus on the atom-surface interaction where the geometry of the surface is highly symmetric (i.e. sphere, cylinder and plane) and the atom is in ground state. We first present the main features of our model, based on the susceptibility tensors of the two partners in interaction, to determine a general expression of the dispersive energy of van der Waals interaction. Some results are given as applications of this model which addresses recent nanophysical problems, for example, when atoms are in the vicinity of metallic nanoshells, nanospheres or nanowires. (paper)

  3. van der Waals

    Indian Academy of Sciences (India)

    University education was beyond reach for van der Waals as he had to work for earning his daily bread ... languages, which was a prerequisite for entering a University those days. van der Waals worked as a school ... take academic examinations at the University yet, van der Waals continued studying at Leiden. University ...

  4. Cosmological models described by a mixture of van der Waals fluid and dark energy

    International Nuclear Information System (INIS)

    Kremer, G.M.

    2003-01-01

    The Universe is modeled as a binary mixture whose constituents are described by a van der Waals fluid and by a dark energy density. The dark energy density is considered either as quintessence or as the Chaplygin gas. The irreversible processes concerning the energy transfer between the van der Waals fluid and the gravitational field are taken into account. This model can simulate (a) an inflationary period where the acceleration grows exponentially and the van der Waals fluid behaves like an inflaton, (b) an accelerated period where the acceleration is positive but it decreases and tends to zero whereas the energy density of the van der Waals fluid decays, (c) a decelerated period which corresponds to a matter dominated period with a non-negative pressure, and (d) a present accelerated period where the dark energy density outweighs the energy density of the van der Waals fluid

  5. van der Waals

    Indian Academy of Sciences (India)

    in the world without learning the 'van der Waals equation'. ... theory”. Those days, however, molecules were assumed to be point masses occupying no .... was 36 to obtain his PhD due to the prevailing social conditions. van der Waals died in ...

  6. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope.

    Science.gov (United States)

    Govyadinov, Alexander A; Konečná, Andrea; Chuvilin, Andrey; Vélez, Saül; Dolado, Irene; Nikitin, Alexey Y; Lopatin, Sergei; Casanova, Fèlix; Hueso, Luis E; Aizpurua, Javier; Hillenbrand, Rainer

    2017-07-21

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  7. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope

    KAUST Repository

    Govyadinov, Alexander A.

    2017-07-14

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  8. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope

    KAUST Repository

    Govyadinov, Alexander A.; Konečná , Andrea; Chuvilin, Andrey; Vé lez, Saü l; Dolado, Irene; Nikitin, Alexey Y.; Lopatin, Sergei; Casanova, Fè lix; Hueso, Luis E.; Aizpurua, Javier; Hillenbrand, Rainer

    2017-01-01

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  9. Color van der Waals force acting in heavy-ion scattering at low energies

    International Nuclear Information System (INIS)

    Hussein, M.S.; Lima, C.L.; Pato, M.P.; Bertulani, C.A.

    1990-01-01

    The influence of the color van der Waals force in the elastic scattering of 208 Pb on 208 Pb at sub-barrier energies is studied. The conspicuous changes in the Mott oscillation found here are suggested as a possible experimental test

  10. Van der Waals black hole

    Directory of Open Access Journals (Sweden)

    Aruna Rajagopal

    2014-10-01

    Full Text Available In the context of extended phase space, where the negative cosmological constant is treated as a thermodynamic pressure in the first law of black hole thermodynamics, we find an asymptotically AdS metric whose thermodynamics matches exactly that of the Van der Waals fluid. We show that as a solution of Einstein's equations, the corresponding stress energy tensor obeys (at least for certain range of metric parameters all three weak, strong, and dominant energy conditions.

  11. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    Science.gov (United States)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  12. Metastable decay and binding energies of van der Waals cluster ions

    International Nuclear Information System (INIS)

    Ernstberger, B.; Krause, H.; Neusser, H.J.

    1991-01-01

    In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

  13. 1-D Van der Waals Foams Heated by Ion Beam Energy Deposition

    International Nuclear Information System (INIS)

    Zylstra, A.B.; Barnard, J.J.; More, R.M.

    2009-01-01

    One dimensional simulations of various initial average density aluminum foams (modeled as slabs of solid metal separated by low density regions) heated by volumetric energy deposition are conducted with a Lagrangian hydrodynamics code using a van der Waals equation of tate (EOS). The resulting behavior is studied to facilitate the design of future warm dense matter (WDM) experiments at LBNL. In the simulations the energy deposition ranges from 10 to 30 kJ/g and from 0.075 to 4.0 ns total pulse length, resulting in temperatures from approximately 1 o 4 eV. We study peak pressures and temperatures in the foams, expansion velocity, and the phase evolution. Five relevant time scales in the problem are identified. Additionally, we present a method for characterizing the level of inhomogeneity in a foam target as it is heated and the time it takes for a foam to homogenize.

  14. Low-energy universality and scaling of van der Waals forces

    International Nuclear Information System (INIS)

    Calle Cordon, A.; Ruiz Arriola, E.

    2010-01-01

    At long distances, interactions between neutral ground-state atoms can be described by the van der Waals potential. In the ultracold regime, atom-atom scattering is dominated by s-waves phase shifts given by an effective range expansion in terms of the scattering length α 0 and the effective range r 0 . We show that while the scattering length cannot be predicted for these potentials, the effective range is given by the universal low-energy theorem r 0 =A+B/α 0 +C/α 0 2 , where A, B, and C depend on the dispersion coefficients C n and the reduced diatom mass. We confront this formula to about 100 determinations of r 0 and α 0 and show why the result is dominated by the leading dispersion coefficient C 6 . Universality and scaling extend much beyond naive dimensional analysis estimates.

  15. Development of a picture of the van der Waals interaction energy between clusters of nanometer-range particles

    International Nuclear Information System (INIS)

    Arunachalam, V.; Marlow, W.H.; Lu, J.X.

    1998-01-01

    The importance of the long-range Lifshitz-van der Waals interaction energy between condensed bodies is well known. However, its implementation for interacting bodies that are highly irregular and separated by distances varying from contact to micrometers has received little attention. As part of a study of collisions of irregular aerosol particles, an approach based on the Lifshitz theory of van der Waals interaction has been developed to compute the interaction energy between a sphere and an aggregate of spheres at all separations. In the first part of this study, the iterated sum-over-dipole interactions between pairs of approximately spherical molecular clusters are compared with the Lifshitz and Lifshitz-Hamaker interaction energies for continuum spheres of radii equal to those of the clusters' circumscribed spheres and of the same masses as the clusters. The Lifshitz energy is shown to converge to the iterated dipolar energy for quasispherical molecular clusters for sufficiently large separations, while the energy calculated by using the Lifshitz-Hamaker approach does not. Next, the interaction energies between a contacting pair of these molecular clusters and a third cluster in different relative positions are calculated first by coupling all molecules in the three-cluster system and second by ignoring the interactions between the molecules of the adhering clusters. The error calculated by this omission is shown to be very small, and is an indication of the error in computing the long-range interaction energy between a pair of interacting spheres and a third sphere as a simple sum over the Lifshitz energies between individual, condensed-matter spheres. This Lifshitz energy calculation is then combined with the short-separation, nonsingular van der Waals energy calculation of Lu, Marlow, and Arunachalam, to provide an integrated picture of the van der Waals energy from large separations to contact. copyright 1998 The American Physical Society

  16. Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion.

    Science.gov (United States)

    Li, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, Hongwei

    2018-05-08

    Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and electrical properties, rendering possible the high conversion efficiency of solar energy with a minimal amount of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochemical (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chemistry of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.

  17. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    Science.gov (United States)

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-09

    van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.

  18. Strain engineering of van der Waals heterostructures

    NARCIS (Netherlands)

    Vermeulen, Paul A.; Mulder, Jefta; Momand, Jamo; Kooi, Bart J.

    2018-01-01

    Modifying the strain state of solids allows control over a plethora of functional properties. The weak interlayer bonding in van der Waals (vdWaals) materials such as graphene, hBN, MoS2, and Bi2Te3 might seem to exclude strain engineering, since strain would immediately relax at the vdWaals

  19. C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

    International Nuclear Information System (INIS)

    Abad, E.; Martinez, J. I.; Flores, F.; Ortega, J.; Dappe, Y. J.

    2011-01-01

    We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.

  20. Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy

    Directory of Open Access Journals (Sweden)

    Ahmed Taha Ayoub

    2017-09-01

    Full Text Available Microtubules are the main components of mitotic spindles, and are the pillars of the cellular cytoskeleton. They perform most of their cellular functions by virtue of their unique dynamic instability processes which alternate between polymerization and depolymerization phases. This in turn is driven by a precise balance between attraction and repulsion forces between the constituents of microtubules (MTs—tubulin dimers. Therefore, it is critically important to know what contributions result in a balance of the interaction energy among tubulin dimers that make up microtubules and what interactions may tip this balance toward or away from a stable polymerized state of tubulin. In this paper, we calculate the dipole–dipole interaction energy between tubulin dimers in a microtubule as part of the various contributions to the energy balance. We also compare the remaining contributions to the interaction energies between tubulin dimers and establish a balance between stabilizing and destabilizing components, including the van der Waals, electrostatic, and solvent-accessible surface area energies. The energy balance shows that the GTP-capped tip of the seam at the plus end of microtubules is stabilized only by − 9 kcal/mol, which can be completely reversed by the hydrolysis of a single GTP molecule, which releases + 14 kcal/mol and destabilizes the seam by an excess of + 5 kcal/mol. This triggers the breakdown of microtubules and initiates a disassembly phase which is aptly called a catastrophe.

  1. Molecule Matters van der Waals Molecules

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 12. Molecule Matters van der Waals Molecules - Noble Gas Clusters are London Molecules! E Arunan. Feature Article Volume 14 Issue 12 December 2009 pp 1210-1222 ...

  2. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp

    2017-07-15

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.

  3. Oscillator representation and generalized van der Waals Hamiltonians

    International Nuclear Information System (INIS)

    Dinejkhan, M.

    1996-01-01

    The method called the oscillator representation is extended to calculate the energy spectrum of bound state described by axially symmetrical potentials in the parabolic system coordinates. In particular, the method is applied to calculate the energy of the ground and excited states of the hydrogen atom in the uniform electric field and van der Waals field. The method gives the perturbation formulas for the analytic spectrum of the hydrogen atom in the generalized van der Waals field and defined oscillator strengths for transitions from the ground state to the perturbed manifold n=10, m=0. 14 refs., 1 fig

  4. Materials perspective on Casimir and van der Waals interactions

    Science.gov (United States)

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; Rodriguez-Lopez, P.; Rodriguez, A. W.; Podgornik, R.

    2016-10-01

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. Such interactions are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insights into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. This review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. The outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.

  5. Using the minimum principle for the Helmholtz free energy in the analysis of the equilibria of a van der Waals fluid

    International Nuclear Information System (INIS)

    Ascoli, Sergio; Malvestuto, Vincenzo

    2004-01-01

    For a fluid system, obeying a state equation of the van der Waals type, the gas and the liquid phases can coexist in equilibrium, at a given temperature, only if the volume of the system is kept fixed. Thus, in order to study the two-phase equilibria of a fluid system, it seemed quite natural to choose the molar volume as the independent variable, and, consequently, the Helmholtz free energy as the proper thermodynamic potential for the application of the minimum principle. Specific computations are here carried out for a single van der Waals fluid, namely, pure water at 300 0 C. As a result, the present treatment indicates a simple and effective way to identify the whole range of molar volumes where the equilibrium preferred by the system is a two-phase equilibrium. This range results to be wider than the interval of strict instability of the van der Waals isotherm. Finally, it is pointed out that all the results, obtained here for the van der Waals state equation, can be extended to all the state equations of the same type

  6. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

    Science.gov (United States)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

    2017-07-01

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Molecule Matters van der Waals Molecules

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 7. Molecule Matters van der Waals Molecules - Rg•••HF Complexes are Debye Molecules! E Arunan. Feature Article Volume 15 Issue 7 July 2010 pp 667-674. Fulltext. Click here to view fulltext PDF. Permanent link:

  8. Cluster ions and van der Waals molecules

    CERN Document Server

    Smirnov, Boris M

    1992-01-01

    This review discusses current ideas in the physics and chemistry of cluster ions and Van der Waals molecules as well as presenting numerical data on their parameters and the processes involving them. It is also a detailed reference on basic data relating to many species.

  9. A notable difference between ideal gas and infinite molar volume limit of van der Waals gas

    Science.gov (United States)

    Liu, Q. H.; Shen, Y.; Bai, R. L.; Wang, X.

    2010-05-01

    The van der Waals equation of state does not sufficiently represent a gas unless a thermodynamic potential with two proper and independent variables is simultaneously determined. The limiting procedures under which the behaviour of the van der Waals gas approaches that of an ideal gas are letting two van der Waals coefficients be zero rather than letting the molar volume become infinitely large; otherwise, the partial derivative of internal energy with respect to pressure at a fixed temperature does not vanish.

  10. A notable difference between ideal gas and infinite molar volume limit of van der Waals gas

    International Nuclear Information System (INIS)

    Liu, Q H; Shen, Y; Bai, R L; Wang, X

    2010-01-01

    The van der Waals equation of state does not sufficiently represent a gas unless a thermodynamic potential with two proper and independent variables is simultaneously determined. The limiting procedures under which the behaviour of the van der Waals gas approaches that of an ideal gas are letting two van der Waals coefficients be zero rather than letting the molar volume become infinitely large; otherwise, the partial derivative of internal energy with respect to pressure at a fixed temperature does not vanish.

  11. Van der Waals and Molecular Science

    International Nuclear Information System (INIS)

    Kox, A J

    1997-01-01

    For many years it has been a source of amazement to scientists and historians of science that no serious scientific biography of J D van der Waals existed. When, more than ten years ago, I became engaged in a correspondence with the Russian historian of science B E Yavelow on the topic of van der Waals, whose biography he was writing, I was both pleased and a bit puzzled. It was clear that Yavelow had not done any archival research in the Netherlands himself, yet he was intimately familiar with many obscure facts from the life of van der Waals. Naturally, I was very curious to see the end result, which appeared in 1985, but although the Amsterdam University Library obtained a copy, my limited knowledge of Russian kept me from forming a judgement on the book. Finally, after more than ten years, an English edition has appeared. The two original Russian authors have joined forces with the well known scientist J S Rowlinson (who earlier edited an English translation of van der Waals's dissertation) to produce a revised and enlarged English version of the Russian original. Now that I have finally been able to study this work, I must admit to being much impressed. Both the life and the work of van der Waals are dealt with in an exemplary way: the authors' command of primary and secondary sources is impressive, as is their understanding of the Dutch social and educational circumstances in the last century. Teaching and research at the newly-founded University of Amsterdam, as well as activities in the Academy of Sciences, are discussed in great and interesting detail. Van der Waals's education and rise from a simple teacher to one of the foremost theoretical physicists in Europe teaches us much about his personality as well as about the opportunities offered by the Dutch educational system. In their discussion of the development of van der Waals's ideas and their impact (including an interesting chapter on the reception in Russia) the authors are not afraid to go into

  12. Refined ab initio intermolecular ground-state potential energy surface for the He-C2H2 van der Waals complex

    DEFF Research Database (Denmark)

    Fernández, Berta; Henriksen, Christian; Farrelly, David

    2013-01-01

    A refined CCSD(T) intermolecular potential energy surface is developed for the He-C2H2 van der Waals complex. For this, 206 points on the intermolecular potential energy surface, evaluated using the CCSD(T) method and the aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions...

  13. Higher-accuracy van der Waals density functional

    DEFF Research Database (Denmark)

    Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu

    2010-01-01

    We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy...

  14. Potential energy surface of the CO{sub 2}–N{sub 2} van der Waals complex

    Energy Technology Data Exchange (ETDEWEB)

    Nasri, Sameh; Ajili, Yosra [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis (Tunisia); Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Jaidane, Nejm-Eddine [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis (Tunisia); Kalugina, Yulia N. [Department of Optics and Spectroscopy, Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation); Halvick, Philippe; Stoecklin, Thierry [Institut des Sciences Moléculaires, Université de Bordeaux, CNRS UMR 5255, 33405 Talence Cedex (France); Hochlaf, Majdi, E-mail: hochlaf@univ-mlv.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2015-05-07

    Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO{sub 2}–N{sub 2} van der Waals complex is generated using the explicitly correlated coupled cluster with single, double, and perturbative triple excitation (CCSD(T)-F12) method in conjunction with the augmented correlation consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is mapped along the intermonomer coordinates. An analytic fit of this 4D-PES is performed. Our extensive computations confirm that the most stable form corresponds to a T-shape structure where the nitrogen molecule points towards the carbon atom of CO{sub 2}. In addition, we located a second isomer and two transition states in the ground state PES of CO{sub 2}–N{sub 2}. All of them lay below the CO{sub 2} + N{sub 2} dissociation limit. This 4D-PES is flat and strongly anisotropic along the intermonomer coordinates. This results in the possibility of the occurrence of large amplitude motions within the complex, such as the inversion of N{sub 2}, as suggested in the recent spectroscopic experiments. Finally, we show that the experimentally established deviations from the C{sub 2v} structure at equilibrium for the most stable isomer are due to the zero-point out-of-plane vibration correction.

  15. Van der Waals Interactions in Aspirin

    Science.gov (United States)

    Reilly, Anthony; Tkatchenko, Alexandre

    2015-03-01

    The ability of molecules to yield multiple solid forms, or polymorphs, has significance for diverse applications ranging from drug design and food chemistry to nonlinear optics and hydrogen storage. In particular, aspirin has been used and studied for over a century, but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here, first-principles calculations provide an alternative explanation based on free-energy differences at room temperature. The explicit consideration of many-body van der Waals interactions in the free energy demonstrates that the stability of the most abundant form of aspirin is due to a subtle coupling between collective electronic fluctuations and quantized lattice vibrations. In addition, a systematic analysis of the elastic properties of the two forms of aspirin rules out mechanical instability of form II as making it metastable.

  16. Thermal response in van der Waals heterostructures

    KAUST Repository

    Gandi, Appala

    2016-11-21

    We solve numerically the Boltzmann transport equations of the phonons and electrons to understand the thermoelectric response in heterostructures of M2CO2 (M: Ti, Zr, Hf) MXenes with transition metal dichalcogenide monolayers. Low frequency optical phonons are found to occur as a consequence of the van der Waals bonding, contribute significantly to the thermal transport, and compensate for the reduced contributions of the acoustic phonons (increased scattering cross-sections in heterostructures), such that the thermal conductivities turn out to be similar to those of the bare MXenes. Our results indicate that the important superlattice design approach of thermoelectrics (to reduce the thermal conductivity) may be effective for two-dimensional van der Waals materials when used in conjunction with intercalation. © 2016 IOP Publishing Ltd.

  17. Spherical and hyperspherical harmonics representation of van der Waals aggregates

    Science.gov (United States)

    Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Grossi, Gaia; Albernaz, Alessandra F.; Barreto, Patricia R. P.; Cruz, Ana Claudia P. S.

    2016-12-01

    The representation of the potential energy surfaces of atom-molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic-molecule-diatomic-molecule interactions are shown.

  18. Average and extreme multi-atom Van der Waals interactions: Strong coupling of multi-atom Van der Waals interactions with covalent bonding

    Directory of Open Access Journals (Sweden)

    Finkelstein Alexei V

    2007-07-01

    Full Text Available Abstract Background The prediction of ligand binding or protein structure requires very accurate force field potentials – even small errors in force field potentials can make a 'wrong' structure (from the billions possible more stable than the single, 'correct' one. However, despite huge efforts to optimize them, currently-used all-atom force fields are still not able, in a vast majority of cases, even to keep a protein molecule in its native conformation in the course of molecular dynamics simulations or to bring an approximate, homology-based model of protein structure closer to its native conformation. Results A strict analysis shows that a specific coupling of multi-atom Van der Waals interactions with covalent bonding can, in extreme cases, increase (or decrease the interaction energy by about 20–40% at certain angles between the direction of interaction and the covalent bond. It is also shown that on average multi-body effects decrease the total Van der Waals energy in proportion to the square root of the electronic component of dielectric permittivity corresponding to dipole-dipole interactions at small distances, where Van der Waals interactions take place. Conclusion The study shows that currently-ignored multi-atom Van der Waals interactions can, in certain instances, lead to significant energy effects, comparable to those caused by the replacement of atoms (for instance, C by N in conventional pairwise Van der Waals interactions.

  19. NATO Advanced Research Workshop on Dynamics of Polyatomic Van der Waals Complexes

    CERN Document Server

    Janda, Kenneth

    1991-01-01

    This publication is the Proceedings of the NATO Advanced Research Workshop (ARW) on the Dynamics of Polyatomic Van der Waals Molecules held at the Chateau de Bonas, Castera-Verduzan, France, from August 21 through August 26, 1989. Van der Waals complexes provide important model problems for understanding energy transfer and dissipation. These processes can be described in great detail for Van der Waals complexes, and the insight gained from such studies can be applied to more complicated chemical problems that are not amenable to detailed study. The workshop concentrated on the current questions and future prospects for extend­ ing our highly detailed knowledge of triatomic Van der Waals molecule dynamics to polyatomic molecules and clusters (one molecule surrounded by several, or up to sev­ eral tens of, atoms). Both experimental and theoretical studies were discussed, with particular emphasis on the dynamical behavior of dissociation as observed in the dis­ tributions of quantum states of the dissociatio...

  20. Dipole-dipole van der Waals interaction in alkali halides

    International Nuclear Information System (INIS)

    Thakur, B.N.; Thakur, K.P.

    1978-01-01

    Values of van der Waals dipole-dipole constants and interaction energetics of alkali halides are reported using the recent data. The values obtained are somewhat larger than those of earlier workers. (orig.) [de

  1. Nucleotide insertion initiated by van der Waals interaction during ...

    Indian Academy of Sciences (India)

    renormalized van der Waals (vdW) interaction of a stronger type, the ..... can be used to determine the electrostatic dipole–dipole, .... water molecule and a surface oxygen atom. ..... understand proteins electronic interaction.54 Here, we.

  2. Modified Van der Waals equation and law of corresponding states

    Science.gov (United States)

    Zhong, Wei; Xiao, Changming; Zhu, Yongkai

    2017-04-01

    It is well known that the Van der Waals equation is a modification of the ideal gas law, yet it can be used to describe both gas and liquid, and some important messages can be obtained from this state equation. However, the Van der Waals equation is not a precise state equation, and it does not give a good description of the law of corresponding states. In this paper, we expand the Van der Waals equation into its Taylor's series form, and then modify the fourth order expansion by changing the constant Virial coefficients into their analogous ones. Via this way, a more precise result about the law of corresponding states has been obtained, and the law of corresponding states can then be expressed as: in terms of the reduced variables, all fluids should obey the same equation with the analogous Virial coefficients. In addition, the system of 3 He with quantum effects has also been taken into consideration with our modified Van der Waals equation, and it is found that, for a normal system without quantum effect, the modification on ideal gas law from the Van der Waals equation is more significant than the real case, however, for a system with quantum effect, this modification is less significant than the real case, thus a factor is introduced in this paper to weaken or strengthen the modification of the Van der Waals equation, respectively.

  3. Infrared photodissociation of van der Waals molecules containing ethylene

    International Nuclear Information System (INIS)

    Casassa, M.P.; Bomse, D.S.; Janda, K.C.

    1981-01-01

    Vibrational predissociation line shapes in the n 7 region of the ethylene spectrum are measured for van der Waals molecules of ethylene bound to Ne, Ar, Kr, C 2 H 4 , C 2 F 4 , and larger ethylene clusters. The predissociative rate is very fast for this group of molecules. The vibrationally excited state lifetimes are 0.44, 0.59 and 0.89 x 10 -12 sec for (C 2 H 4 ) 2 , ArxC 2 H 4 , and C 2 H 4 xC 2 F 4 respectively. That the observed line shapes are homogeneous is demonstrated by the fact that a low-power, narrow frequency bandwidth laser can dissociate a large fraction of the initial ensemble of ethylene clusters. The observed transition probability is proportional to the number of ethylene subunits for clusters containing three or fewer ethylene subunits. These observations are interpreted in terms of intramolecular energy flow directly from ethylene n 7 to the weak van der Waals modes of motion

  4. Nanostructure van der Waals interaction between a quantum well and a quantum dot atom

    International Nuclear Information System (INIS)

    Horing, Norman J Morgenstern

    2006-01-01

    We examine the van der Waals interaction between mobile plasma electrons in a narrow quantum well nanostructure and a quantum dot atom. This formulation of the van der Waals interaction exhibits it to second order as the correlation energy (self-energy) of the dot-atom electrons mediated by the image potential arising from the dynamic, nonlocal and spatially inhomogeneous polarization of the quantum well plasma electrons. This image potential of the quantum-well plasma is, in turn, determined by the dynamic, nonlocal, inhomogeneous screening function of the quantum well, which involves the space-time matrix inversion of its spatially inhomogeneous, nonlocal and time-dependent dielectric function. The latter matrix inversion is carried out exactly, in closed form, and the van der Waals energy is evaluated in the electrostatic limit to dipole-dipole terms

  5. van der Waals interactions in a magnetodielectric medium

    International Nuclear Information System (INIS)

    Spagnolo, S.; Dalvit, D. A. R.; Milonni, P. W.

    2007-01-01

    The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magnetodielectric medium. Unlike previous calculations which infer the atom-atom interaction from the dilute-medium limit of the macroscopic, many-body van der Waals interaction, the interaction is calculated directly for the system of two atoms in a magnetodielectric medium. Two approaches are presented, the first based on the quantized electromagnetic field in a dispersive medium without absorption and the second on Green functions that allow for absorption. We show that the correct van der Waals interactions are obtained regardless of whether absorption in the host medium is explicitly taken into account

  6. New bases for the evaluation of interaction energies: An ab initio study of the CO-Ne van der Waals complex intermolecular potential and ro-vibrational spectrum

    International Nuclear Information System (INIS)

    Bouzon Capelo, Silvia; Baranowska-Laczkowska, Angelika; Fernandez, Berta

    2011-01-01

    Graphical abstract: CO-Ne IPES. Highlights: → From the LPol, MLPol, and aug-pc-2 bases we obtained new bases for the evaluation of CO-Ne interaction energies. → We checked the bases on the evaluation of the rovibrational spectrum. → The results were satisfactory, being the new bases more efficient than those previously available. - Abstract: Recently we have derived new efficient basis sets for the evaluation of interaction energies in the X-Y (X, Y = He, Ne, Ar) van der Waals complexes. Here we extend the study to the CO-Ne complex. For this, we start with a systematic basis set study, where the LPol, MLPol and Jensen's aug-pc-2 basis sets are considered as starting point (for the Ne atom LPol bases are developed). As reference we take interaction energy results obtained with Dunning's augmented correlation consistent polarized valence basis sets. In all cases we test extensions with different sets of midbond functions. With the selected bases we evaluate CCSD(T) interaction potentials, and to check the potentials further, we obtain the ro-vibrational spectrum of the complex. The results are compared to the available experimental data.

  7. On the dynamic London-van der Waals interaction

    International Nuclear Information System (INIS)

    Guzman, A.

    2003-08-01

    We present a theory of atomic reflection by evanescent waves in the quantized electromagnetic field vacuum that yields an analytical expression for the radiation pressure resulting from the combined effect of the evanescent field and spontaneous emission. The dynamic London-van der Waals potential between atoms and a dielectric wall is introduced as the effective interaction between the induced oscillating atomic dipole and its dipole image. Dissipative effects due to the imaginary part of the London-van der Waals potential are predicted. (author)

  8. van der Waals interaction between a microparticle and a single-walled carbon nanotube

    International Nuclear Information System (INIS)

    Blagov, E. V.; Mostepanenko, V. M.; Klimchitskaya, G. L.

    2007-01-01

    The Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-walled carbon nanotube are obtained. The single-walled nanotube is considered as a cylindrical sheet carrying a two-dimensional free-electron gas with appropriate boundary conditions on the electromagnetic field. The obtained formulas are used to calculate the van der Waals free energy and force between a hydrogen atom (molecule) and single-walled carbon nanotubes of different radii. Comparison studies of the van der Waals interaction of hydrogen atoms with single-walled and multiwalled carbon nanotubes show that depending on atom-nanotube separation distance, the idealization of graphite dielectric permittivity is already applicable to nanotubes with only two or three walls

  9. Characterization of rarefaction waves in van der Waals fluids

    Science.gov (United States)

    Yuen, Albert; Barnard, John J.

    2015-12-01

    We calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015), 10.1103/PhysRevE.92.033019] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

  10. Graphene on metals: A van der Waals density functional study

    DEFF Research Database (Denmark)

    Vanin, Marco; Mortensen, Jens Jørgen; Kelkkanen, Kari André

    2010-01-01

    We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni...

  11. The role of van der Waals interactions in chemical reactions

    International Nuclear Information System (INIS)

    Takayanagi, Toshiyuki

    1998-01-01

    We are studying the role of van der Waals interactions in the chemical reactions from the theoretical view point, especially, a case related to the tunnel effect. The fist case that the cumulative reaction probability depends on the tunnel effect was increased by the van der waals force. This case was proved by theoretical calculation of the reaction rate constant of the reaction: Mu + F2 → MuF + F. The second case was that a van der Waals well was so deep that pseudo bound state was observed in the reaction: F + H 2 → HF + H. A van der Waals complex such as AB(v=j=0)...C was excited to the resonance state of AB(vij)...C and A...BC(v,j) by laser, than the resonance state proceeded to AB + C (predissociation) or A + BC(pre-reaction). We succeeded for the first time to calculate theoretically the pre-reaction by the real three dimentional potential curve. The pre-reaction can be observed only the case that the tunnel probability is larger than the non-adiabatic transition probability. The chemical reactions in solid were explained, too. (S.Y.)

  12. Many body effects in the van der Waals force

    International Nuclear Information System (INIS)

    Perez, P.; Claro, F.

    1985-08-01

    A classical model of fluctuating dipoles is proposed for the evaluation of many-body effects in the van der Waals force between neutral polarizable particles. The method is applied to solid xenon giving the correct low temperature stable structure, unlike the usual two-body potential result. (author)

  13. Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Buch, V.

    2003-01-01

    Roč. 68, č. 12 (2003), s. 2283-2291 ISSN 0010-0765 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : van der Waals interactions * aqueous droplets * coalescence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.041, year: 2003

  14. Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

    International Nuclear Information System (INIS)

    Zheng, Rui; Zheng, Limin; Yang, Minghui; Lu, Yunpeng

    2015-01-01

    Theoretical studies of the potential energy surface (PES) and bound states are performed for the N 2 –N 2 O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N 2 O monomer is near the N 2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm −1 , which is in good agreement with the available experimental data of 22.334 cm −1 . A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers 14 N 2 –N 2 O and 15 N 2 –N 2 O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters

  15. Molecular interactions in particular Van der Waals nanoclusters

    Energy Technology Data Exchange (ETDEWEB)

    Jungclas, Hartmut; Schmidt, Lothar [Marburg Univ. (Germany). Chemistry Dept.; Komarov, Viacheslav V.; Popova, Anna M. [Marburg Univ. (Germany). Chemistry Dept.; Lomonosov Moscow State Univ. (Russian Federation). Skobeltzin Inst. of Nuclear Physics

    2017-04-01

    A method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M{sub 0}) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M{sub 1} and M{sub 2}) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M{sub 0} is a linear hydrocarbon molecule C{sub 5}H{sub 10} and M{sub 1} and M{sub 2} are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M{sub 0}, M{sub 1}) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M{sub 0}, M{sub 1}) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

  16. Augmented van der Waals Equations of State: SAFT-VR versus Yukawa Based van der Waals Equation

    Czech Academy of Sciences Publication Activity Database

    Nezbeda, Ivo; Melnyk, R.; Trokhymchuk, A.

    2011-01-01

    Roč. 309, č. 2 (2011), s. 174-178 ISSN 0378-3812 R&D Projects: GA AV ČR IAA400720710 Institutional research plan: CEZ:AV0Z40720504 Keywords : perturbation theory * SAFT-VR * augmented van der Waals Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.139, year: 2011

  17. Theoretical Study of the Pyridine-Helium van der Waals Complexes

    DEFF Research Database (Denmark)

    v, Hubert; Henriksen, Christian; Fernandez, Berta

    2015-01-01

    In this study we evaluate a high-level ab initio ground-state intermolecular potential-energy surface for the pyridine–He van der Waals complex, using the CCSD(T) method and Dunning’s augmented correlation consistent polarized valence double-ζ basis set extended with a set of 3s3p2d1f1g midbond...

  18. Effect of van der Waals interactions on the structural and binding properties of GaSe

    Energy Technology Data Exchange (ETDEWEB)

    Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru [Tomsk State University, Lenin Avenue 36, 634050 Tomsk (Russian Federation); Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru [Tomsk State University, Lenin Avenue 36, 634050 Tomsk (Russian Federation); Kemerovo State University, Krasnaya 6, 650043 Kemerovo (Russian Federation); Shandakov, Sergey D. [Kemerovo State University, Krasnaya 6, 650043 Kemerovo (Russian Federation)

    2015-12-15

    The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Se bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.

  19. Infrared detection and photon energy up-conversion in graphene layer infrared photodetectors integrated with LEDs based on van der Waals heterostructures: Concept, device model, and characteristics

    Science.gov (United States)

    Ryzhii, V.; Otsuji, T.; Ryzhii, M.; Karasik, V. E.; Shur, M. S.

    2017-09-01

    We propose the concept of the infrared detection and photon energy up-conversion in the devices using the integration of the graphene layer infrared detectors (GLIPs) and the light emitting diodes (LEDs) based on van der Waals (vdW) heterostructures. Using the developed device model of the GLIP-LEDs, we calculate their characteristics. The GLIP-LED devices can operate as the detectors of far- and mid infrared radiation (FIR and MIR) with an electrical output or with near-infrared radiation (NIR) or visible radiation (VIR) output. In the latter case, GLIP-LED devices function as the photon energy up-converters of FIR and MIR to NIR or VIR. The operation of GLIP-LED devices is associated with the injection of the electron photocurrent produced due to the interband absorption of the FIR/MIR photons in the GLIP part into the LED emitting NIR/VIR photons. We calculate the GLIP-LED responsivity and up-conversion efficiency as functions the structure parameters and the energies of the incident FIR/MIR photons and the output NIR/VIR photons. The advantages of the GLs in the vdW heterostructures (relatively high photoexcitation rate from and low capture efficiency into GLs) combined with the reabsorption of a fraction of the NIR/FIR photon flux in the GLIP (which can enable an effective photonic feedback) result in the elevated GLIP-LED device responsivity and up-conversion efficiency. The positive optical feedback from the LED section of the device lead to increasing current injection enabling the appearance of the S-type current-voltage characteristic with a greatly enhanced responsivity near the switching point and current filamentation.

  20. Dynamical screening of the van der Waals interaction between graphene layers

    International Nuclear Information System (INIS)

    Dappe, Y J; Bolcatto, P G; Ortega, J; Flores, F

    2012-01-01

    The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp 3 d 5 basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.

  1. Dynamical screening of the van der Waals interaction between graphene layers.

    Science.gov (United States)

    Dappe, Y J; Bolcatto, P G; Ortega, J; Flores, F

    2012-10-24

    The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp(3)d(5) basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.

  2. The van der Waals interaction of microparticles with a substrate characterized by a nonlocal response

    International Nuclear Information System (INIS)

    Dorofeyev, Illarion

    2007-01-01

    The van der Waals energy of the system constituted by a microparticle and a solid surface characterized by a nonlocal response is calculated taking into account an influence of another microparticle. A saturation of the dispersion interaction at short distances from the surface both for the spectral density of energy and for the total energy is shown. The known McLachlan expression for the pair and triple energies in the case of local media directly follows from the obtained general expression

  3. Quark confinement potential and color Van der Waals force

    International Nuclear Information System (INIS)

    Zheng Yuming; Hua Daping; Liu Zuhua

    1985-01-01

    The color-analog Van der Waals force between two hadrons is studied by use of the coupling channel resonating group method in the framework of the Gaussian-type quark confinement potential. The problem of the boundary values for the two channel coupling differential equations is changed to the problem of the initial values. The equations are solved numerically by use of the Gear mehtod. The calculated results show that there is no color Van der Waals force between hadrons in the confinement potential model. This indicates that the confinement potential model not only can describe the internal structure of hadrons but also can be used to calculate the hadron-hadron interactions if the quark confinement potential is chosen properly

  4. Quantum field theory of van der Waals friction

    International Nuclear Information System (INIS)

    Volokitin, A. I.; Persson, B. N. J.

    2006-01-01

    van der Waals friction between two semi-infinite solids, and between a small neutral particle and semi-infinite solid is studied using thermal quantum field theory in the Matsubara formulation. We show that the friction to linear order in the sliding velocity can be obtained from the equilibrium Green functions and that our treatment can be extended for bodies with complex geometry. The calculated friction agrees with the friction obtained using a dynamical modification of the Lifshitz theory, which is based on the fluctuation-dissipation theorem. We show that it should be possible to measure the van der Waals friction in noncontact friction experiment using state-of-the-art equipment

  5. Evidence for van der Waals adhesion in gecko setae

    OpenAIRE

    Autumn, Kellar; Sitti, Metin; Liang, Yiching A.; Peattie, Anne M.; Hansen, Wendy R.; Sponberg, Simon; Kenny, Thomas W.; Fearing, Ronald; Israelachvili, Jacob N.; Full, Robert J.

    2002-01-01

    Geckos have evolved one of the most versatile and effective adhesives known. The mechanism of dry adhesion in the millions of setae on the toes of geckos has been the focus of scientific study for over a century. We provide the first direct experimental evidence for dry adhesion of gecko setae by van der Waals forces, and reject the use of mechanisms relying on high surface polarity, including capillary adhesion. The toes of live Tokay geckos were highly hydrophobic, and adhered equally well ...

  6. Van der Waals interaction between metal and atom

    International Nuclear Information System (INIS)

    Rao, P.R.; Mukhopadhyay, G.

    1984-07-01

    A dielectric response approach to the Van der Waals interaction between an atom and a planar metal surface is presented. An exact formula in terms of a form factor is derived within the point dipole approximation and non-retarded limit valid for shorter separation. The interaction potential is studied via SCIB model, and a substantial modification over its classical form is found at shorter distances. (author)

  7. Self-Aligned van der Waals Heterojunction Diodes and Transistors.

    Science.gov (United States)

    Sangwan, Vinod K; Beck, Megan E; Henning, Alex; Luo, Jiajia; Bergeron, Hadallia; Kang, Junmo; Balla, Itamar; Inbar, Hadass; Lauhon, Lincoln J; Hersam, Mark C

    2018-02-14

    A general self-aligned fabrication scheme is reported here for a diverse class of electronic devices based on van der Waals materials and heterojunctions. In particular, self-alignment enables the fabrication of source-gated transistors in monolayer MoS 2 with near-ideal current saturation characteristics and channel lengths down to 135 nm. Furthermore, self-alignment of van der Waals p-n heterojunction diodes achieves complete electrostatic control of both the p-type and n-type constituent semiconductors in a dual-gated geometry, resulting in gate-tunable mean and variance of antiambipolar Gaussian characteristics. Through finite-element device simulations, the operating principles of source-gated transistors and dual-gated antiambipolar devices are elucidated, thus providing design rules for additional devices that employ self-aligned geometries. For example, the versatility of this scheme is demonstrated via contact-doped MoS 2 homojunction diodes and mixed-dimensional heterojunctions based on organic semiconductors. The scalability of this approach is also shown by fabricating self-aligned short-channel transistors with subdiffraction channel lengths in the range of 150-800 nm using photolithography on large-area MoS 2 films grown by chemical vapor deposition. Overall, this self-aligned fabrication method represents an important step toward the scalable integration of van der Waals heterojunction devices into more sophisticated circuits and systems.

  8. Calculations of the thermal expansion, cohesive energy and thermodynamic stability of a Van der Waals crystal - fullerene C60

    International Nuclear Information System (INIS)

    Zubov, V.I.; Tretiakov, N.P.; Teixeira Rabelo, J.N.; Sanchez Ortiz, J.F.

    1994-01-01

    The temperature dependence of the intermolecular distance and the cohesive energy in the high-temperature modification of C 60 solid fullerene was studied on basis of the correlative method of unsymmetrized self-consistent field. The central intermolecular potential of Girifalco and its approximation by Yakub were used. We conclude about the decisive role of anharmonic effects at high temperatures. The discrepancy between the calculated and experimental values of intermolecular distance does not exceed 0.8% on the whole temperature interval. The temperature of loss of thermodynamic stability was obtained (∼1915 K) and a possible melting temperature was estimated (∼1400 K). ((orig.))

  9. Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar–BrCl dimer

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Rui [School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou (China); Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China); Li, Song, E-mail: lsong@yangtzeu.edu.cn [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Chen, Shan-Jun; Chen, Yan [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Zheng, Li-Min [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China)

    2015-09-08

    Highlights: • A two-dimensional potential for Ar–BrCl is constructed at the CCSD(T) level. • The PES is characterized by three minima and two saddle points between them. • Bound state calculations were carried out for the complex. - Abstract: The intermolecular potential energy surface (PES) of the ground electronic state for the Ar–BrCl dimer is constructed at the CCSD(T) level with the aug-cc-pVQZ basis set and mid-bond functions. The PES is characterized by three minima and two saddle points. The global minimum corresponding to a collinear Ar–BrCl configuration, which has been observed experimentally, is located at R = 4.10 Å and θ = 2.5° with a well depth of −285.207 cm{sup −1}. A nearly T-shaped structure and an anti-linear Ar–ClBr geometry is also predicted. The bound state calculations are preformed to study intermolecular vibrational modes, rotational levels and average structures for the complex. Our transition frequencies, spectroscopic constants and average structures for all isotopomers of the collinear isomer agree well with experimental data. We have also provided pure rotational transitional frequencies for both nearly T-shaped and anti-linear isomers. These results are significant for further experimental investigations of the Ar–BrCl dimer.

  10. Van der Waals cohesion and plasmon excitations in C60 fullerite

    International Nuclear Information System (INIS)

    Lambin, P.; Lucas, A.A.

    1993-01-01

    The Van der Waals cohesive energy of C 60 fullerite is evaluated from the zero-point energy of multipole plasmons fluctuating on the highly-polarizable Bucky balls. These hollow molecules are treated as dielectric shells. The shell material is an isotropic continuum with a dielectric function designed to exhibit the plasmon resonances observed in other forms of solid carbon in the ultraviolet. (orig.)

  11. Resonance oscillations of nonreciprocal long-range van der Waals forces between atoms in electromagnetic fields

    Science.gov (United States)

    Sherkunov, Yury

    2018-03-01

    We study theoretically the van der Waals interaction between two atoms out of equilibrium with an isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating, and nonreciprocal due to resonance absorption and emission of virtual photons. We suggest that the van der Waals forces can be controlled and manipulated by tuning the spectrum of artificially created random light.

  12. Excitons in van der Waals heterostructures

    DEFF Research Database (Denmark)

    Latini, Simone; Olsen, Thomas; Thygesen, Kristian Sommer

    2015-01-01

    The existence of strongly bound excitons is one of the hallmarks of the newly discovered atomically thin semiconductors. While it is understood that the large binding energy is mainly due to the weak dielectric screening in two dimensions, a systematic investigation of the role of screening on two......-dimensional (2D) excitons is still lacking. Here we provide a critical assessment of a widely used 2D hydrogenic exciton model, which assumes a dielectric function of the form epsilon(q) = 1 + 2 pi alpha q, and we develop a quasi-2D model with a much broader applicability. Within the quasi-2D picture, electrons...... exciton binding energies in both isolated and supported 2D materials. For isolated 2D materials, the quasi-2D treatment yields results almost identical to those of the strict 2D model, and both are in good agreement with ab initio many-body calculations. On the other hand, for more complex structures...

  13. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

    International Nuclear Information System (INIS)

    Angyan, Janos G.; Gerber, Iann C.; Savin, Andreas; Toulouse, Julien

    2005-01-01

    Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers

  14. Cl-intercalated graphene on SiC: Influence of van der Waals forces

    KAUST Repository

    Cheng, Yingchun; Zhu, Zhiyong; Schwingenschlö gl, Udo

    2013-01-01

    The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.

  15. Mixed Dimensional Van der Waals Heterostructures for Opto-Electronics.

    Science.gov (United States)

    Jariwala, Deep

    The isolation of a growing number of two-dimensional (2D) materials has inspired worldwide efforts to integrate distinct 2D materials into van der Waals (vdW) heterostructures. While a tremendous amount of research activity has occurred in assembling disparate 2D materials into ``all-2D'' van der Waals heterostructures, this concept is not limited to 2D materials alone. Given that any passivated, dangling bond-free surface will interact with another via vdW forces, the vdW heterostructure concept can be extended to include the integration of 2D materials with non-2D materials that adhere primarily through noncovalent interactions. In the first part of this talk I will present our work on emerging mixed-dimensional (2D + nD, where n is 0, 1 or 3) heterostructure devices performed at Northwestern University. I will present two distinct examples of gate-tunable p-n heterojunctions 1. Single layer n-type MoS2\\ (2D) combined with p-type semiconducting single walled carbon nanotubes (1D) and 2. Single layer MoS2 combined with 0D molecular semiconductor, pentacene. I will present the unique electrical properties, underlying charge transport mechanisms and photocurrent responses in both the above systems using a variety of scanning probe microscopy techniques as well as computational analysis. This work shows that van der Waals interactions are robust across different dimensionalities of materials and can allow fabrication of semiconductor devices with unique geometries and properties unforeseen in bulk semiconductors. Finally, I will briefly discuss our recent work from Caltech on near-unity absorption in atomically-thin photovoltaic devices. This work is supported by the Materials Research Center at Northwestern University, funded by the National Science Foundation (NSF DMR-1121262) and the Resnick Sustainability Institute at Caltech.

  16. Van der Waals phase transition in the framework of holography

    International Nuclear Information System (INIS)

    Zeng, Xiao-Xiong; Li, Li-Fang

    2017-01-01

    Phase structure of the quintessence Reissner–Nordström–AdS black hole is probed by the nonlocal observables such as holographic entanglement entropy and two point correlation function. Our result shows that, as the case of the thermal entropy, both the observables exhibit the Van der Waals-like phase transition. To reinforce this conclusion, we further check the equal area law for the first order phase transition and critical exponent of the heat capacity for the second order phase transition. We also discuss the effect of the state parameter on the phase structure of the nonlocal observables.

  17. Nano Electronics on Atomically Controlled van der Waals Quantum Heterostructures

    Science.gov (United States)

    2018-02-19

    AFRL-AFOSR-JP-TR-2018-0012 Nano Electronics on Atomically Controlled van der Waals Quantum Heterostructures PHILIP Kim HARVARD COLLEGE PRESIDENT...21-02-2018 2.  REPORT TYPE      Final 3.  DATES COVERED (From - To)      15 Aug 2015 to 14 Feb 2017 4.  TITLE AND SUBTITLE Nano Electronics on...NOTES 14.  ABSTRACT We report molecular beam epitaxial growth and electronic transport properties of high quality topological insulator Bi2Se3 thin films

  18. Interlayer excitons in a bulk van der Waals semiconductor

    DEFF Research Database (Denmark)

    Arora, Ashish; Drueppel, Matthias; Schmidt, Robert

    2017-01-01

    Bound electron-hole pairs called excitons govern the electronic and optical response of many organic and inorganic semiconductors. Excitons with spatially displaced wave functions of electrons and holes (interlayer excitons) are important for Bose-Einstein condensation, superfluidity......, dissipationless current flow, and the light-induced exciton spin Hall effect. Here we report on the discovery of interlayer excitons in a bulk van der Waals semiconductor. They form due to strong localization and spin-valley coupling of charge carriers. By combining high-field magneto-reflectance experiments...

  19. Van der Waals pressure sensors using reduced graphene oxide composites

    Science.gov (United States)

    Jung, Ju Ra; Ahn, Sung Il

    2018-04-01

    Reduced graphene oxide (RGO) films intercalated with various polymers were fabricated by reaction-based self-assembly, and their characteristics as vacuum pressure sensors based on van der Waals interactions were studied. At low temperature, the electrical resistances of the samples decrease linearly with increasing vacuum pressure, whereas at high temperature the variation of the electrical resistance shows secondary order curves. Among all samples, the poly vinyl alcohol intercalated RGO shows the highest sensitivity, being almost two times more sensitive than reference RGO. All samples show almost the same signal for repetitive sudden pressure changes, indicating reasonable reproducibility and durability.

  20. Van der Waals phase transition in the framework of holography

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Xiao-Xiong, E-mail: xxzeng@itp.ac.cn [State School of Material Science and Engineering, Chongqing Jiaotong University, Chongqing 400074 (China); Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Li, Li-Fang, E-mail: lilf@itp.ac.cn [State Key Laboratory of Space Weather, National Space Science Center, Chinese Academy of Sciences, Beijing 100190 (China)

    2017-01-10

    Phase structure of the quintessence Reissner–Nordström–AdS black hole is probed by the nonlocal observables such as holographic entanglement entropy and two point correlation function. Our result shows that, as the case of the thermal entropy, both the observables exhibit the Van der Waals-like phase transition. To reinforce this conclusion, we further check the equal area law for the first order phase transition and critical exponent of the heat capacity for the second order phase transition. We also discuss the effect of the state parameter on the phase structure of the nonlocal observables.

  1. Van der Waals phase transition in the framework of holography

    Directory of Open Access Journals (Sweden)

    Xiao-Xiong Zeng

    2017-01-01

    Full Text Available Phase structure of the quintessence Reissner–Nordström–AdS black hole is probed by the nonlocal observables such as holographic entanglement entropy and two point correlation function. Our result shows that, as the case of the thermal entropy, both the observables exhibit the Van der Waals-like phase transition. To reinforce this conclusion, we further check the equal area law for the first order phase transition and critical exponent of the heat capacity for the second order phase transition. We also discuss the effect of the state parameter on the phase structure of the nonlocal observables.

  2. The role of van der waals interaction on quantum-mechanical tunneling

    Energy Technology Data Exchange (ETDEWEB)

    Takayanagi, Toshiyuki; Kurosaki, Yuzuru [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-10-01

    We present three-dimensional quantum cumulative reaction probabilities for the F + H{sub 2}, D{sub 2}, and HD reactions with a special emphasis on resonances associated with quasi-bound states localized in the reactant van der Waals region of the potential energy surface. The accurate ab initio potential surface of Stark and Werner and the less accurate 5SEC-W surface developed by Truhlar and co-workers have been employed. (author)

  3. Van der Waals Forces and Photon-Less Effective Field Theory

    International Nuclear Information System (INIS)

    Arriola, E.R.

    2011-01-01

    In the ultra-cold regime Van der Waals forces between neutral atoms can be represented by short range effective interactions. We show that universal low energy scaling features of the underlying vdW long range force stemming from two photon exchange impose restrictions on an Effective Field Theory without explicit photons. The role of naively redundant operators, relevant to the definition of three body forces, is also analyzed. (author)

  4. Evidence for van der Waals adhesion in gecko setae.

    Science.gov (United States)

    Autumn, Kellar; Sitti, Metin; Liang, Yiching A; Peattie, Anne M; Hansen, Wendy R; Sponberg, Simon; Kenny, Thomas W; Fearing, Ronald; Israelachvili, Jacob N; Full, Robert J

    2002-09-17

    Geckos have evolved one of the most versatile and effective adhesives known. The mechanism of dry adhesion in the millions of setae on the toes of geckos has been the focus of scientific study for over a century. We provide the first direct experimental evidence for dry adhesion of gecko setae by van der Waals forces, and reject the use of mechanisms relying on high surface polarity, including capillary adhesion. The toes of live Tokay geckos were highly hydrophobic, and adhered equally well to strongly hydrophobic and strongly hydrophilic, polarizable surfaces. Adhesion of a single isolated gecko seta was equally effective on the hydrophobic and hydrophilic surfaces of a microelectro-mechanical systems force sensor. A van der Waals mechanism implies that the remarkable adhesive properties of gecko setae are merely a result of the size and shape of the tips, and are not strongly affected by surface chemistry. Theory predicts greater adhesive forces simply from subdividing setae to increase surface density, and suggests a possible design principle underlying the repeated, convergent evolution of dry adhesive microstructures in gecko, anoles, skinks, and insects. Estimates using a standard adhesion model and our measured forces come remarkably close to predicting the tip size of Tokay gecko seta. We verified the dependence on size and not surface type by using physical models of setal tips nanofabricated from two different materials. Both artificial setal tips stuck as predicted and provide a path to manufacturing the first dry, adhesive microstructures.

  5. Interlayer excitons in a bulk van der Waals semiconductor.

    Science.gov (United States)

    Arora, Ashish; Drüppel, Matthias; Schmidt, Robert; Deilmann, Thorsten; Schneider, Robert; Molas, Maciej R; Marauhn, Philipp; Michaelis de Vasconcellos, Steffen; Potemski, Marek; Rohlfing, Michael; Bratschitsch, Rudolf

    2017-09-21

    Bound electron-hole pairs called excitons govern the electronic and optical response of many organic and inorganic semiconductors. Excitons with spatially displaced wave functions of electrons and holes (interlayer excitons) are important for Bose-Einstein condensation, superfluidity, dissipationless current flow, and the light-induced exciton spin Hall effect. Here we report on the discovery of interlayer excitons in a bulk van der Waals semiconductor. They form due to strong localization and spin-valley coupling of charge carriers. By combining high-field magneto-reflectance experiments and ab initio calculations for 2H-MoTe 2 , we explain their salient features: the positive sign of the g-factor and the large diamagnetic shift. Our investigations solve the long-standing puzzle of positive g-factors in transition metal dichalcogenides, and pave the way for studying collective phenomena in these materials at elevated temperatures.Excitons, quasi-particles of bound electron-hole pairs, are at the core of the optoelectronic properties of layered transition metal dichalcogenides. Here, the authors unveil the presence of interlayer excitons in bulk van der Waals semiconductors, arising from strong localization and spin-valley coupling of charge carriers.

  6. Evaluation of van der Waals density functionals for layered materials

    Science.gov (United States)

    Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

    2018-03-01

    In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

  7. Observing Imperfection in Atomic Interfaces for van der Waals Heterostructures.

    Science.gov (United States)

    Rooney, Aidan P; Kozikov, Aleksey; Rudenko, Alexander N; Prestat, Eric; Hamer, Matthew J; Withers, Freddie; Cao, Yang; Novoselov, Kostya S; Katsnelson, Mikhail I; Gorbachev, Roman; Haigh, Sarah J

    2017-09-13

    Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at the interfaces. Here we present the first systematic study of interfaces in van der Waals heterostructure using cross-sectional scanning transmission electron microscope (STEM) imaging. By measuring interlayer separations and comparing these to density functional theory (DFT) calculations we find that pristine interfaces exist between hBN and MoS 2 or WS 2 for stacks prepared by mechanical exfoliation in air. However, for two technologically important transition metal dichalcogenide (TMDC) systems, MoSe 2 and WSe 2 , our measurement of interlayer separations provide the first evidence for impurity species being trapped at buried interfaces with hBN interfaces that are flat at the nanometer length scale. While decreasing the thickness of encapsulated WSe 2 from bulk to monolayer we see a systematic increase in the interlayer separation. We attribute these differences to the thinnest TMDC flakes being flexible and hence able to deform mechanically around a sparse population of protruding interfacial impurities. We show that the air sensitive two-dimensional (2D) crystal NbSe 2 can be fabricated into heterostructures with pristine interfaces by processing in an inert-gas environment. Finally we find that adopting glovebox transfer significantly improves the quality of interfaces for WSe 2 compared to processing in air.

  8. Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles

    DEFF Research Database (Denmark)

    Reimers, Jeffrey R.; Ford, Michael J.; Marcuccio, Sebastian M.

    2017-01-01

    Chemists generally believe that covalent and ionic bonds form much stronger links between atoms than the van der Waals force does. However, this is not always so. We present cases in which van der Waals dispersive forces introduce new competitive bonding possibilities rather than just modulating...

  9. Supersonic molecular beam electric resonance spectroscopy and van der Waals molecules

    International Nuclear Information System (INIS)

    Luftman, H.S.

    1982-09-01

    A supersonic molecular beam electric resonance (MBER) spectrometer was built to study the radiofrequency spectra of weakly bound gas phase van der Waals molecules. The instrument and its operating characteristics are described in detail. Sample mass spectra of Ar-ClF gas mixtures are also presented as an illustration of the synthesis of van der Waals molecules. The Stark focusing process for linear polar molecules is discussed and computer-simulated using both second order perturbation and variational methods. Experimental refocusing spectra of OCS and ClF are studied and compared with these trajectory calculations. Though quantitative fitting is poor, there are strong qualitative indicators that the central part of a supersonic beam consists of molecules with a significantly greater population in the lowest energy rotational states than generally assumed. Flop in as opposed to flop out resonance signals for OCS are also numerically predicted and observed. The theoretical properties of the MBER spectrum for linear molecules are elaborated upon with special emphasis on line shape considerations. MBER spectra of OCS and ClF under a variety of conditions are presented and discussed in context to these predictions. There is some uncertainty expressed both in our own modeling and in the manner complex MBER spectra have been analyzed in the past. Finally, an electrostatic potential model is used to quantitatively describe the class of van der Waals molecules Ar-MX, where MX is an alkali halide. Energetics and equilibrium geometries are calculated. The validity of using an electrostatic model to predict van der Waals bond properties is critically discussed

  10. Van der Waals equation of state revisited: importance of the dispersion correction.

    Science.gov (United States)

    de Visser, Sam P

    2011-04-28

    One of the most basic equations of state describing nonideal gases and liquids is the van der Waals equation of state, and as a consequence, it is generally taught in most first year undergraduate chemistry courses. In this work, we show that the constants a and b in the van der Waals equation of state are linearly proportional to the polarizability volume of the molecules in a gas or liquid. Using this information, a new thermodynamic one-parameter equation of state is derived that contains experimentally measurable variables and physics constants only. This is the first equation of state apart from the Ideal Gas Law that contains experimentally measurable variables and physics constants only, and as such, it may be a very useful and practical equation for the description of dilute gases and liquids. The modified van der Waals equation of state describes pV as the sum of repulsive and attractive intermolecular interaction energies that are represented by an exponential repulsion function between the electron clouds of the molecules and a London dispersion component, respectively. The newly derived equation of state is tested against experimental data for several gas and liquid examples, and the agreement is satisfactory. The description of the equation of state as a one-parameter function also has implications on other thermodynamic functions, such as critical parameters, virial coefficients, and isothermal compressibilities. Using our modified van der Waals equation of state, we show that all of these properties are a function of the molecular polarizability volume. Correlations of experimental data confirm the derived proportionalities.

  11. Isotope engineering of van der Waals interactions in hexagonal boron nitride

    Science.gov (United States)

    Vuong, T. Q. P.; Liu, S.; van der Lee, A.; Cuscó, R.; Artús, L.; Michel, T.; Valvin, P.; Edgar, J. H.; Cassabois, G.; Gil, B.

    2018-02-01

    Hexagonal boron nitride is a model lamellar compound where weak, non-local van der Waals interactions ensure the vertical stacking of two-dimensional honeycomb lattices made of strongly bound boron and nitrogen atoms. We study the isotope engineering of lamellar compounds by synthesizing hexagonal boron nitride crystals with nearly pure boron isotopes (10B and 11B) compared to those with the natural distribution of boron (20 at% 10B and 80 at% 11B). On the one hand, as with standard semiconductors, both the phonon energy and electronic bandgap varied with the boron isotope mass, the latter due to the quantum effect of zero-point renormalization. On the other hand, temperature-dependent experiments focusing on the shear and breathing motions of adjacent layers revealed the specificity of isotope engineering in a layered material, with a modification of the van der Waals interactions upon isotope purification. The electron density distribution is more diffuse between adjacent layers in 10BN than in 11BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

  12. Heterostructures based on inorganic and organic van der Waals systems

    International Nuclear Information System (INIS)

    Lee, Gwan-Hyoung; Lee, Chul-Ho; Zande, Arend M. van der; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Hone, James; Nuckolls, Colin; Heinz, Tony F.; Kim, Philip

    2014-01-01

    The two-dimensional limit of layered materials has recently been realized through the use of van der Waals (vdW) heterostructures composed of weakly interacting layers. In this paper, we describe two different classes of vdW heterostructures: inorganic vdW heterostructures prepared by co-lamination and restacking; and organic-inorganic hetero-epitaxy created by physical vapor deposition of organic molecule crystals on an inorganic vdW substrate. Both types of heterostructures exhibit atomically clean vdW interfaces. Employing such vdW heterostructures, we have demonstrated various novel devices, including graphene/hexagonal boron nitride (hBN) and MoS 2 heterostructures for memory devices; graphene/MoS 2 /WSe 2 /graphene vertical p-n junctions for photovoltaic devices, and organic crystals on hBN with graphene electrodes for high-performance transistors

  13. Engineering Low Dimensional Materials with van der Waals Interaction

    Science.gov (United States)

    Jin, Chenhao

    Two-dimensional van der Waals materials grow into a hot and big field in condensed matter physics in the past decade. One particularly intriguing thing is the possibility to stack different layers together as one wish, like playing a Lego game, which can create artificial structures that do not exist in nature. These new structures can enable rich new physics from interlayer interaction: The interaction is strong, because in low-dimension materials electrons are exposed to the interface and are susceptible to other layers; and the screening of interaction is less prominent. The consequence is rich, not only from the extensive list of two-dimensional materials available nowadays, but also from the freedom of interlayer configuration, such as displacement and twist angle, which creates a gigantic parameter space to play with. On the other hand, however, the huge parameter space sometimes can make it challenging to describe consistently with a single picture. For example, the large periodicity or even incommensurability in van der Waals systems creates difficulty in using periodic boundary condition. Worse still, the huge superlattice unit cell and overwhelming computational efforts involved to some extent prevent the establishment of a simple physical picture to understand the evolution of system properties in the parameter space of interlayer configuration. In the first part of the dissertation, I will focus on classification of the huge parameter space into subspaces, and introduce suitable theoretical approaches for each subspace. For each approach, I will discuss its validity, limitation, general solution, as well as a specific example of application demonstrating how one can obtain the most important effects of interlayer interaction with little computation efforts. Combining all the approaches introduced will provide an analytic solution to cover majority of the parameter space, which will be very helpful in understanding the intuitive physical picture behind

  14. Infrared hyperbolic metasurface based on nanostructured van der Waals materials

    Science.gov (United States)

    Li, Peining; Dolado, Irene; Alfaro-Mozaz, Francisco Javier; Casanova, Fèlix; Hueso, Luis E.; Liu, Song; Edgar, James H.; Nikitin, Alexey Y.; Vélez, Saül; Hillenbrand, Rainer

    2018-02-01

    Metasurfaces with strongly anisotropic optical properties can support deep subwavelength-scale confined electromagnetic waves (polaritons), which promise opportunities for controlling light in photonic and optoelectronic applications. We developed a mid-infrared hyperbolic metasurface by nanostructuring a thin layer of hexagonal boron nitride that supports deep subwavelength-scale phonon polaritons that propagate with in-plane hyperbolic dispersion. By applying an infrared nanoimaging technique, we visualize the concave (anomalous) wavefronts of a diverging polariton beam, which represent a landmark feature of hyperbolic polaritons. The results illustrate how near-field microscopy can be applied to reveal the exotic wavefronts of polaritons in anisotropic materials and demonstrate that nanostructured van der Waals materials can form a highly variable and compact platform for hyperbolic infrared metasurface devices and circuits.

  15. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    International Nuclear Information System (INIS)

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki

    2015-01-01

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10 −13 s from the passage of shock front, lateral collision produces NO 2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10 −12 s, shock normal to multilayers becomes more reactive, producing H 2 O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies

  16. Transport Properties Of Van Der Waals Hybrid Heterostructures.

    Science.gov (United States)

    Pacheco, M.; Orellana, P. A.; Felix, A. B.; Latge, A.

    Here we study transport properties of van der Waals heterostructures composed of carbon nanotubes adsorbed on nanoribbons of distinct 2D materials. Calculations of the electronic density of states and conductance of the hybrid systems are obtained in single band tight-binding approximation in the Green function formalism by adopting real-space renormalization schemes. We show that an analytical approach may be derived when both systems are formed by the same type of atoms. In the coupled structures the different electronic paths along the ribbons and finite nanotubes lead to quantum interference effects which are reflected as Fano antiresonances in the conductance. The electronic and transport properties of these materials are modulated by changing geometrical and structural parameters, such as the nanotube diameter and the widths and edge type of the ribbons. FONDECYT 1151316-1140571.

  17. Layered van der Waals crystals with hyperbolic light dispersion

    DEFF Research Database (Denmark)

    Gjerding, Morten Niklas; Petersen, R.; Pedersen, T.G.

    2017-01-01

    candidates for Purcell factor control of emission from diamond nitrogen-vacancy centers.Natural hyperbolic materials retain the peculiar optical properties of traditional metamaterials whilst not requiring artificial structuring. Here, the authors perform a theoretical screening of a large class of natural......Compared to artificially structured hyperbolic metamaterials, whose performance is limited by the finite size of the metallic components, the sparse number of naturally hyperbolic materials recently discovered are promising candidates for the next generation of hyperbolic materials. Using first......-infrared to the ultraviolet. Combined with the emerging field of van der Waals heterostructuring, we demonstrate how the hyperbolic properties can be further controlled by stacking different two-dimensional crystals opening new perspectives for atomic-scale design of photonic metamaterials. As an application, we identify...

  18. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    Energy Technology Data Exchange (ETDEWEB)

    Shimamura, Kohei [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Graduate School of System Informatics, Kobe University, Kobe 657-8501 (Japan); Misawa, Masaaki [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Li, Ying [Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Shimojo, Fuyuki [Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan)

    2015-12-07

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10{sup −13} s from the passage of shock front, lateral collision produces NO{sub 2} via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10{sup −12} s, shock normal to multilayers becomes more reactive, producing H{sub 2}O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  19. Bridging C60 by silicon: Towards non-Van der Waals C60-based materials

    International Nuclear Information System (INIS)

    Tournus, F.; Masenelli, B.; Melinon, P.; Blase, X.; Perez, A.; Pellarin, M.; Broyer, M.; Flank, A.M.; Lagarde, P.

    2002-01-01

    We report the three-dimensional packing of C 60 clusters stabilized by the addition of Si. X-ray absorption spectroscopy reveals that Si atoms are in an unusual environment: between two C 60 , with ten or more carbon neighbors. According to ab initio calculations, the cohesive energy is about 2 eV per Si atom, much higher than the Van der Waals binding energy between two C 60 . Experiment and calculations both indicate a charge transfer from Si to C 60 . Eventually, the film may have a local decahedral symmetry

  20. van der Waals criticality in AdS black holes: A phenomenological study

    Science.gov (United States)

    Bhattacharya, Krishnakanta; Majhi, Bibhas Ranjan; Samanta, Saurav

    2017-10-01

    Anti-de Sitter black holes exhibit van der Waals-type phase transition. In the extended phase-space formalism, the critical exponents for any spacetime metric are identical to the standard ones. Motivated by this fact, we give a general expression for the Helmholtz free energy near the critical point, which correctly reproduces these exponents. The idea is similar to the Landau model, which gives a phenomenological description of the usual second-order phase transition. Here, two main inputs are taken into account for the analysis: (a) black holes should have van der Waals-like isotherms, and (b) free energy can be expressed solely as a function of thermodynamic volume and horizon temperature. Resulting analysis shows that the form of Helmholtz free energy correctly encapsulates the features of the Landau function. We also discuss the isolated critical point accompanied by nonstandard values of critical exponents. The whole formalism is then extended to two other criticalities, namely, Y -X and T -S (based on the standard; i.e., nonextended phase space), where X and Y are generalized force and displacement, whereas T and S are the horizon temperature and entropy. We observe that in the former case Gibbs free energy plays the role of Landau function, whereas in the later case, that role is played by the internal energy (here, it is the black hole mass). Our analysis shows that, although the existence of a van der Waals phase transition depends on the explicit form of the black hole metric, the values of the critical exponents are universal in nature.

  1. Cosmological models constructed by van der Waals fluid approximation and volumetric expansion

    Science.gov (United States)

    Samanta, G. C.; Myrzakulov, R.

    The universe modeled with van der Waals fluid approximation, where the van der Waals fluid equation of state contains a single parameter ωv. Analytical solutions to the Einstein’s field equations are obtained by assuming the mean scale factor of the metric follows volumetric exponential and power-law expansions. The model describes a rapid expansion where the acceleration grows in an exponential way and the van der Waals fluid behaves like an inflation for an initial epoch of the universe. Also, the model describes that when time goes away the acceleration is positive, but it decreases to zero and the van der Waals fluid approximation behaves like a present accelerated phase of the universe. Finally, it is observed that the model contains a type-III future singularity for volumetric power-law expansion.

  2. Intermolecular vibronic spectroscopy of small van der Waals clusters: Phenol- and aniline-(argon)2 complexes

    International Nuclear Information System (INIS)

    Schmidt, M.; Mons, M.; Le Calve, J.

    1990-01-01

    We report the clear observation and assignment of the symmetric stretching and bending van der Waals modes in two three-body C 2ν complexes, phenol- and aniline-(Ar) 2 , using resonant two-photon ionization. (orig.)

  3. On van der Waals-like forces in spontaneously broken supersymmetries

    International Nuclear Information System (INIS)

    Radescu, E.E.

    1982-12-01

    In spontaneously broken rigid supersymmetry, Goldstone fermion pair exchange should lead to a universal interaction between massive bodies uniquely fixed by the existing low energy theorem. The resulting van der Waals-like potential is shown to be V(r)=Mmπ -3 F -4 r -7 +O(r -8 ), where M,m are the masses of the interacting bodies while √F is the scale of the breaking. The change in the situation when the supersymmetry is promoted to a local one is briefly discussed. (author)

  4. On the validity of Brownian assumptions in the spin van der Waals model

    International Nuclear Information System (INIS)

    Oh, Suhk Kun

    1985-01-01

    A simple Brownian motion theory of the spin van der Waals model, which can be stationary, Markoffian or Gaussian, is studied. By comparing the Brownian motion theory with an exact theory called the generalized Langevin equation theory, the validity of the Brownian assumptions is tested. Thereby, it is shown explicitly how the Markoffian and Gaussian properties are modified in the spin van der Waals model under the influence of quantum fluctuations and long range ordering. (Author)

  5. Contribution of the covalent and the Van der Waals force to the nuclear binding

    International Nuclear Information System (INIS)

    Rosina, M.; Povh, B.

    1994-01-01

    The contribution of the covalent and the Van der Waals force to the nuclear binding is estimated in a simplified model for medium distance of about 1 fm. It is shown how colour effects suppress these two forces as compared to the case of the forces between atoms. The covalent and the Van der Waals force represent a minor though noticeable component of the nuclear force. (orig.)

  6. Contribution of van der Waals forces to the plasticity of magnesium

    International Nuclear Information System (INIS)

    Ding, Zhigang; Liu, Wei; Li, Shuang; Zhang, Dalong; Zhao, Yonghao; Lavernia, Enrique J.; Zhu, Yuntian

    2016-01-01

    The accurate determination of stacking fault energies (SFE) and associated restoring forces is important for understanding plastic deformation, especially the dislocation emission and motion in metals. In this work, we use density-functional theory (DFT) calculations to, systematically study the all-dimension relaxed atomic models of Mg crystal slip, with a special focus on the “subslip modes” in prismatic and pyramidal slip systems. We find that slip systems with large interplanar distances are readily activated, which agrees well with experimental observations. Inclusion of the ubiquitous van der Waals (vdW) interactions results in lower generalized stacking fault energy curves. Remarkably, the unstable SFE value of pyramidal-II system is strongly reduced by up to 69 mJ/m 2 , and the related restoring stress is lowered by 0.74 GPa after taking into account the vdW energy. Our calculations indicate significant effect of vdW forces on the plasticity of Mg. - Graphical abstract: By using density-functional theory calculations, we systematically study the generalized stacking fault energy for pure Mg, and demonstrated pronounced contributions of van der Waals forces to the plasticity of Mg.

  7. Inflationary magnetogenesis, derivative couplings and relativistic Van der Waals interactions

    CERN Document Server

    Giovannini, Massimo

    2015-01-01

    When the gauge fields have derivative couplings to scalars, like in the case of the relativistic theory of Van der Waals (or Casimir-Polder) interactions, conformal invariance is broken but the magnetic and electric susceptibilities are not bound to coincide. We analyze the formation of large-scale magnetic fields in slow-roll inflation and find that they are generated at the level of a few hundredths of a nG and over typical length scales between few Mpc and $100$ Mpc. Using a new time parametrization that reduces to conformal time but only for coincident susceptibilities, the gauge action is quantized while the evolution equations of the corresponding mode functions are more easily solvable. The power spectra depend on the normalized rates of variation of the two susceptibilities (or of the corresponding gauge couplings) and on the absolute value of their ratio at the beginning of inflation. We pin down explicit regions in the parameter space where all the physical requirements (i.e. the backreaction constr...

  8. Consistent van der Waals radii for the whole main group.

    Science.gov (United States)

    Mantina, Manjeera; Chamberlin, Adam C; Valero, Rosendo; Cramer, Christopher J; Truhlar, Donald G

    2009-05-14

    Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and data for gases are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present Article, we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi's scale. The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in A) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.49; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

  9. Spontaneous doping on high quality talc-graphene-hBN van der Waals heterostructures

    Science.gov (United States)

    Mania, E.; Alencar, A. B.; Cadore, A. R.; Carvalho, B. R.; Watanabe, K.; Taniguchi, T.; Neves, B. R. A.; Chacham, H.; Campos, L. C.

    2017-09-01

    Steady doping, added to its remarkable electronic properties, would make graphene a valuable commodity in the solar cell market, as energy power conversion could be substantially increased. Here we report a graphene van der Waals heterostructure which is able to spontaneously dope graphene (p-type) up to n ~ 2.2  ×  1013 cm-2 while providing excellent charge mobility (μ ~ 25 000 cm2 V-1 s-1). Such properties are achieved via deposition of graphene on atomically flat layered talc, a natural and abundant dielectric crystal. Raman investigation shows a preferential charge accumulation on graphene-talc van der Waals heterostructures, which are investigated through the electronic properties of talc/graphene/hBN heterostructure devices. These heterostructures preserve graphene’s good electronic quality, verified by the observation of quantum Hall effect at low magnetic fields (B  =  0.4 T) at T  =  4.2 K. In order to investigate the physical mechanisms behind graphene-on-talc p-type doping, we performed first-principles calculations of their interface structural and electronic properties. In addition to potentially improving solar cell efficiency, graphene doping via van der Waals stacking is also a promising route towards controlling the band gap opening in bilayer graphene, promoting a steady n or p type doping in graphene and, eventually, providing a new path to access superconducting states in graphene, predicted to exist only at very high doping.

  10. Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

    Science.gov (United States)

    Azadi, Sam; Kühne, T. D.

    2018-05-01

    The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

  11. Van der Waals coefficients beyond the classical shell model

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Jianmin, E-mail: jianmint@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Fang, Yuan; Hao, Pan [Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118 (United States); Scuseria, G. E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Ruzsinszky, Adrienn; Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2015-01-14

    Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the present authors (JT and JPP) to simulate the vdW coefficients for inhomogeneous systems that allow for a cavity. The inputs to this model are the accurate static multipole polarizabilities and the electron density. A simplification of the full hollow-sphere model, the single-frequency approximation (SFA), circumvents the need for a detailed electron density and for a double numerical integration over space. We find that the hollow-sphere model in SFA is not only accurate for nanoclusters and cage molecules (e.g., fullerenes) but also yields vdW coefficients among atoms, fullerenes, and small clusters in good agreement with expensive time-dependent density functional calculations. However, the classical shell model (CSM), which inputs the static dipole polarizabilities and estimates the static higher-order multipole polarizabilities therefrom, is accurate for the higher-order vdW coefficients only when the interacting objects are large. For the lowest-order vdW coefficient C{sub 6}, SFA and CSM are exactly the same. The higher-order (C{sub 8} and C{sub 10}) terms of the vdW expansion can be almost as important as the C{sub 6} term in molecular crystals. Application to a variety of clusters shows that there is strong non-additivity of the long-range vdW interactions between nanoclusters.

  12. Aan der Waals terminated silicon(111) surfaces and interfaces. Preparation, morphology, and electronic properties

    International Nuclear Information System (INIS)

    Fritsche, R.

    2004-01-01

    The aim of this thesis is the implementation of the concept of the quasi-van der Waals epitaxy as a new perspective for the integration of reactive and lattice-defect fitted materials into the silicon technology. The experimental characterization of this approach pursues in two subsequent sections. First the chemical and electronic passivation of a three-dimensional substrate (silicon) is studied by means of an ultrathin buffer layer from the material class of the layered-lattice chalcogenides (GaSe). The substrate surface (Si(111):GaSe) modified in this way possesses an inert van der Waals surface and serves in the following as base for the deposition of the against the non-passivated substrate really reactive and lattice-defect fitted materials (II-VI-compound semiconductors and metals) The characterization of the electronic and chemical properties of the surfaces and interfaces pursues with highly resolved photoelectron spectroscopy (SXPS). The results are supplemented by the characterization of the morphology by the diffraction of low-energy electrons (LEED) and the scanning tunnel microscopy (STM)

  13. Imaging of Interlayer Coupling in van der Waals Heterostructures Using a Bright-Field Optical Microscope.

    Science.gov (United States)

    Alexeev, Evgeny M; Catanzaro, Alessandro; Skrypka, Oleksandr V; Nayak, Pramoda K; Ahn, Seongjoon; Pak, Sangyeon; Lee, Juwon; Sohn, Jung Inn; Novoselov, Kostya S; Shin, Hyeon Suk; Tartakovskii, Alexander I

    2017-09-13

    Vertically stacked atomic layers from different layered crystals can be held together by van der Waals forces, which can be used for building novel heterostructures, offering a platform for developing a new generation of atomically thin, transparent, and flexible devices. The performance of these devices is critically dependent on the layer thickness and the interlayer electronic coupling, influencing the hybridization of the electronic states as well as charge and energy transfer between the layers. The electronic coupling is affected by the relative orientation of the layers as well as by the cleanliness of their interfaces. Here, we demonstrate an efficient method for monitoring interlayer coupling in heterostructures made from transition metal dichalcogenides using photoluminescence imaging in a bright-field optical microscope. The color and brightness in such images are used here to identify mono- and few-layer crystals and to track changes in the interlayer coupling and the emergence of interlayer excitons after thermal annealing in heterobilayers composed of mechanically exfoliated flakes and as a function of the twist angle in atomic layers grown by chemical vapor deposition. Material and crystal thickness sensitivity of the presented imaging technique makes it a powerful tool for characterization of van der Waals heterostructures assembled by a wide variety of methods, using combinations of materials obtained through mechanical or chemical exfoliation and crystal growth.

  14. Droplet spreading driven by van der Waals force: a molecular dynamics study

    KAUST Repository

    Wu, Congmin

    2010-07-07

    The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t) ∼ √t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid. © 2010 IOP Publishing Ltd.

  15. EDITORIAL: Van der Waals interactions in advanced materials, in memory of David C Langreth Van der Waals interactions in advanced materials, in memory of David C Langreth

    Science.gov (United States)

    Hyldgaard, Per; Rahman, Talat S.

    2012-10-01

    rationale for considering a more general switch to nonlocal functionals. Graziano et al note that the accuracy in the description of some soft layered systems like graphene and boron-nitride can be increased by changing the exchange description away from what was suggested in the original vdW-DF method. Hanke et al focused on the weak chemisorption of ethene on the various Cu facets that have an increasing degree of openness and provide a method for benchmarking through comparison with experimental observations. Finally, Björkman et al raise the question 'Are we van der Waals ready?' and proceed to test our readiness by benchmarking the performance of a range of vdW-aware methods for the group of 96 known layered structures. We have also included in this special issue one study of nonequilibrium transport which is linked to David's work in formal scattering theory [1, 2] and which observes that vdW forces (and possible generalizations to nonequilibrium transport conditions) will be of central importance in a richer computational characterization of molecular electronics under operational conditions. David was always keen to spearhead the development of tools that improved descriptions of nature and addressed actual experiments. We know that he was happy that DMP started the focused session on vdW and materials in 2011. We know that he would have thoroughly appreciated the articles in this special issue. He would have hoped, as we do, that materials theory may continue to learn how to tackle even more exciting experimental problems and that we may continue to deepen our understanding of materials and their functionality. Bibliography [1]Langreth D C 1976 1975 Nato Advanced Study Institute on Linear and Nonlinear Transport in Solids, Antwerben vol B17 (New York: Plenum) pp 3-32 [2]Langreth D C 1966 Friedel sum rule for Anderson's model of localized impurity states Phys. Rev. 150 516 [3]Langreth D C and Perdew J P 1975 The exchange-correlation energy of a metallic surface

  16. Out-of-plane heat transfer in van der Waals stacks through electron-hyperbolic phonon coupling

    Science.gov (United States)

    Tielrooij, Klaas-Jan; Hesp, Niels C. H.; Principi, Alessandro; Lundeberg, Mark B.; Pogna, Eva A. A.; Banszerus, Luca; Mics, Zoltán; Massicotte, Mathieu; Schmidt, Peter; Davydovskaya, Diana; Purdie, David G.; Goykhman, Ilya; Soavi, Giancarlo; Lombardo, Antonio; Watanabe, Kenji; Taniguchi, Takashi; Bonn, Mischa; Turchinovich, Dmitry; Stampfer, Christoph; Ferrari, Andrea C.; Cerullo, Giulio; Polini, Marco; Koppens, Frank H. L.

    2018-01-01

    Van der Waals heterostructures have emerged as promising building blocks that offer access to new physics, novel device functionalities and superior electrical and optoelectronic properties1-7. Applications such as thermal management, photodetection, light emission, data communication, high-speed electronics and light harvesting8-16 require a thorough understanding of (nanoscale) heat flow. Here, using time-resolved photocurrent measurements, we identify an efficient out-of-plane energy transfer channel, where charge carriers in graphene couple to hyperbolic phonon polaritons17-19 in the encapsulating layered material. This hyperbolic cooling is particularly efficient, giving picosecond cooling times for hexagonal BN, where the high-momentum hyperbolic phonon polaritons enable efficient near-field energy transfer. We study this heat transfer mechanism using distinct control knobs to vary carrier density and lattice temperature, and find excellent agreement with theory without any adjustable parameters. These insights may lead to the ability to control heat flow in van der Waals heterostructures.

  17. Van-der-Waals interaction of atoms in dipolar Rydberg states

    Science.gov (United States)

    Kamenski, Aleksandr A.; Mokhnenko, Sergey N.; Ovsiannikov, Vitaly D.

    2018-02-01

    An asymptotic expression for the van-der-Waals constant C 6( n) ≈ -0.03 n 12 K p ( x) is derived for the long-range interaction between two highly excited hydrogen atoms A and B in their extreme Stark states of equal principal quantum numbers n A = n B = n ≫ 1 and parabolic quantum numbers n 1(2) = n - 1, n 2(1) = m = 0 in the case of collinear orientation of the Stark-state dipolar electric moments and the interatomic axis. The cubic polynomial K 3( x) in powers of reciprocal values of the principal quantum number x = 1/ n and quadratic polynomial K 2( y) in powers of reciprocal values of the principal quantum number squared y = 1/ n 2 were determined on the basis of the standard curve fitting polynomial procedure from the calculated data for C 6( n). The transformation of attractive van-der-Waals force ( C 6 > 0) for low-energy states n < 23 into repulsive force ( C 6 < 0) for all higher-energy states of n ≥ 23, is observed from the results of numerical calculations based on the second-order perturbation theory for the operator of the long-range interaction between neutral atoms. This transformation is taken into account in the asymptotic formulas (in both cases of p = 2, 3) by polynomials K p tending to unity at n → ∞ ( K p (0) = 1). The transformation from low- n attractive van-der-Waals force into high- n repulsive force demonstrates the gradual increase of the negative contribution to C 6( n) from the lower-energy two-atomic states, of the A(B)-atom principal quantum numbers n'A(B) = n-Δ n (where Δ n = 1, 2, … is significantly smaller than n for the terms providing major contribution to the second-order series), which together with the states of n″B(A) = n+Δ n make the joint contribution proportional to n 12. So, the hydrogen-like manifold structure of the energy spectrum is responsible for the transformation of the power-11 asymptotic dependence C 6( n) ∝ n 11of the low-angular-momenta Rydberg states in many-electron atoms into the power

  18. General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

    Science.gov (United States)

    Amorim, B.

    2018-04-01

    We develop a general theory to model the angle-resolved photoemission spectroscopy (ARPES) of commensurate and incommensurate van der Waals (vdW) structures, formed by lattice mismatched and/or misaligned stacked layers of two-dimensional materials. The present theory is based on a tight-binding description of the structure and the concept of generalized umklapp processes, going beyond previous descriptions of ARPES in incommensurate vdW structures, which are based on continuous, low-energy models, being limited to structures with small lattice mismatch/misalignment. As applications of the general formalism, we study the ARPES bands and constant energy maps for two structures: twisted bilayer graphene and twisted bilayer MoS2. The present theory should be useful in correctly interpreting experimental results of ARPES of vdW structures and other systems displaying competition between different periodicities, such as two-dimensional materials weakly coupled to a substrate and materials with density wave phases.

  19. Rotational study on the van der Waals complex 1-chloro-1,1-difluoroethane-argon

    Science.gov (United States)

    Wang, Juan; Chen, Junhua; Feng, Gang; Xia, Zhining; Gou, Qian

    2018-03-01

    The rotational spectrum of the van der Waals complex formed between 1-chloro-1,1-difluoroethane and argon has been investigated by using a pulsed jet Fourier transform microwave spectrometer. Only one set of rotational transitions belonging to the lowest energy conformer has been observed and assigned, although theoretical calculations suggest six stable conformers that might be observed. The observed conformer, according to the experimental evidence from two isotopologues (35Cl and 37Cl), adopts a configuration in which the argon atom is located, close to the sbnd CF2Cl top, between the CCF and CCCl planes (the dihedral angle ∠ ArCCCl is 65.2°). The distance between argon atom and the center of mass of CH3CF2Cl is 3.949(2) Å. The dissociation energy, with pseudo diatomic approximation, is evaluated to be 2.4 kJ mol- 1.

  20. Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters

    International Nuclear Information System (INIS)

    Tsukada, M.; Shima, N.; Tsuneyuki, S.; Kageshima, H.; Kondow, T.

    1987-01-01

    A theory on the attachment of very slow electrons to van der Waals clusters was developed on the basis of the electronic structure theory, and was applied to clarify the mechanism of the collisional electron transfer from a high-Rydberg atom to a CO 2 cluster. The strong coupled electron--phonon model is found to afford a reasonable mechanism of the attachment. The equilibrium geometry of (CO 2 )/sub N/ (2≤N≤13) clusters are determined and their vertical affinity levels are obtained by the DV-X α-transition state method. Using this information, as well as some plausible assumptions on the values of the coupling constants, the attachment cross section σ is evaluated as a function of the energy of the incident electron. The theory predicts the existence of the threshold cluster size for the attachment and a sharp decrease of σ with the energy, which are consistent with the experimental results

  1. A Componentwise Convex Splitting Scheme for Diffuse Interface Models with Van der Waals and Peng--Robinson Equations of State

    KAUST Repository

    Fan, Xiaolin

    2017-01-19

    This paper presents a componentwise convex splitting scheme for numerical simulation of multicomponent two-phase fluid mixtures in a closed system at constant temperature, which is modeled by a diffuse interface model equipped with the Van der Waals and the Peng-Robinson equations of state (EoS). The Van der Waals EoS has a rigorous foundation in physics, while the Peng-Robinson EoS is more accurate for hydrocarbon mixtures. First, the phase field theory of thermodynamics and variational calculus are applied to a functional minimization problem of the total Helmholtz free energy. Mass conservation constraints are enforced through Lagrange multipliers. A system of chemical equilibrium equations is obtained which is a set of second-order elliptic equations with extremely strong nonlinear source terms. The steady state equations are transformed into a transient system as a numerical strategy on which the scheme is based. The proposed numerical algorithm avoids the indefiniteness of the Hessian matrix arising from the second-order derivative of homogeneous contribution of total Helmholtz free energy; it is also very efficient. This scheme is unconditionally componentwise energy stable and naturally results in unconditional stability for the Van der Waals model. For the Peng-Robinson EoS, it is unconditionally stable through introducing a physics-preserving correction term, which is analogous to the attractive term in the Van der Waals EoS. An efficient numerical algorithm is provided to compute the coefficient in the correction term. Finally, some numerical examples are illustrated to verify the theoretical results and efficiency of the established algorithms. The numerical results match well with laboratory data.

  2. Understanding the nanoscale local buckling behavior of vertically aligned MWCNT arrays with van der Waals interactions

    Science.gov (United States)

    Li, Yupeng; Kim, Hyung-Ick; Wei, Bingqing; Kang, Junmo; Choi, Jae-Boong; Nam, Jae-Do; Suhr, Jonghwan

    2015-08-01

    The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect.The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03581c

  3. Holographic Van der Waals phase transition of the higher-dimensional electrically charged hairy black hole

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hui-Ling [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China); Shenyang Normal University, College of Physics Science and Technology, Shenyang (China); Feng, Zhong-Wen [China West Normal University, College of Physics and Space Science, Nanchong (China); Zu, Xiao-Tao [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China)

    2018-01-15

    With motivation by holography, employing black hole entropy, two-point connection function and entanglement entropy, we show that, for the higher-dimensional Anti-de Sitter charged hairy black hole in the fixed charged ensemble, a Van der Waals-like phase transition can be observed. Furthermore, based on the Maxwell equal-area construction, we check numerically the equal-area law for a first order phase transition in order to further characterize the Van der Waals-like phase transition. (orig.)

  4. The hot pick-up technique for batch assembly of van der Waals heterostructures

    DEFF Research Database (Denmark)

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke Sørensen

    2016-01-01

    The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of these structures is the formation of clean interfaces...... between the individual two-dimensional materials which would affect device performance. We present here a technique for the rapid batch fabrication of van der Waals heterostructures, demonstrated by the controlled production of 22 mono-, bi- and trilayer graphene stacks encapsulated in hexagonal boron...

  5. Holographic Van der Waals phase transition of the higher-dimensional electrically charged hairy black hole

    International Nuclear Information System (INIS)

    Li, Hui-Ling; Feng, Zhong-Wen; Zu, Xiao-Tao

    2018-01-01

    With motivation by holography, employing black hole entropy, two-point connection function and entanglement entropy, we show that, for the higher-dimensional Anti-de Sitter charged hairy black hole in the fixed charged ensemble, a Van der Waals-like phase transition can be observed. Furthermore, based on the Maxwell equal-area construction, we check numerically the equal-area law for a first order phase transition in order to further characterize the Van der Waals-like phase transition. (orig.)

  6. Electrostatics of electron-hole interactions in van der Waals heterostructures

    Science.gov (United States)

    Cavalcante, L. S. R.; Chaves, A.; Van Duppen, B.; Peeters, F. M.; Reichman, D. R.

    2018-03-01

    The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.

  7. Accurate treatment of nanoelectronics through improved description of van der Waals Interactions

    DEFF Research Database (Denmark)

    Kelkkanen, Kari André

    , or even as broken. The hexamer experience of the criteria and effects of vdW forces can be used in interpretation of results of molecular dynamics (MD) simulations of ambient water, where vdW forces qualitatively result in liquid water with fewer, more distorted HBs. This is interesting...... and relevance of van der Waals (vdW) forces in molecular surface adsorption and water through density- functional theory (DFT), using the exchange-correlation functional vdW-DF [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] and developments based on it. Results are first computed for adsorption with vd...... functionals. DFT calculations are performed for water dimer and hexamer, and for liquid water. Calculations on four low-energetic isomers of the water hexamer show that the vdW-DF accurately determines the energetic trend on these small clusters. How- ever, the dissociation-energy values with the vd...

  8. Experiment and computation: a combined approach to study the van der Waals complexes

    Directory of Open Access Journals (Sweden)

    Surin L.A.

    2017-01-01

    Full Text Available A review of recent results on the millimetre-wave spectroscopy of weakly bound van der Waals complexes, mostly those which contain H2 and He, is presented. In our work, we compared the experimental spectra to the theoretical bound state results, thus providing a critical test of the quality of the M–H2 and M–He potential energy surfaces (PESs which are a key issue for reliable computations of the collisional excitation and de-excitation of molecules (M = CO, NH3, H2O in the dense interstellar medium. The intermolecular interactions with He and H2 play also an important role for high resolution spectroscopy of helium or para-hydrogen clusters doped by a probe molecule (CO, HCN. Such experiments are directed on the detection of superfluid response of molecular rotation in the He and p-H2 clusters.

  9. Jet-Cooled Infrared Laser Spectroscopy in the Umbrella νb{2} Vibration Region of NH_3: Improving the Potential Energy Surface Model of the NH_3-Ar Van Der Waals Complex

    Science.gov (United States)

    Asselin, Pierre; Jabri, Atef; Potapov, Alexey; Loreau, Jérome; van der Avoird, Ad

    2017-06-01

    Taking advantage of our sensitive laser spectrometer coupled to a pulsed slit jet, we recorded near the νb{2} vibration a series of rovibrational transitions of the NH_3-Ar van der Waals (vdW) complex. These transitions involve in the ground vibrational state several internal rotor states corresponding to the ortho{NH_3} and para{NH_3} spin modifications of the complex. They are labeled by Σ_{a}(j,k), Σ_{s}(j,k), Π_{a}(j,k) and Π_{s}(j,k) where Σ(K=0) and Π(K=1) indicate the projection K of the total rotational angular momentum J on the vdW axis, the superscripts s and a designate a symmetric or antisymmetric NH_3 inversion wave function, and j, k quantum numbers indicate the correlation between the internal-rotor state of the complex and the j, k rotational state of the free NH_3 monomer. Five bands have been identified, only one of which was partly observed before. They include transitions starting from the Σ_{a}(j=0 or j=1) state without any internal angular momentum, consequently they can be assigned from the band contour of a linear-molecule-like K=0, ΔJ=1 transition. The energies and splittings of the rovibrational levels of the νb{2}=1←0 spectrum derived from the analysis of the Π_{s}, Σ_{s}(j=1)← Σ_{a}(j=0), k=0 bands and mostly of the Σ_{s}, Π_{s} and Σ_{a}(j=1)←Σ_{a}(j=1), k=1 bands bring relevant information about the νb{2} dependence of the NH_3-Ar interaction, the rovibrational dynamics of the NH_3-Ar complex and provide a sensitive test of a recently developed 4D potential energy surface that includes explicitly its dependence on the umbrella motion. P. Asselin, Y. Berger, T. R. Huet, R. Motiyenko, L. Margulès, R. J. Hendricks, M. R. Tarbutt, S. Tokunaga, B. Darquié, PCCP 19, 4576 (2017), G. T. Fraser, A.S. Pine and W. A. Kreiner, J. Chem. Phys. 94, 7061 (1991). J. Loreau, J. Liévin, Y. Scribano and A. van der Avoird, J. Chem. Phys. 141, 224303 (2014).

  10. Silicene on MoS2: role of the van der Waals interaction

    KAUST Repository

    Zhu, Jiajie; Schwingenschlö gl, Udo

    2015-01-01

    We demonstrate for silicene on MoS2 substrate the limitations of the predictive power of first principles calculations based on van der Waals density functional theory. Only the optB86b-vdW functional is found to give reasonable agreement

  11. Van der Waals Attraction of Vortices in Anisotropic and Layered Superconductors

    International Nuclear Information System (INIS)

    Blatter, G.; Geshkenbein, V.

    1996-01-01

    We show that in anisotropic and layered superconductors the fluctuations of vortex lines produce an attractive long-range vortex-vortex interaction of the van der Waals type. This attraction follows from the anisotropic screening properties of the material and has profound consequences for the low-field phase diagram of these materials. copyright 1996 The American Physical Society

  12. Lithium ions in the van der Waals gap of Bi2Se3 single crystals

    Czech Academy of Sciences Publication Activity Database

    Bludská, Jana; Jakubec, Ivo; Karamazov, S.; Horák, Jaromír; Uher, C.

    2010-01-01

    Roč. 183, č. 12 (2010), s. 2813-2817 ISSN 0022-4596 Institutional research plan: CEZ:AV0Z40320502 Keywords : intercalation * van Der Waals gap * Bi2Se3 crystals Subject RIV: CG - Electrochemistry Impact factor: 2.261, year: 2010

  13. Electronic spectral properties of surfaces and adsorbates and atom-adsorbate van der Waals interactions

    International Nuclear Information System (INIS)

    Lovric, D.; Gumhalter, B.

    1988-01-01

    The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments

  14. Phase transitions in the argon, krypton and xenon in generalized Van der Waals theory

    International Nuclear Information System (INIS)

    Cavalcanti, H.M.

    1977-01-01

    Fluid-solid like phase transitions for three monoatomic substances, argon, krypton and xenon are treated, using the extension of the Van der Waals theory to the crystalline state. The method utilized is based on 'Maxwell construction' of identical areas [pt

  15. Van der Waals coefficients for alkali metal clusters and their size

    Indian Academy of Sciences (India)

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficients 6 and 8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, ...

  16. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

    DEFF Research Database (Denmark)

    Kelkkanen, Kari André; Lundqvist, Bengt; Nørskov, Jens Kehlet

    2009-01-01

    A recent extensive study has investigated how various exchange-correlation (XC) functionals treat hydrogen bonds in water hexamers and has shown traditional generalized gradient approximation and hybrid functionals used in density-functional (DF) theory to give the wrong dissociation-energy trend...... of low-lying isomers and van der Waals (vdW) dispersion forces to give key contributions to the dissociation energy. The question raised whether functionals that incorporate vdW forces implicitly into the XC functional predict the correct lowest-energy structure for the water hexamer and yield accurate...

  17. Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)

    DEFF Research Database (Denmark)

    Lee, Kyuho; Kelkkanen, Kari André; Berland, Kristian

    2011-01-01

    Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vd...

  18. Quantum electrodynamics based on self-energy, without second quantization: The Lamb shift and long-range Casimir-Polder van der Waals forces near boundaries

    International Nuclear Information System (INIS)

    Barut, A.O.; Dowling, J.P.

    1986-12-01

    Using a previously formulated theory of quantum electrodynamics based on self-energy, we give a general method for computing the Lamb shift and related Casimir-Polder energies for a quantum system in the vicinity of perfectly conducting boundaries. Our results are exact and easily extendable to a full covariant relativistic form. As a particular example we apply the method to an atom near an infinite conducting plane, and we recover the standard QED results (which are known only in the dipole approximation) in a simple and straightforward manner. This is accomplished in the context of the new theory which is not second quantized and contains no vacuum fluctuations. (author)

  19. The role of van der Waals interactions in the adsorption of noble gases on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Chen, De-Li; Al-Saidi, W A; Johnson, J Karl

    2012-10-03

    Adsorption of noble gases on metal surfaces is determined by weak interactions. We applied two versions of the nonlocal van der Waals density functional (vdW-DF) to compute adsorption energies of Ar, Kr, and Xe on Pt(111), Pd(111), Cu(111), and Cu(110) metal surfaces. We have compared our results with data obtained using other density functional approaches, including the semiempirical vdW corrected DFT-D2. The vdW-DF results show considerable improvements in the description of adsorption energies and equilibrium distances over other DFTbased methods, giving good agreement with experiments. We have also calculated perpendicular vibrational energies for noble gases on the metal surfaces using vdWDF data and found excellent agreement with available experimental results. Our vdW-DF calculations show that adsorption of noble gases on low-coordination sites is energetically favored over high-coordination sites, but only by a few meV. Analysis of the 2-dimensional potential energy surface shows that the high-coordination sites are local maxima on the 2-dimensional potential energy surface and therefore unlikely to be observed in experiments, which provides an explanation of the experimental observations. The DFT-D2 approach with the standard parameterization was found to overestimate the dispersion interactions, and to give the wrong adsorption site preference for four of the nine systems we studied.

  20. Signatures of van der Waals binding: A coupling-constant scaling analysis

    Science.gov (United States)

    Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

    2018-02-01

    The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

  1. Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons.

    Science.gov (United States)

    Correa, Julián David; Orellana, Pedro Alejandro; Pacheco, Mónica

    2017-03-20

    The search for new optical materials capable of absorbing light in the frequency range from visible to near infrared is of great importance for applications in optoelectronic devices. In this paper, we report a theoretical study of the electronic and optical properties of hybrid structures composed of fullerenes adsorbed on graphene and on graphene nanoribbons. The calculations are performed in the framework of the density functional theory including the van der Waals dispersive interactions. We found that the adsorption of the C 60 fullerenes on a graphene layer does not modify its low energy states, but it has strong consequences for its optical spectrum, introducing new absorption peaks in the visible energy region. The optical absorption of fullerenes and graphene nanoribbon composites shows a strong dependence on photon polarization and geometrical characteristics of the hybrid systems, covering a broad range of energies. We show that an external electric field across the nanoribbon edges can be used to tune different optical transitions coming from nanoribbon-fullerene hybridized states, which yields a very rich electro-absorption spectrum for longitudinally polarized photons. We have carried out a qualitative analysis on the potential of these hybrids as possible donor-acceptor systems in photovoltaic cells.

  2. Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons

    Directory of Open Access Journals (Sweden)

    Julián David Correa

    2017-03-01

    Full Text Available The search for new optical materials capable of absorbing light in the frequency range from visible to near infrared is of great importance for applications in optoelectronic devices. In this paper, we report a theoretical study of the electronic and optical properties of hybrid structures composed of fullerenes adsorbed on graphene and on graphene nanoribbons. The calculations are performed in the framework of the density functional theory including the van der Waals dispersive interactions. We found that the adsorption of the C 60 fullerenes on a graphene layer does not modify its low energy states, but it has strong consequences for its optical spectrum, introducing new absorption peaks in the visible energy region. The optical absorption of fullerenes and graphene nanoribbon composites shows a strong dependence on photon polarization and geometrical characteristics of the hybrid systems, covering a broad range of energies. We show that an external electric field across the nanoribbon edges can be used to tune different optical transitions coming from nanoribbon–fullerene hybridized states, which yields a very rich electro-absorption spectrum for longitudinally polarized photons. We have carried out a qualitative analysis on the potential of these hybrids as possible donor-acceptor systems in photovoltaic cells.

  3. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); Eshuis, Henk [Department of Chemistry and Biochemistry, Montclair State University, Montclair, New Jersey 07043 (United States)

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  4. Effects of the van der Waals Force on the Dynamics Performance for a Micro Resonant Pressure Sensor

    Directory of Open Access Journals (Sweden)

    Lizhong Xu

    2016-01-01

    Full Text Available The micro resonant pressure sensor outputs the frequency signals where the distortion does not take place in a long distance transmission. As the dimensions of the sensor decrease, the effects of the van der Waals forces should be considered. Here, a coupled dynamic model of the micro resonant pressure sensor is proposed and its coupled dynamic equation is given in which the van der Waals force is considered. By the equation, the effects of the van der Waals force on the natural frequencies and vibration amplitudes of the micro resonant pressure sensor are investigated. Results show that the natural frequency and the vibrating amplitudes of the micro resonant pressure sensor are affected significantly by van der Waals force for a small clearance between the film and the base plate, a small initial tension stress of the film, and some other conditions.

  5. Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

    Directory of Open Access Journals (Sweden)

    Dieter Cremer

    2008-06-01

    Full Text Available The bonding situation in mercury-alkali diatomics HgA (2Σ+ (A = Li, Na, K, Rb has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC, CCSD(T, and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA+(1Σ+ diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.

  6. Pattern-free thermal modulator via thermal radiation between Van der Waals materials

    Science.gov (United States)

    Liu, Xianglei; Shen, Jiadong; Xuan, Yimin

    2017-10-01

    Modulating heat flux provides a platform for a plethora of emerging devices such as thermal diodes, thermal transistors, and thermal memories. Here, a pattern-free noncontact thermal modulator is proposed based on the mechanical rotation between two Van der Waals films with optical axes parallel to the surfaces. A modulation contrast can reach a value higher than 5 for hexagonal Boron Nitride (hBN) films separated by a nanoscale gap distance. The dominant radiative heat exchange comes from the excitation of both Type I and Type II hyperbolic surface phonon polaritons (HSPhPs) at the vacuum-hBN interface for different orientations, while the large modulation contrast is mainly attributed to the mismatching Type I HSPhPs induced by rotation. This work opens the possibility to design cheap thermal modulators without relying on nanofabrication techniques, and paves the way to apply natural Van der Waals materials in manipulating heat currents in an active way.

  7. Dependences of the van der Waals atom-wall interaction on atomic and material properties

    International Nuclear Information System (INIS)

    Caride, A.O.; Klimchitskaya, G.L.; Mostepanenko, V.M.; Zanette, S.I.

    2005-01-01

    The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He * and Na atoms near metal, semiconductor, and dielectric walls are considered. Different approximations to the description of wall material and atomic dynamic polarizability are carefully compared. The smooth transition to the Casimir-Polder interaction is verified. It is shown that to obtain accurate results for the atom-wall van der Waals interaction at short separations with an error less than 1% one should use the complete optical-tabulated data for the complex refractive index of the wall material and the accurate dynamic polarizability of an atom. The obtained results may be useful for the theoretical interpretation of recent experiments on quantum reflection and Bose-Einstein condensation of ultracold atoms on or near surfaces of different kinds

  8. Holographic Van der Waals-like phase transition in the Gauss–Bonnet gravity

    Energy Technology Data Exchange (ETDEWEB)

    He, Song, E-mail: hesong17@gmail.com [Max Planck Institute for Gravitational Physics (Albert Einstein Institute), Am Mühlenberg 1, 14476 Golm (Germany); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Li, Li-Fang, E-mail: lilf@itp.ac.cn [Center for Space Science and Applied Research, Chinese Academy of Sciences, Beijing 100190 (China); Zeng, Xiao-Xiong, E-mail: xxzeng@itp.ac.cn [State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); School of Material Science and Engineering, Chongqing Jiaotong University, Chongqing 400074 (China)

    2017-02-15

    The Van der Waals-like phase transition is observed in temperature–thermal entropy plane in spherically symmetric charged Gauss–Bonnet–AdS black hole background. In terms of AdS/CFT, the non-local observables such as holographic entanglement entropy, Wilson loop, and two point correlation function of very heavy operators in the field theory dual to spherically symmetric charged Gauss–Bonnet–AdS black hole have been investigated. All of them exhibit the Van der Waals-like phase transition for a fixed charge parameter or Gauss–Bonnet parameter in such gravity background. Further, with choosing various values of charge or Gauss–Bonnet parameter, the equal area law and the critical exponent of the heat capacity are found to be consistent with phase structures in temperature–thermal entropy plane.

  9. Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation

    Science.gov (United States)

    Hu, Xue-Rong; Zheng, Ji-Ming; Ren, Zhao-Yu

    2018-04-01

    Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.

  10. Interaction of boron with graphite: A van der Waals density functional study

    International Nuclear Information System (INIS)

    Liu, Juan; Wang, Chen; Liang, Tongxiang; Lai, Wensheng

    2016-01-01

    Highlights: • A van der Waals density-functional approach is applied to study the interaction of boron with graphite. • VdW-DF functionals give fair agreement of crystal parameters with experiments. • The π electron approaches boron while adsorbing on graphite surface. • The hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. • PBE cannot describe the interstitial boron in graphite because of the ignoring binding of graphite sheets. - Abstract: Boron doping has been widely investigated to improve oxidation resistance of graphite. In this work the interaction of boron with graphite is investigated by a van der Waals density-functional approach (vdW-DF). The traditional density-functional theory (DFT) is well accounted for the binding in boron-substituted graphite. However, to investigate the boron atom on graphite surface and the interstitial impurities require use of a description of graphite interlayer binding. Traditional DFT cannot describe the vdW physics, for instance, GGA calculations show no relevant binding between graphite sheets. LDA shows some binding, but they fail to provide an accurate account of vdW forces. In this paper, we compare the calculation results of graphite lattice constant and cohesive energy by several functionals, it shows that vdW-DF such as two optimized functionals optB88-vdW and optB86b-vdW give much improved results than traditional DFT. The vdW-DF approach is then applied to study the interaction of boron with graphite. Boron adsorption, substitution, and intercalation are discussed in terms of structural parameters and electronic structures. When adsorbing on graphite surface, boron behaves as π electron acceptor. The π electron approaches boron atom because of more electropositive of boron than carbon. For substitution situation, the hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. The B-doped graphite system with the hole has less

  11. Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures

    Science.gov (United States)

    Lin, Yu-Chuan; Li, Jun; de La Barrera, Sergio C.; Eichfeld, Sarah M.; Nie, Yifan; Addou, Rafik; Mende, Patrick C.; Wallace, Robert M.; Cho, Kyeongjae; Feenstra, Randall M.; Robinson, Joshua A.

    2016-04-01

    Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction.Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy

  12. Interaction of boron with graphite: A van der Waals density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Juan; Wang, Chen [Beijing Key Lab of Fine Ceramics, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Liang, Tongxiang, E-mail: txliang@tsinghua.edu.cn [State Key Lab of New Ceramic and Fine Processing, Tsinghua University, Beijing 100084 (China); Lai, Wensheng [Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing, 100084 (China)

    2016-08-30

    Highlights: • A van der Waals density-functional approach is applied to study the interaction of boron with graphite. • VdW-DF functionals give fair agreement of crystal parameters with experiments. • The π electron approaches boron while adsorbing on graphite surface. • The hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. • PBE cannot describe the interstitial boron in graphite because of the ignoring binding of graphite sheets. - Abstract: Boron doping has been widely investigated to improve oxidation resistance of graphite. In this work the interaction of boron with graphite is investigated by a van der Waals density-functional approach (vdW-DF). The traditional density-functional theory (DFT) is well accounted for the binding in boron-substituted graphite. However, to investigate the boron atom on graphite surface and the interstitial impurities require use of a description of graphite interlayer binding. Traditional DFT cannot describe the vdW physics, for instance, GGA calculations show no relevant binding between graphite sheets. LDA shows some binding, but they fail to provide an accurate account of vdW forces. In this paper, we compare the calculation results of graphite lattice constant and cohesive energy by several functionals, it shows that vdW-DF such as two optimized functionals optB88-vdW and optB86b-vdW give much improved results than traditional DFT. The vdW-DF approach is then applied to study the interaction of boron with graphite. Boron adsorption, substitution, and intercalation are discussed in terms of structural parameters and electronic structures. When adsorbing on graphite surface, boron behaves as π electron acceptor. The π electron approaches boron atom because of more electropositive of boron than carbon. For substitution situation, the hole introduced by boron mainly concentrates on boron and the nearest three carbon atoms. The B-doped graphite system with the hole has less

  13. Fragmentation of neutral van der Waals clusters with visible laser light: A new variant of the Raman effect?

    International Nuclear Information System (INIS)

    Stamatovic, A.; Howorka, F.; Scheier, P.; Maerk, T.D.

    1989-01-01

    We have observed strong photodissociation (using visible laser light) of neutral van der Waals clusters (Ar, N 2 , O 2 , CO 2 , SO 2 , NH 3 ) produced by supersonic expansion and detected by electron ionization/mass spectrometer. Several tests were performed, all of them supporting this surprising discovery. We suggest that Raman induced photodissociation (RIP) is responsible for this phenomenon. This first observation of Raman induced photodissociation provides a new technique for the study of neutral van der Waals clusters. (orig.)

  14. Passivation of Black Phosphorus via Self-Assembled Organic Monolayers by van der Waals Epitaxy.

    Science.gov (United States)

    Zhao, Yinghe; Zhou, Qionghua; Li, Qiang; Yao, Xiaojing; Wang, Jinlan

    2017-02-01

    An effective passivation approach to protect black phosphorus (BP) from degradation based on multi-scale simulations is proposed. The self-assembly of perylene-3,4,9,10-tetracarboxylic dianhydride monolayers via van der Waals epitaxy on BP does not break the original electronic properties of BP. The passivation layer thickness is only 2 nm. This study opens up a new pathway toward fine passivation of BP. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Inelastic transitions of atoms and molecules induced by van der Waals interaction with a surface

    International Nuclear Information System (INIS)

    Baudon, J.; Hamamda, M.; Boustimi, M.; Bocvarski, V.; Taillandier-Loize, T.; Dutier, G.; Perales, F.; Ducloy, M.

    2012-01-01

    Inelastic processes occuring in thermal-velocity metastable atoms and molecules passing at a mean distance (1–100 nm) are investigated. These processes are caused by the quadrupolar part of the van der Waals interaction: fine-structure transitions in atoms (Ar ∗ , Kr ∗ ), rovibrational transitions in N 2 ∗ ( 3 Σ u + ), transitions among magnetic sub-levels in the presence of a magnetic field.

  16. Van der Waals-like forces between hadrons induced by color confining potentials

    International Nuclear Information System (INIS)

    Gavela, M.B.; Yaouanc, A. le; Oliver, L.; Pene, O.; Raynal, J.C.; Sood, S.

    1979-01-01

    The London treatment of van der Waals forces is generalized to long-range forces induced by instantaneous confining potentials. Special attention is given to the problem of accounting for the intermediate colour-octet states. The result is in contradiciton with data on nucleon-nucleon phase shifts for any confining potential V(r) = -a(Σsub(A)lambdasup(A)lambda sup(A))rsup(α) for α > 0.1. (Auth.)

  17. Moire superlattice effects in graphene/boron-nitride van der Waals heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Wallbank, John R.; Chen, Xi; Fal' ko, Vladimir I. [Department of Physics, Lancaster University, Lancaster (United Kingdom); Mucha-Kruczynski, Marcin [Department of Physics, University of Bath (United Kingdom)

    2015-06-15

    Van der Waals heterostructures of graphene and hexagonal boron nitride feature a moire superlattice for graphene's Dirac electrons. Here, we review the effects generated by this superlattice, including a specific miniband structure featuring gaps and secondary Dirac points, and a fractal spectrum of magnetic minibands known as Hofstadter's butterfly. (copyright 2015 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Van der Waals bond in dimers: H2Ne, H2Ar, H2Kr

    International Nuclear Information System (INIS)

    Waaijer, M.

    1981-01-01

    The H 2 -inert gas dimers H 2 X, and particularly H 2 Ne, H 2 Ar and H 2 Kr, form the subject of this thesis and are loosely bound van der Waals complexes, which is reflected in the low number of bound states and the small anisotropic interaction. The H 2 X dimers studied are formed in a supersonic nozzle expansion, in which the internal energy is converted into the macroscopic flow energy, establishing an internal temperature drop to 3 K, which favours dimer formation. Because of this cooling the H 2 X dimers relax to the lowest rotational states. The hyperfine transitions have been measured using magnetic beam resonance and yield information about the isotropic as well as the anisotropic intermolecular potential in the range between the classical turning points and in the adjacent part of the repulsive branch. The sensitivity of the method is very high and slight changes in the intermolecular potential cause significant effects. The analysis of the measured hyperfine transitions incorporates all interacting states of the molecule, bound as well as unbound (continuum) states. For H 2 Ne, which is the best studied H 2 -inert gas system from the experimental point of view, the author succeeded in establishing an intermolecular potential, that provides a solid ground for comparison with future ab initio calculations. (Auth.)

  19. Accurate van der Waals force field for gas adsorption in porous materials.

    Science.gov (United States)

    Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

    2017-09-05

    An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  20. Defect mediated van der Waals epitaxy of hexagonal boron nitride on graphene

    Science.gov (United States)

    Heilmann, M.; Bashouti, M.; Riechert, H.; Lopes, J. M. J.

    2018-04-01

    Van der Waals heterostructures comprising of hexagonal boron nitride and graphene are promising building blocks for novel two-dimensional devices such as atomically thin transistors or capacitors. However, demonstrators of those devices have been so far mostly fabricated by mechanical assembly, a non-scalable and time-consuming method, where transfer processes can contaminate the surfaces. Here, we investigate a direct growth process for the fabrication of insulating hexagonal boron nitride on high quality epitaxial graphene using plasma assisted molecular beam epitaxy. Samples were grown at varying temperatures and times and studied using atomic force microscopy, revealing a growth process limited by desorption at high temperatures. Nucleation was mostly commencing from morphological defects in epitaxial graphene, such as step edges or wrinkles. Raman spectroscopy combined with x-ray photoelectron measurements confirm the formation of hexagonal boron nitride and prove the resilience of graphene against the nitrogen plasma used during the growth process. The electrical properties and defects in the heterostructures were studied with high lateral resolution by tunneling current and Kelvin probe force measurements. This correlated approach revealed a nucleation apart from morphological defects in epitaxial graphene, which is mediated by point defects. The presented results help understanding the nucleation and growth behavior during van der Waals epitaxy of 2D materials, and point out a route for a scalable production of van der Waals heterostructures.

  1. Underwater adhesion of abalone: The role of van der Waals and capillary forces

    Energy Technology Data Exchange (ETDEWEB)

    Lin, A.Y.M., E-mail: albertlin22@yahoo.com [Materials Science and Engineering Program, University of California, San Diego, La Jolla, CA 92093 (United States); Brunner, R. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States)] [Department of Nanoengineering, University of California, San Diego, La Jolla, CA 92093 (United States); Chen, P.Y. [Materials Science and Engineering Program, University of California, San Diego, La Jolla, CA 92093 (United States); Talke, F.E. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States)] [Center for Magnetic Recording Research, University of California, San Diego, La Jolla, CA 92093 (United States); Meyers, M.A. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States)] [Department of Nanoengineering, University of California, San Diego, La Jolla, CA 92093 (United States)] [Materials Science and Engineering Program, University of California, San Diego, La Jolla, CA 92093 (United States)

    2009-08-15

    The observation of the pedal foot of the red abalone Haliotis rufescens reveals the presence of micrometer-scaled setae terminating in nanometer-sized cylindrical fibrils, with some resemblance to those found on the gecko foot. Atomic force microscopy (AFM) pull-off force measurements on a single seta are compared with theoretical estimates for van der Waals attraction obtained through the Johnson-Kendall-Roberts (JKR) equation, approximately 600 nN, and show agreement. The use of the JKR equation is justified through an analysis of the shape of the fibril extremities (parabolic) as well as their diameter ({approx}200 nm). Measurements under varying humidity conditions indicate that additional capillary interactions play a role, since the pull-off force increases with humidity. It is proposed that both van der Waals and capillary forces play a role in the attachment mechanism of H. rufescens, effectively enabling suction to reach its theoretical limit. Bulk pull-off force measurements on entire live animals yield an average detachment stress of 115 kPa, consistent with theoretical estimates. The setae and nanoscale fibril terminations enable compliance to surfaces with a variety of roughnesses, effectively sealing the interface, in addition to providing capillary and van der Waals forces.

  2. Underwater adhesion of abalone: The role of van der Waals and capillary forces

    International Nuclear Information System (INIS)

    Lin, A.Y.M.; Brunner, R.; Chen, P.Y.; Talke, F.E.; Meyers, M.A.

    2009-01-01

    The observation of the pedal foot of the red abalone Haliotis rufescens reveals the presence of micrometer-scaled setae terminating in nanometer-sized cylindrical fibrils, with some resemblance to those found on the gecko foot. Atomic force microscopy (AFM) pull-off force measurements on a single seta are compared with theoretical estimates for van der Waals attraction obtained through the Johnson-Kendall-Roberts (JKR) equation, approximately 600 nN, and show agreement. The use of the JKR equation is justified through an analysis of the shape of the fibril extremities (parabolic) as well as their diameter (∼200 nm). Measurements under varying humidity conditions indicate that additional capillary interactions play a role, since the pull-off force increases with humidity. It is proposed that both van der Waals and capillary forces play a role in the attachment mechanism of H. rufescens, effectively enabling suction to reach its theoretical limit. Bulk pull-off force measurements on entire live animals yield an average detachment stress of 115 kPa, consistent with theoretical estimates. The setae and nanoscale fibril terminations enable compliance to surfaces with a variety of roughnesses, effectively sealing the interface, in addition to providing capillary and van der Waals forces.

  3. THz absorption spectrum of the CO2–H2O complex: Observation and assignment of intermolecular van der Waals vibrations

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, J.; Wallin Mahler Andersen, Denise

    2014-01-01

    have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm−1 from the class of intermolecular van der Waals vibrations is proposed...... and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm−1 for the dissociation energy D0...

  4. Strong magnetization and Chern insulators in compressed graphene/CrI 3 van der Waals heterostructures

    Science.gov (United States)

    Zhang, Jiayong; Zhao, Bao; Zhou, Tong; Xue, Yang; Ma, Chunlan; Yang, Zhongqin

    2018-02-01

    Graphene-based heterostructures are a promising material system for designing the topologically nontrivial Chern insulating devices. Recently, a two-dimensional monolayer ferromagnetic insulator CrI3 was successfully synthesized in experiments [B. Huang et al., Nature (London) 546, 270 (2017), 10.1038/nature22391]. Here, these two interesting materials are proposed to build a heterostructure (Gr /CrI3). Our first-principles calculations show that the system forms a van der Waals (vdW) heterostructure, which is relatively facilely fabricated in experiments. A Chern insulating state is acquired in the Gr /CrI3 heterostructure if the vdW gap is compressed to a distance between about 3.3 and 2.4 Å, corresponding to a required external pressure between about 1.4 and 18.3 GPa. Amazingly, very strong magnetization (about 150 meV) is found in graphene, induced by the substrate CrI3, despite the vdW interactions between them. A low-energy effective model is employed to understand the mechanism. The work functions, contact types, and band alignments of the Gr /CrI3 heterostructure system are also studied. Our work demonstrates that the Gr /CrI3 heterostructure is a promising system to observe the quantum anomalous Hall effect at high temperatures (up to 45 K) in experiments.

  5. Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

    International Nuclear Information System (INIS)

    Amft, Martin; Eriksson, Olle; Skorodumova, Natalia V; Lebegue, Sebastien

    2011-01-01

    We performed a systematic density functional (DF) study of the adsorption of copper, silver, and gold adatoms on pristine graphene, especially accounting for van der Waals (vdW) interactions by the vdW-DF and PBE + D2 methods. In particular, we analyze the preferred adsorption site (among top, bridge, and hollow positions) together with the corresponding distortion of the graphene sheet and identify diffusion paths. Both vdW schemes show that the coinage metal atoms do bind to the graphene sheet and that in some cases the buckling of the graphene layer can be significant. Only the results for silver are qualitatively at variance with those obtained with the generalized gradient approximation, which gives no binding in this case. However in all three cases, we observe some quantitative differences between the vdW-DF and PBE + D2 methods. For instance the adsorption energies calculated with the PBE + D2 method are systematically higher than the ones obtained with vdW-DF. Moreover, the equilibrium distances computed with PBE + D2 are shorter than those calculated with the vdW-DF method. (paper)

  6. h-BN/graphene van der Waals vertical heterostructure: a fully spin-polarized photocurrent generator.

    Science.gov (United States)

    Tao, Xixi; Zhang, Lei; Zheng, Xiaohong; Hao, Hua; Wang, Xianlong; Song, Lingling; Zeng, Zhi; Guo, Hong

    2017-12-21

    By constructing transport junctions using graphene-based van der Waals (vdW) heterostructures in which a zigzag-edged graphene nanoribbon (ZGNR) is sandwiched between two hexagonal boron-nitride sheets, we computationally demonstrate a new scheme for generating perfect spin-polarized quantum transport in ZGNRs by light irradiation. The mechanism lies in the lift of spin degeneracy of ZGNR induced by the stagger potential it receives from the BN sheets and the subsequent possibility of single spin excitation of electrons from the valence band to the conduction band by properly tuning the photon energy. This scheme is rather robust in that we always achieve desirable results irrespective of whether we decrease or increase the interlayer distance by applying compressive or tensile strain vertically to the sheets or shift the BN sheets in-plane relative to the graphene nanoribbons. More importantly, this scheme overcomes the long-standing difficulties in traditional ways of using solely electrical field or chemical modification for obtaining half-metallic transport in ZGNRs and thus paves a more feasible way for their application in spintronics.

  7. Van der Waals-like behaviour of charged black holes and hysteresis in the dual QFTs

    Directory of Open Access Journals (Sweden)

    Mariano Cadoni

    2017-05-01

    Full Text Available Using the rules of the AdS/CFT correspondence, we compute the spherical analogue of the shear viscosity, defined in terms of the retarded Green function for the stress-energy tensor for QFTs dual to five-dimensional charged black holes of general relativity with a negative cosmological constant. We show that the ratio between this quantity and the entropy density, η˜/s, exhibits a temperature-dependent hysteresis. We argue that this hysteretic behaviour can be explained by the Van der Waals-like character of charged black holes, considered as thermodynamical systems. Under the critical charge, hysteresis emerges owing to the presence of two stable states (small and large black holes connected by a meta-stable region (intermediate black holes. A potential barrier prevents the equilibrium path between the two stable states; the system evolution must occur through the meta-stable region, and a path-dependence of η˜/s is generated.

  8. Size-tunable band alignment and optoelectronic properties of transition metal dichalcogenide van der Waals heterostructures

    Science.gov (United States)

    Zhao, Yipeng; Yu, Wangbing; Ouyang, Gang

    2018-01-01

    2D transition metal dichalcogenide (TMDC)-based heterostructures exhibit several fascinating properties that can address the emerging market of energy conversion and storage devices. Current achievements show that the vertical stacked TMDC heterostructures can form type II band alignment and possess significant optoelectronic properties. However, a detailed analytical understanding of how to quantify the band alignment and band offset as well as the optimized power conversion efficiency (PCE) is still lacking. Herein, we propose an analytical model to exhibit the PCEs of TMDC van der Waals (vdW) heterostructures and explore the intrinsic mechanism of photovoltaic conversion based on the detailed balance principle and atomic-bond-relaxation correlation mechanism. We find that the PCE of monolayer MoS2/WSe2 can be up to 1.70%, and that of the MoS2/WSe2 vdW heterostructures increases with thickness, owing to increasing optical absorption. Moreover, the results are validated by comparing them with the available evidence, providing realistic efficiency targets and design principles. Highlights • Both electronic and optoelectronic models are developed for vertical stacked MoS2/WSe2 heterostructures. • The underlying mechanism on size effect of electronic and optoelectronic properties for vertical stacked MoS2/WSe2 heterostructures is clarified. • The macroscopically measurable quantities and the microscopical bond identities are connected.

  9. Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

    Science.gov (United States)

    Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

    2018-05-01

    Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

  10. Exploration of the NH3-H2 van der Waals interaction by high level ab initio calculations

    International Nuclear Information System (INIS)

    Mladenovic, Mirjana; Lewerenz, Marius; Cilpa, Geraldine; Rosmus, Pavel; Chambaud, Gilberte

    2008-01-01

    The intermolecular potential energy for the van der Waals complex between ammonia and the hydrogen molecule has been studied by means of the coupled cluster CCSD(T) method and aug-cc-pVXZ (X = D, T, Q, 5) basis sets and with inclusion of the Boys and Bernardi counterpoise correction. For sufficiently large basis sets the only true electronic minimum energy structure of NH 3 -H 2 is found to possess C 3v point group symmetry. Various minimum energy paths for the relative motion of NH 3 and H 2 are analysed in order to understand the topography of the intermolecular potential. The complete basis set limit for the electronic dissociation energy is estimated to be about 253 cm -1 at the CCSD(T) level

  11. Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure

    Science.gov (United States)

    Ghasemi majd, Zahra; Amiri, Peiman; Taghizadeh, Seyed Fardin

    2018-06-01

    First-principle calculations with different exchange-correlation functionals, including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of vdW-DF2B86R and vdW-DF2 were performed to evaluate the performance of different functionals in describing the bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on and between h-BN layers. The finding was that the vdW-DF2B86R seems to be the approach best lending itself to this purpose. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods, which gave rise to a physical adsorption with no net charge transfer between the WS2 layer and the corresponding substrates. In addition, we investigated the electronic and structural properties of WS2 and h-BN heterolayers, using vdW-DF2B86R functional. Based on density functional theory calculations, WS2 on and between h-BN layers showed a direct band gap at the K-point, which was experimentally observed.

  12. Relations between anisotropic defects, structural evolution, and van der Waals bonding in 2H-NbSe2

    International Nuclear Information System (INIS)

    Gavarri, J.R.; Mokrani, R.; Boulesteix, C.; Vacquier, G.

    1988-01-01

    Correlations between anisotropic defects and van der Waals interactions have been established for the layer compound 2H-NbSe 2 which is investigated by low temperature X-ray diffraction techniques. Thermal expansion coefficients and anisotropic Debye temperatures are determined. A diffraction profile analysis reveals the existence of lattice distortions independent of the temperature. They are due to layer defects. To interpret the structural evolution data, the thermal expansion functions, α a (T) and α c (T) are simulated in the low temperature range which yield the elastic constants and the Grueneisen parameters. Using bond energy models, the Van der Waals nature of interlayer Se-Se interactions is confirmed by a model of thermal expansion of bonds and connected with the C 13 component of the elastic tensor. Such interactions can explain the presence of some layer defects that can be 4H-NbSe 2 nuclei in the 2H host lattice. In addition, no strong change in the Grueneisen parameters is clearly shown to occur at the 35 K transition of 2H-NbSe 2 . (author)

  13. Van der Waals Epitaxy of GaSe/Graphene Heterostructure: Electronic and Interfacial Properties.

    Science.gov (United States)

    Ben Aziza, Zeineb; Henck, Hugo; Pierucci, Debora; Silly, Mathieu G; Lhuillier, Emmanuel; Patriarche, Gilles; Sirotti, Fausto; Eddrief, Mahmoud; Ouerghi, Abdelkarim

    2016-10-07

    Stacking two-dimensional materials in so-called van der Waals (vdW) heterostructures, like the combination of GaSe and graphene, provides the ability to obtain hybrid systems which are suitable to design optoelectronic devices. Here, we report the structural and electronic properties of the direct growth of multilayered GaSe by Molecular beam Epitaxy (MBE) on graphene. Reflection high-energy electron diffraction (RHEED) images exhibited sharp streaky features indicative of high quality GaSe layer produced via a vdW epitaxy. Micro-Raman spectroscopy showed that, after the vdW hetero-interface formation, the Raman signature of pristine graphene is preserved. However, the GaSe film tuned the charge density of graphene layer by shifting the Dirac point by about 80 meV toward lower binding energies, attesting an electron transfer from graphene to GaSe. Angle-resolved photoemission spectroscopy (ARPES) measurements showed that the maximum of the valence band of few layers of GaSe are located at the Γ point at a binding energy of about -0.73 eV relatively to the Fermi level (p-type doping). From the ARPES measurements, a hole effective mass defined along the ΓM direction and equal to about m*/m0 = -1.1 was determined. By coupling the ARPES data with high resolution X-ray photoemission spectroscopy (HR-XPS) measurements, the Schottky interface barrier height was estimated to be 1.2 eV. These findings allow deeper understanding of the interlayer interactions and the electronic structure of GaSe/graphene vdW heterostructure.

  14. VUV spectroscopy of rare gas van der Waals dimers

    International Nuclear Information System (INIS)

    Dehmer, P.M.; Pratt, S.T.

    1982-01-01

    We have undertaken a systematic study of the photoionization spectra of the homonuclear and heteronuclear rare gas dimers in order to better understand the nature of the bonding in the Rydberg states adnd ions of these molecules. We have obtained results for Ar 2 , Kr 2 , Xe 2 , NeAr, NeKr, NeXe, ArKr, ArXe, and KrXe. Of the remaining dimer species (Ne 2 and the Herare gas dimers), only Ne 2 has been studied using photoionization mass spectrometry. The results of the present series of experiments provide information both on the excited states of the neutral dimers and on the ground and excited states of the dimer ions. Using the data obtained in these measurements, we are able to compile for the first time a nearly complete list of ground state dissociation energies for the homonuclear and heteronuclear rare gas dimer ions. Somewhat less complete results are obtained for the excited states of these species. The observed trends in binding energy provide an excellent example of the systematic changes that occur as a result of changes in atomic orbital energies, polarizability, and internuclear distance, and these trends can be explained qualitatively in terms of simple molecular orbital theory

  15. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures

    KAUST Repository

    Lin, Yu-Chuan; Ghosh, Ram Krishna; Addou, Rafik; Lu, Ning; Eichfeld, Sarah M.; Zhu, Hui; Li, Ming-Yang; Peng, Xin; Kim, Moon J.; Li, Lain-Jong; Wallace, Robert M.; Datta, Suman; Robinson, Joshua A.

    2015-01-01

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2–WSe2–graphene and WSe2–MoS2–graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics.

  16. Some new exact solitary wave solutions of the van der Waals model arising in nature

    Science.gov (United States)

    Bibi, Sadaf; Ahmed, Naveed; Khan, Umar; Mohyud-Din, Syed Tauseef

    2018-06-01

    This work proposes two well-known methods, namely, Exponential rational function method (ERFM) and Generalized Kudryashov method (GKM) to seek new exact solutions of the van der Waals normal form for the fluidized granular matter, linked with natural phenomena and industrial applications. New soliton solutions such as kink, periodic and solitary wave solutions are established coupled with 2D and 3D graphical patterns for clarity of physical features. Our comparison reveals that the said methods excel several existing methods. The worked-out solutions show that the suggested methods are simple and reliable as compared to many other approaches which tackle nonlinear equations stemming from applied sciences.

  17. Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

    Energy Technology Data Exchange (ETDEWEB)

    Arai, Miho; Moriya, Rai, E-mail: moriyar@iis.u-tokyo.ac.jp; Yabuki, Naoto; Masubuchi, Satoru [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505 (Japan); Ueno, Keiji [Department of Chemistry, Graduate School of Science and Engineering, Saitama University, Saitama 338-8570 (Japan); Machida, Tomoki, E-mail: tmachida@iis.u-tokyo.ac.jp [Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505 (Japan); Institute for Nano Quantum Information Electronics, University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505 (Japan)

    2015-09-07

    We investigate the micromechanical exfoliation and van der Waals (vdW) assembly of ferromagnetic layered dichalcogenide Fe{sub 0.25}TaS{sub 2}. The vdW interlayer coupling at the Fe-intercalated plane of Fe{sub 0.25}TaS{sub 2} allows exfoliation of flakes. A vdW junction between the cleaved crystal surfaces is constructed by dry transfer method. We observe tunnel magnetoresistance in the resulting junction under an external magnetic field applied perpendicular to the plane, demonstrating spin-polarized tunneling between the ferromagnetic layered material and the vdW junction.

  18. Henry constants in polymer solutions with the van der Waals equation of state

    DEFF Research Database (Denmark)

    Bithas, Sotiris; Kalospiros, Nikolaos; Kontogeorgis, Georgios

    1996-01-01

    parameter is satisfactory, with typical errors within the experimental uncertainty and comparable to those with the more complex Perturbed Hard Chain Theory-based equations of state with the same number of adjustable parameters. A predictive scheme for calculating Henry constants is also presented, which...... is a corresponding-states correlation for a dimensionless Henry constant defined based on the van der Waals equation of state. Satisfactory results-often close to the ones from the one-parameter correlation-are obtained for all systems investigated in this work. Compared with literature models that have been applied...

  19. Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Congxin, E-mail: xiacongxin@htu.edu.cn; Xue, Bin; Wang, Tianxing; Peng, Yuting [Department of Physic, Henan Normal University, Xinxiang 453007 (China); Jia, Yu [School of Physics and Engineering, Zhengzhou University, Zhengzhou 450052 (China)

    2015-11-09

    The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

  20. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures

    KAUST Repository

    Lin, Yu-Chuan

    2015-06-19

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2–WSe2–graphene and WSe2–MoS2–graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics.

  1. Virtual Resonance and Frequency Difference Generation by van der Waals Interaction

    Science.gov (United States)

    Tetard, L.; Passian, A.; Eslami, S.; Jalili, N.; Farahi, R. H.; Thundat, T.

    2011-05-01

    The ability to explore the interior of materials for the presence of inhomogeneities was recently demonstrated by mode synthesizing atomic force microscopy [L. Tetard, A. Passian, and T. Thundat, Nature Nanotech. 5, 105 (2009).NNAABX1748-338710.1038/nnano.2009.454]. Proposing a semiempirical nonlinear force, we show that difference frequency ω- generation, regarded as the simplest synthesized mode, occurs optimally when the force is tuned to van der Waals form. From a parametric study of the probe-sample excitation, we show that the predicted ω- oscillation agrees well with experiments. We then introduce the concept of virtual resonance to show that probe oscillations at ω- can efficiently be enhanced.

  2. Nucleon-nucleon interaction with quark exchange and prediction of the color van der Waals potential

    International Nuclear Information System (INIS)

    Osman, A.

    1988-01-01

    The nucleon-nucleon interaction is considered by including the color nucleon clusters. The nucleon-nucleon system is treated as a six-quark system. The obtained local potentials reduce the short-range repulsion. The resulting nucleon-nucleon potential, using a quark-quark potential, agress well with the central-force potentials. The phase shifts calculated by using these local potentials are in good agreement with those obtained from other methods. Introducing the quark-quark potential in the nucleon-nucleon interaction leads to a color van der Waals potential much stronger than that implied by experiments

  3. Instability of nanocantilever arrays in electrostatic and van der Waals interactions

    Energy Technology Data Exchange (ETDEWEB)

    Ramezani, Asghar [Department of Automotive Engineering, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Alasty, Aria, E-mail: aramezani@iust.ac.i, E-mail: aalasti@sharif.ed [Center of Excellence in Design, Robotics, and Automation (CEDRA), School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of)

    2009-11-21

    The structural instability of an array of cantilevers, each of which interacts with two neighbouring beams through electrostatic and van der Waals forces, is studied. Distributed and lumped parameter modelling of the array result in a set of coupled nonlinear boundary value problems and a set of coupled nonlinear equations, respectively. These coupled nonlinear systems are solved numerically for different numbers of beams in the array to obtain the pull-in parameters. The pull-in parameters converge to constant values with an increase in the number of beams in the array. These constants, which are important in the design of cantilever arrays, are compared for the distributed and lumped parameter models.

  4. Silicene on MoS2: role of the van der Waals interaction

    KAUST Repository

    Jiajie Zhu,

    2015-10-13

    We demonstrate for silicene on MoS2 substrate the limitations of the predictive power of first principles calculations based on van der Waals density functional theory. Only the optB86b-vdW functional is found to give reasonable agreement with experimental results on structural properties, while for all other investigated functionals the interlayer interaction is underestimated or the charge redistribution at the interface is not described correctly so that the predicted electronic structure is qualitatively wrong. © 2015 IOP Publishing Ltd.

  5. Nucleon-nucleon interaction with quark exchanges and prediction to colour van der Waals potential

    International Nuclear Information System (INIS)

    Osman, A.

    1985-11-01

    The nucleon-nucleon interaction is considered by including the colour nucleon clusters. The nucleon-nucleon system is treated as a six-quark system. The obtained local potentials reduce the short-range repulsion. The resulted nucleon-nucleon potential by using a quark-quark potential well agrees with the central-force potentials. The phase shifts calculated by using these local potentials are in good agreement with those obtained from other methods. Introducing the quark-quark potential in the nucleon-nucleon interaction, leads to a colour van der Waals potential very strong compared with that predicted by experiments. (author)

  6. Excitons in van der Waals Heterostructures: A theoretical study

    DEFF Research Database (Denmark)

    Latini, Simone

    )electronics devices, e.g. light emitting diodes, solar cells, ultra-fast photodetectors, transistors etc., have been successfully fabricated. It is well established that for isolated 2D semiconductors and vdWHs the optical response is governed by excitonic effects. While it is understood that the reduced amount...... of electronic screening in freestanding 2D materials is the main origin of extraordinarily strongly bound excitons, a theoretical understanding of excitonic effects and of how the electronic screening is affected for the more complex case of multi-layer structures is still lacking due to the computational...... in a generalized hydrogenic model to compute exciton binding energies in isolated, supported, or encapsulated 2D semiconductors. The non-locality of the dielectric screening is inherently included in our method and we can successfully describe the non-hydrogenic Rydberg series of low-dimensional systems...

  7. Spectroscopy and dynamics of chemical reactions in van der Waals complexes

    International Nuclear Information System (INIS)

    Soorkia, Satchin

    2008-09-01

    Transition metal elements have d valence electrons and are characterized by a great variety of electronic configurations responsible for their specific reactivity. The elements of the second row in particular have 4d and 5s atomic orbitals of similar size and energy which can be both involved in chemical processes. We have been interested in the reactivity of a transition metal element, zirconium, combined with a simple organic functionalized molecule in a van der Waals complex formed in a supersonic molecular beam in the model reaction Zr + CH 3 F. In this context, one of the chemicals reactions that we are interested in leads to the formation of ZrF. The electronic spectroscopy of ZrF in the spectral domain 400 - 470 nm is extremely rich and surprising for a diatomic molecule. With this study, we have been able to identify the ground state of ZrF (X 2 Δ) by simulating the observed rotational structures and obtain essential information on the electronic structure. These experimental results are in agreement with ab initio calculations. The excited states of the complex Zr...F-CH 3 have been studied with a depopulation method. The spectral domain 615 - 700 nm is particularly interesting because it reveals a group of diffuse bands red-shifted and broadened with respect to the transition a 3 F → z 3 F in the metal. This transition is forbidden from the ground state a 3 F 2 of zirconium but allowed from the a 3 F 4 state. Complexation of the metal atom with a CH 3 F molecule allows coupling of these two states to occur which ensures the optical transition from the ground state of the complex. (author)

  8. Van der Waals interaction between a molecule and a spherical cavity in a metal: Nonlocality and anisotropy effects

    International Nuclear Information System (INIS)

    Labani, B.; Boustimi, M.; Baudon, J.

    1997-01-01

    The electric response field of a small spherical metallic cavity to a molecule characterized by fluctuating dipolar and quadrupolar moments is built from spherical tensor theory. The electric susceptibility of the field gradient between the two points inside the metallic cavity is formulated by a general expression of the van der Waals energy between the two partners. The induction contribution is introduced by using the field gradient susceptibilities of the cavity at zero frequency. In order to illustrate the nonlocal effects as well as the importance of the curvature of the metallic cavity on the magnitude of the physisorption energy, we present numerical results for typical systems (HF, HCl on Ag, Al, and Cu). copyright 1997 The American Physical Society

  9. Effect of adding Te to layered GaSe crystals to increase the van der Waals bonding force

    Science.gov (United States)

    Tanabe, Tadao; Zhao, Shu; Sato, Yohei; Oyama, Yutaka

    2017-10-01

    The interplanar binding strength of layered GaSe1-xTex crystals was directly measured using a tensile testing machine. The GaSe1-xTex crystals were grown by a low temperature liquid phase solution method under a controlled Se vapor pressure. The stoichiometry-controlled GaSe1-xTex crystal has the ɛ-polytype structure of GaSe, where the Te atoms are substituted for some of the Se atoms in the GaSe crystal. The effect of adding Te on the bonding strength between the GaSe layers was determined from direct measurements of the van der Waals bonding energy. The bonding energy was increased from 0.023 × 106 N/m2 for GaSe to 0.16 × 106 N/m2 for GaSe1-xTex (x = 0.106).

  10. Interlayer Trions in the MoS2/WS2 van der Waals Heterostructure

    DEFF Research Database (Denmark)

    Deilmann, Thorsten; Thygesen, Kristian Sommer

    2018-01-01

    and experimentally. In contrast, studies of charged trions have so far been limited to the intralayer type. Here we investigate the complete set of interlayer excitations in a MoS2/WS2 heterostructure using a novel ab initio method, which allows for a consistent treatment of both excitons and trions at the same...... theoretical footing. Our calculations predict the existence of bound interlayer trions below the neutral interlayer excitons. We obtain binding energies of 18/28 meV for the positive/negative interlayer trions with both electrons/holes located on the same layer. In contrast, a negligible binding energy...... is found for trions which have the two equally charged particles on different layers. Our results advance the understanding of electronic excitations in doped van der Waals heterostructures and their effect on the optical properties....

  11. Using the van der Waals broadening of spectral atomic lines to measure the gas temperature of an argon-helium microwave plasma at atmospheric pressure

    International Nuclear Information System (INIS)

    Munoz, J.; Dimitrijevic, M.S.; Yubero, C.; Calzada, M.D.

    2009-01-01

    The applications of plasmas generated with gas mixtures have become increasingly common in different scientific and technological fields. In order to understand the advantages of these discharges, for instance in chemical analysis, it is necessary to know the gas temperature (T g , kinetic energy of the heavy particles) since it has a great influence on the atomization reactions of the molecules located in the discharge, along with the dependence of the reaction rate on this parameter. The ro-vibrational emission spectra of the molecular species are usually used to measure the gas temperature of a discharge at atmospheric pressure although under some experimental conditions, these are difficult to detect. In such cases, the gas temperature can be determined from the van der Waals broadening of the emitted atomic spectral lines related to this parameter. The method proposed is based on the van der Waals broadening taking into account two perturbers

  12. Combination Rules for Morse-Based van der Waals Force Fields.

    Science.gov (United States)

    Yang, Li; Sun, Lei; Deng, Wei-Qiao

    2018-02-15

    In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

  13. From the Cover: Evidence for van der Waals adhesion in gecko setae

    Science.gov (United States)

    Autumn, Kellar; Sitti, Metin; Liang, Yiching A.; Peattie, Anne M.; Hansen, Wendy R.; Sponberg, Simon; Kenny, Thomas W.; Fearing, Ronald; Israelachvili, Jacob N.; Full, Robert J.

    2002-09-01

    Geckos have evolved one of the most versatile and effective adhesives known. The mechanism of dry adhesion in the millions of setae on the toes of geckos has been the focus of scientific study for over a century. We provide the first direct experimental evidence for dry adhesion of gecko setae by van der Waals forces, and reject the use of mechanisms relying on high surface polarity, including capillary adhesion. The toes of live Tokay geckos were highly hydrophobic, and adhered equally well to strongly hydrophobic and strongly hydrophilic, polarizable surfaces. Adhesion of a single isolated gecko seta was equally effective on the hydrophobic and hydrophilic surfaces of a microelectro-mechanical systems force sensor. A van der Waals mechanism implies that the remarkable adhesive properties of gecko setae are merely a result of the size and shape of the tips, and are not strongly affected by surface chemistry. Theory predicts greater adhesive forces simply from subdividing setae to increase surface density, and suggests a possible design principle underlying the repeated, convergent evolution of dry adhesive microstructures in gecko, anoles, skinks, and insects. Estimates using a standard adhesion model and our measured forces come remarkably close to predicting the tip size of Tokay gecko seta. We verified the dependence on size and not surface type by using physical models of setal tips nanofabricated from two different materials. Both artificial setal tips stuck as predicted and provide a path to manufacturing the first dry, adhesive microstructures.

  14. Electric-field switching of two-dimensional van der Waals magnets

    Science.gov (United States)

    Jiang, Shengwei; Shan, Jie; Mak, Kin Fai

    2018-05-01

    Controlling magnetism by purely electrical means is a key challenge to better information technology1. A variety of material systems, including ferromagnetic (FM) metals2-4, FM semiconductors5, multiferroics6-8 and magnetoelectric (ME) materials9,10, have been explored for the electric-field control of magnetism. The recent discovery of two-dimensional (2D) van der Waals magnets11,12 has opened a new door for the electrical control of magnetism at the nanometre scale through a van der Waals heterostructure device platform13. Here we demonstrate the control of magnetism in bilayer CrI3, an antiferromagnetic (AFM) semiconductor in its ground state12, by the application of small gate voltages in field-effect devices and the detection of magnetization using magnetic circular dichroism (MCD) microscopy. The applied electric field creates an interlayer potential difference, which results in a large linear ME effect, whose sign depends on the interlayer AFM order. We also achieve a complete and reversible electrical switching between the interlayer AFM and FM states in the vicinity of the interlayer spin-flip transition. The effect originates from the electric-field dependence of the interlayer exchange bias.

  15. Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates

    Science.gov (United States)

    Bonilla, Manuel; Kolekar, Sadhu; Ma, Yujing; Diaz, Horacio Coy; Kalappattil, Vijaysankar; Das, Raja; Eggers, Tatiana; Gutierrez, Humberto R.; Phan, Manh-Huong; Batzill, Matthias

    2018-04-01

    Reduced dimensionality and interlayer coupling in van der Waals materials gives rise to fundamentally different electronic1, optical2 and many-body quantum3-5 properties in monolayers compared with the bulk. This layer-dependence permits the discovery of novel material properties in the monolayer regime. Ferromagnetic order in two-dimensional materials is a coveted property that would allow fundamental studies of spin behaviour in low dimensions and enable new spintronics applications6-8. Recent studies have shown that for the bulk-ferromagnetic layered materials CrI3 (ref. 9) and Cr2Ge2Te6 (ref. 10), ferromagnetic order is maintained down to the ultrathin limit at low temperatures. Contrary to these observations, we report the emergence of strong ferromagnetic ordering for monolayer VSe2, a material that is paramagnetic in the bulk11,12. Importantly, the ferromagnetic ordering with a large magnetic moment persists to above room temperature, making VSe2 an attractive material for van der Waals spintronics applications.

  16. Effect of van der Waals interaction on the properties of SnS2 layered semiconductor

    International Nuclear Information System (INIS)

    Seminovski, Y.; Palacios, P.; Wahnón, P.

    2013-01-01

    Nowadays, dispersion correction applied on layered semiconductors is a topic of interest. Among the known layered semiconductors, SnS 2 polytypes are wide gap semiconductors with a van der Waals interaction between their layers, which could form good materials to be used in photovoltaic applications. The present work gives an approach to the SnS 2 geometrical and electronic characterization using an empirical dispersion correction added to the Perdew–Burke–Ernzerhof functional and subsequent actualization of the electronic charge density using the screened hybrid Heyd–Scuseria–Ernzerhof functional using a density functional code. The obtained interlayer distance and band-gap are in good agreement with experimental values when van der Waals dispersion forces are included. - Highlights: ► Tin disulphide (SnS 2 ) has been calculated using density functional theory methods. ► A dispersion correction was also applied for two different SnS 2 polytypes. ► Geometrical parameters and band-gaps were obtained using both approaches. ► Our calculations give a good agreement of the computed band gap with experiment

  17. Atomic layer MoS2-graphene van der Waals heterostructure nanomechanical resonators.

    Science.gov (United States)

    Ye, Fan; Lee, Jaesung; Feng, Philip X-L

    2017-11-30

    Heterostructures play significant roles in modern semiconductor devices and micro/nanosystems in a plethora of applications in electronics, optoelectronics, and transducers. While state-of-the-art heterostructures often involve stacks of crystalline epi-layers each down to a few nanometers thick, the intriguing limit would be hetero-atomic-layer structures. Here we report the first experimental demonstration of freestanding van der Waals heterostructures and their functional nanomechanical devices. By stacking single-layer (1L) MoS 2 on top of suspended single-, bi-, tri- and four-layer (1L to 4L) graphene sheets, we realize an array of MoS 2 -graphene heterostructures with varying thickness and size. These heterostructures all exhibit robust nanomechanical resonances in the very high frequency (VHF) band (up to ∼100 MHz). We observe that fundamental-mode resonance frequencies of the heterostructure devices fall between the values of graphene and MoS 2 devices. Quality (Q) factors of heterostructure resonators are lower than those of graphene but comparable to those of MoS 2 devices, suggesting interface damping related to interlayer interactions in the van der Waals heterostructures. This study validates suspended atomic layer heterostructures as an effective device platform and provides opportunities for exploiting mechanically coupled effects and interlayer interactions in such devices.

  18. Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

    Science.gov (United States)

    Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

    2013-03-14

    Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

  19. First-principles study of van der Waals interactions in MoS2 and MoO3

    International Nuclear Information System (INIS)

    Peelaers, H; Van de Walle, C G

    2014-01-01

    Van der Waals interactions play an important role in layered materials such as MoS 2 and MoO 3 . Within density functional theory, several methods have been developed to explicitly include van der Waals interactions. We compare the performance of several of these functionals in describing the structural and electronic properties of MoS 2 and MoO 3 . We include functionals based on the local density or generalized gradient approximations, but also based on hybrid functionals. The coupling of the semiempirical Grimme D2 method with the hybrid functional HSE06 is shown to lead to a very good description of both structural and electronic properties. (paper)

  20. Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

    DEFF Research Database (Denmark)

    Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per

    2008-01-01

    calculations, the vdW-DF study predicts an intertube vdW bonding with a strength that is consistent with recent observations for the interlayer binding in graphitics. It also produces a nanotube wall-to-wall separation, which is in very good agreement with experiments. Moreover, we find that the vdW-DF result...... for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DR This observation suggests a framework for an efficient implementation of quantum-physical modeling of the carbon nanotube bundling in more general nanotube bundles, including......The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes...

  1. Quantifying electronic band interactions in van der Waals materials using angle-resolved reflected-electron spectroscopy.

    Science.gov (United States)

    Jobst, Johannes; van der Torren, Alexander J H; Krasovskii, Eugene E; Balgley, Jesse; Dean, Cory R; Tromp, Rudolf M; van der Molen, Sense Jan

    2016-11-29

    High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the 'chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of.

  2. Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

    DEFF Research Database (Denmark)

    Møgelhøj, Andreas; Kelkkanen, Kari André; Wikfeldt, K Thor

    2011-01-01

    The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations in the NVE ensemble using van der Waals (vdW) density-functional theory, i.e., using the new exchange-correlation functionals optPBE-vdW and vdW-DF2, where the latter has softer nonlocal...... protocol could cause the deviation. An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O-O PCF for ambient water. This suggests the possibility that the new functionals...... shows some resemblance with experiment for high-density water ( Soper , A. K. and Ricci , M. A. Phys. Rev. Lett. 2000 , 84 , 2881 ), but not directly with experiment for ambient water. Considering the accuracy of the new functionals for interaction energies, we investigate whether the simulation...

  3. Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

    Science.gov (United States)

    Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

    2017-05-01

    We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

  4. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    Energy Technology Data Exchange (ETDEWEB)

    Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2015-12-28

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band

  5. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    Science.gov (United States)

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-01

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall

  6. Fourier Transform Microwave Spectroscopy of Multiconformational Molecules and Van Der Waals Complexes.

    Science.gov (United States)

    Hight Walker, Angela Renee

    1995-01-01

    With the use of a Fourier transform microwave (FTM) spectrometer, structural determinations of two types of species; multiconformational molecules and van der Waals complexes, have been performed. Presented in this thesis are three sections summarizing this research effort. The first section contains a detailed explanation of the FTM instrument. In Section II, the study of three multiconformational molecules is presented as two chapters. Finally, three chapters in Section III outline the work still in progress on many van der Waals complexes. Section I was written to be a "manual" for the FTM spectrometer and to aid new additions to the group in their understanding of the instrument. An instruction guide is necessary for home-built instruments such as this one due to their unique design and application. Vital techniques and theories are discussed and machine operation is outlined. A brief explanation of general microwave spectroscopy as performed on an FTM spectrometer is also given. Section II is composed of two chapters pertaining to multiconformational molecules. In Chapter 2, a complete structural analysis of dipropyl ether is reported. The only conformer assigned had C_{rm s} symmetry. Many transitions are yet unassigned. Chapter 3 summarizes an investigation of two nitrosamines; methyl ethyl and methyl propyl nitrosamine. Only one conformer was observed for methyl ethyl nitrosamine, but two were assigned to methyl propyl nitrosamine. Nuclear hyperfine structure and internal methyl rotation complicated the spectra. The final section, Section III, contains the ongoing progress on weakly bound van der Waals complexes. The analysis of the OCS--HBr complex identified the structure as quasi-linear with large amplitude bending motions. Five separate isotopomers were assigned. Transitions originating from the HBr--DBr complex were measured and presented in Chapter 5. Although early in the analysis, the structure was determined to be bent and deuterium bonded. The

  7. Electronic Properties and Device Applications of van-der-Waals Thin Films

    Science.gov (United States)

    Renteria, Jacqueline de Dios

    Successful exfoliation of graphene and discoveries of its unique electrical and thermal properties have motivated searches for other quasi two-dimensional (2D) materials with interesting properties. The layered van der Waals materials can be cleaved mechanically or exfoliated chemically by breaking the relatively weak bonding between the layers. In this dissertation research I addressed a special group of inorganic van der Waals materials -- layered transition metal dichalcogenides (MX2, where M=Mo, W, Nb, Ta or Ti and X=S, Se or Te). The focus of the investigation was electronic properties of thin films of TaSe2 and MoS2 and their device applications. In the first part of the dissertation, I describe the fabrication and performance of all-metallic three-terminal devices with the TaSe2 thin-film conducting channel. The layers of 2H-TaSe2 were exfoliated mechanically from single crystals grown by the chemical vapor transport method. It was established that devices with nanometer-scale thickness channels exhibited strongly non-linear current-voltage characteristics, unusual optical response, and electrical gating at room temperature. It was found that the drain-source current in thin-film 2H-TaSe2--Ti/Au devices reproducibly shows an abrupt transition from a highly resistive to a conductive state, with the threshold tunable via the gate voltage. Such current-voltage characteristics can be used, in principle, for implementing radiation-hard all-metallic logic circuits. In the second part of the dissertation, I describe the fabrication, electrical testing and measurements of the low-frequency 1/f noise in three-terminal devices with the MoS2 thin-film channel (f is the frequency). Analysis of the experimental data allowed us to distinguish channel and contact noise contributions for both as fabricated and aged devices. The noise characteristics of MoS 2--Ti/Au devices are in agreement with the McWhorter model description. The latter is contrary to what is observed in

  8. Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

    Science.gov (United States)

    Ibarra-Hernández, Wilfredo; Elsayed, Hannan; Romero, Aldo H.; Bautista-Hernández, Alejandro; Olguín, Daniel; Cantarero, Andrés

    2017-07-01

    There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, P 6 ¯m 2 as it becomes the lower energy configuration for other considered stackings. The structural, vibrational, and optical properties of this layered compound have been calculated using density functional theory. The structure is shown to be energetically, thermally, and elastically stable, which indicates its possible chemical synthesis. A correlation of the theoretical physical properties with respect to its parent compounds is extensively discussed. One of the most interesting properties is the low thermal conductivity, which indicates its potential use in thermolectric applications. Additionally, we discuss the possibility of using electronic gap engineering methods, which can help us to tune the optical emission in a variable range close to that used in the field of biological systems (NIR). Finally, the importance of considering properly van der Waals dispersion in layered materials has been emphasized as included in the exchange correlation functional. As for the presence of atoms with important spin-orbit coupling, relativistic corrections have been included.

  9. Hybrid van der Waals p-n Heterojunctions based on SnO and 2D MoS2

    KAUST Repository

    Wang, Zhenwei; He, Xin; Zhang, Xixiang; Alshareef, Husam N.

    2016-01-01

    A p-type oxide/2D hybrid van der Waals p-n heterojunction is demonstrated for the first time between SnO (tin monoxide) (the p-type oxide) and 2D MoS2 (molybdenum disulfide), showing an ideality factor of 2 and rectification ratio up to 10

  10. Efimov states near a Feshbach resonance and the limits of van der Waals universality at finite background scattering length

    Science.gov (United States)

    Langmack, Christian; Schmidt, Richard; Zwerger, Wilhelm

    2018-03-01

    We calculate the spectrum of three-body Efimov bound states near a Feshbach resonance within a model which accounts both for the finite range of interactions and the presence of background scattering. The latter may be due to direct interactions in an open channel or a second overlapping Feshbach resonance. It is found that background scattering gives rise to substantial changes in the trimer spectrum as a function of the detuning away from a Feshbach resonance, in particular in the regime where the background channel supports Efimov states on its own. Compared to the situation with negligible background scattering, the regime where van der Waals universality applies is shifted to larger values of the resonance strength if the background scattering length is positive. For negative background scattering lengths, in turn, van der Waals universality extends to even small values of the resonance strength parameter, consistent with experimental results on Efimov states in 39K. Within a simple model, we show that short-range three-body forces do not affect van der Waals universality significantly. Repulsive three-body forces may, however, explain the observed variation between around -8 and -10 of the ratio between the scattering length where the first Efimov trimer appears and the van der Waals length.

  11. Theoretical study of noble gases diffraction from Ru(0001) using van der Waals DFT-based potentials

    International Nuclear Information System (INIS)

    Del Cueto, M; Muzas, A S; Martín, F; Díaz, C

    2015-01-01

    This study aims to analyze the role of van der Waals forces in the diffraction process of noble gases from a metal surface. We made use of different vdW implementations to rationalize the effect of dispersion forces on the corrugation of the system, the resulting scattering patterns and on the eventual diffraction results. (paper)

  12. Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

    DEFF Research Database (Denmark)

    Johnston, Karen; Kleis, Jesper; Lundqvist, Bengt

    2008-01-01

    Two different adsorption configurations of benzene on the Si(001)-(2×1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently developed van der Waals density functional (vd...

  13. Generalized Van der Waals 4-D oscillator. Invariant tori and relative equilibria in Ξ = L = 0 surface

    NARCIS (Netherlands)

    Díaz, G.; Egea, J.; Ferrer, S.; Meer, van der J.C.; Vera, J.A.; Lanchares, V.; Elipe, A.

    2009-01-01

    An uniparametric 4-DOF Hamiltonian family of perturbed oscillators in 1:1:1:1 resonance is studied. The model includes some classical cases, in particular Zeeman and the van der Waals systems. First several invariant manifolds are identified. Normalization by Lie-transforms (only first order is

  14. Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2005-01-01

    Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005

  15. Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

    Science.gov (United States)

    Rosenholm, Jarl B

    2018-03-01

    The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered

  16. Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?

    Energy Technology Data Exchange (ETDEWEB)

    Chen, De-Li [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; Mandeltort, Lynn [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemistry; Saidi, Wissam A. [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; Yates, John T. [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemistry; Cole, Milton W. [Pennsylvania State Univ., University Park, PA (United States). Dept of Physics; Johnson, J. Karl [Univ. of Pittsburgh, PA (United States). Dept. of Chemical and Petroleum Engineering; National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

    2013-03-01

    Differences in polarizabilities of metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) might give rise to differences in adsorption potentials. We show from experiments and van der Waals-corrected density functional theory (DFT) that binding energies of Xe adsorbed on M- and S-SWNTs are nearly identical. Temperature programmed desorption of Xe on purified M- and S-SWNTs give similar peak temperatures, indicating that desorption kinetics and binding energies are independent of the type of SWNT. Binding energies computed from vdW-corrected DFT are in good agreement with experiments.

  17. Tuning the Schottky barrier in the arsenene/graphene van der Waals heterostructures by electric field

    Science.gov (United States)

    Li, Wei; Wang, Tian-Xing; Dai, Xian-Qi; Wang, Xiao-Long; Ma, Ya-Qiang; Chang, Shan-Shan; Tang, Ya-Nan

    2017-04-01

    Using density functional theory calculations, we investigate the electronic properties of arsenene/graphene van der Waals (vdW) heterostructures by applying external electric field perpendicular to the layers. It is demonstrated that weak vdW interactions dominate between arsenene and graphene with their intrinsic electronic properties preserved. We find that an n-type Schottky contact is formed at the arsenene/graphene interface with a Schottky barrier of 0.54 eV. Moreover, the vertical electric field can not only control the Schottky barrier height but also the Schottky contacts (n-type and p-type) and Ohmic contacts (n-type) at the interface. Tunable p-type doping in graphene is achieved under the negative electric field because electrons can transfer from the Dirac point of graphene to the conduction band of arsenene. The present study would open a new avenue for application of ultrathin arsenene/graphene heterostructures in future nano- and optoelectronics.

  18. Van Der Waals Heterostructures between Small Organic Molecules and Layered Substrates

    Directory of Open Access Journals (Sweden)

    Han Huang

    2016-09-01

    Full Text Available Two dimensional atomic crystals, like grapheme (G and molybdenum disulfide (MoS2, exhibit great interest in electronic and optoelectronic applications. The excellent physical properties, such as transparency, semiconductivity, and flexibility, make them compatible with current organic electronics. Here, we review recent progress in the understanding of the interfaces of van der Waals (vdW heterostructures between small organic molecules (pentacene, copper phthalocyanine (CuPc, perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA, and dioctylbenzothienobenzothiophene (C8-BTBT and layered substrates (G, MoS2 and hexagonal boron nitride (h-BN. The influences of the underlying layered substrates on the molecular arrangement, electronic and vibrational properties will be addressed.

  19. Phase diagram of Rydberg atoms with repulsive van der Waals interaction

    International Nuclear Information System (INIS)

    Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.

    2011-01-01

    We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature, the transition density is found with the diffusion Monte Carlo method at density ρ=3.9 ((ℎ/2π) 2 /mC 6 ) 3/4 , where C 6 is the strength of the interaction. The solidification curve at nonzero temperature is studied with the path-integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments.

  20. Observation of Atom Wave Phase Shifts Induced by Van Der Waals Atom-Surface Interactions

    International Nuclear Information System (INIS)

    Perreault, John D.; Cronin, Alexander D.

    2005-01-01

    The development of nanotechnology and atom optics relies on understanding how atoms behave and interact with their environment. Isolated atoms can exhibit wavelike (coherent) behavior with a corresponding de Broglie wavelength and phase which can be affected by nearby surfaces. Here an atom interferometer is used to measure the phase shift of Na atom waves induced by the walls of a 50 nm wide cavity. To our knowledge this is the first direct measurement of the de Broglie wave phase shift caused by atom-surface interactions. The magnitude of the phase shift is in agreement with that predicted by Lifshitz theory for a nonretarded van der Waals interaction. This experiment also demonstrates that atom waves can retain their coherence even when atom-surface distances are as small as 10 nm

  1. Production Methods of Van der Waals Heterostructures Based on Transition Metal Dichalcogenides

    Directory of Open Access Journals (Sweden)

    Haimei Qi

    2018-01-01

    Full Text Available Two dimensional (2D materials have gained significant attention since the discovery of graphene in 2004. Layered transition metal dichalcogenides (TMDs have become the focus of 2D materials in recent years due to their wide range of chemical compositions and a variety of properties. These TMDs layers can be artificially integrated with other layered materials into a monolayer (lateral or a multilayer stack (vertical heterostructures. The resulting heterostructures provide new properties and applications beyond their component 2D atomic crystals and many exciting experimental results have been reported during the past few years. In this review, we present the various synthesis methods (mechanical exfoliation, physical vapor transport, chemical vapor deposition, and molecular beam epitaxy method on van der Waals heterostructures based on different TMDs as well as an outlook for future research.

  2. Direction-specific van der Waals attraction between rutile TiO 2 nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xin; He, Yang; Sushko, Maria L.; Liu, Jia; Luo, Langli; De Yoreo, James J.; Mao, Scott X.; Wang, Chongmin; Rosso, Kevin M.

    2017-04-27

    Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. Here we report direct measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation the attraction is weak and shows no dependence on azimuthal alignment nor surface hydration. At separations of approximately one hydration layer the attraction is strongly dependent on azimuthal alignment, and systematically decreases as intervening water density increases. Measured forces are in close agreement with predictions from Lifshitz theory, and show that dispersion forces are capable of generating a torque between particles interacting in solution and between grains in materials.

  3. Equations of State: From the Ideas of van der Waals to Association Theories

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Economou, Ioannis G.

    2010-01-01

    equations of state are sensitive to the mixing and combining rules used. Moreover, it is shown that previously reported deficiencies for size-asymmetric systems are more related to the van der Waals one fluid mixing rules used rather than the functionality of the cubic equation of state itself. Improved...... models for polar systems have been developed using the so-called EoS/GE mixing rules and we illustrate with the same methodology how these mixing rules should best be used for size-asymmetric systems. Despite the significant capabilities of cubic equations of state, their limitations lie especially...... in the description of complex phase behavior, e.g. liquid–liquid equilibria for highly polar and/or hydrogen bonding containing molecules. In these cases, advanced equations of state based on statistical mechanics that incorporate ideas from perturbation (e.g. SAFT and CPA), chemical (e.g. APACT) and lattice (e...

  4. X-ray electron density investigation of chemical bonding in van der Waals materials

    Science.gov (United States)

    Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

    2018-03-01

    Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

  5. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections

    International Nuclear Information System (INIS)

    Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

    2014-01-01

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μ B distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of −1.45 and 1.45 eV

  6. 2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

    Science.gov (United States)

    Guo, Yaguang; Saidi, Wissam A.; Wang, Qian

    2017-09-01

    Halide perovskites and van der Waals (vdW) heterostructures are both of current interest owing to their novel properties and potential applications in nano-devices. Here, we show the great potential of 2D halide perovskite sheets (C4H9NH3)2PbX4 (X  =  Cl, Br and I) that were synthesized recently (Dou et al 2015 Science 349 1518-21) as the channel materials contacting with graphene and other 2D metallic sheets to form van der Waals heterostructures for field effect transistor (FET). Based on state-of-the-art theoretical simulations, we show that the intrinsic properties of the 2D halide perovskites are preserved in the heterojunction, which is different from the conventional contact with metal surfaces. The 2D halide perovskites form a p-type Schottky barrier (Φh) contact with graphene, where tunneling barrier exists, and a negative band bending occurs at the lateral interface. We demonstrate that the Schottky barrier can be turned from p-type to n-type by doping graphene with nitrogen atoms, and a low-Φh or an Ohmic contact can be realized by doping graphene with boron atoms or replacing graphene with other high-work-function 2D metallic sheets such as ZT-MoS2, ZT-MoSe2 and H-NbS2. This study not only predicts a 2D halide perovskite-based FETs, but also enhances the understanding of tuning Schottky barrier height in device applications.

  7. Morse-Morse-Spline-Van der Waals intermolecular potential suitable for hexafluoride gases

    International Nuclear Information System (INIS)

    Coroiu, Ilioara

    2004-01-01

    Several effective isotopic pair potential functions have been proposed to characterize the bulk properties of quasispherical molecules, in particular the hexafluorides, but none got a success. Unfortunately, these potentials have repulsive walls steeper than those which describe the hexafluorides. That these intermolecular potentials are not quite adequate is shown by the lack of complete agreement between theory and experiment even for the rare gases. Not long ago, R. A. Aziz et al. have constructed a Morse-Morse-Spline-Van der Waals (MMSV) potential. The MMSV potential incorporates the determination of C 6 dispersion coefficient and it reasonably correlates second virial coefficients and viscosity data of sulphur hexafluoride at the same time. None of the potential functions previously proposed in literature could predict these properties simultaneously. We calculated the second virial coefficients and a large number of Chapman-Cowling collision integrals for this improved intermolecular potential, the MMSV potential. The results were tabulated for a large reduced temperature range, kT/ε from 0.1 to 100. The treatment was entirely classical and no corrections for quantum effects were made. The higher approximations to the transport coefficients and the isotopic thermal diffusion factor were also calculated and tabulated for the same range. In this paper we present the evaluation of the uranium hexafluoride potential parameters for the MMSV intermolecular potential. To find a single set of potential parameters which could predict all the transport properties (viscosity, thermal conductivity, self diffusion, etc.), as well as the second virial coefficients, simultaneously, the method suggested by Morizot and a large assortment of literature data were used. Our results emphasized that the Morse-Morse-Spline-Van der Waals potential have the best overall predictive ability for gaseous hexafluoride data, certain for uranium hexafluoride. (author)

  8. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit.

    Science.gov (United States)

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; Klein, Dahlia R; Cheng, Ran; Seyler, Kyle L; Zhong, Ding; Schmidgall, Emma; McGuire, Michael A; Cobden, David H; Yao, Wang; Xiao, Di; Jarillo-Herrero, Pablo; Xu, Xiaodong

    2017-06-07

    Since the discovery of graphene, the family of two-dimensional materials has grown, displaying a broad range of electronic properties. Recent additions include semiconductors with spin-valley coupling, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semimetals with edge transport. However, no two-dimensional crystal with intrinsic magnetism has yet been discovered; such a crystal would be useful in many technologies from sensing to data storage. Theoretically, magnetic order is prohibited in the two-dimensional isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. Magnetic anisotropy removes this restriction, however, and enables, for instance, the occurrence of two-dimensional Ising ferromagnetism. Here we use magneto-optical Kerr effect microscopy to demonstrate that monolayer chromium triiodide (CrI 3 ) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 kelvin is only slightly lower than that of the bulk crystal, 61 kelvin, which is consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phase, highlighting thickness-dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI 3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI 3 the interlayer ferromagnetism observed in the bulk crystal is restored. This work creates opportunities for studying magnetism by harnessing the unusual features of atomically thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering to produce interface phenomena.

  9. Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

    Science.gov (United States)

    Wahlberg, Nanna; Madsen, Anders Ø; Mikkelsen, Kurt V

    2018-06-09

    The nucleation processes of acetaminophen on poly(methyl methacrylate) and poly(vinyl acetate) have been investigated and the mechanisms of the processes are studied. This is achieved by a combination of theoretical models and computational investigations within the framework of a modified QM/MM method; a Coulomb-van der Waals model. We have combined quantum mechanical computations and electrostatic models at the atomistic level for investigating the stability of different orientations of acetaminophen on the polymer surfaces. Based on the Coulomb-van der Waals model, we have determined the most stable orientation to be a flat orientation, and the strongest interaction is seen between poly(vinyl acetate) and the molecule in a flat orientation in vacuum.

  10. van der Waals forces in density functional theory: a review of the vdW-DF method.

    Science.gov (United States)

    Berland, Kristian; Cooper, Valentino R; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per; Lundqvist, Bengt I

    2015-06-01

    A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  11. Dipole polarizabilities and van der Waals coefficients for small molecular systems, from the atomic study to the crystal one

    International Nuclear Information System (INIS)

    Begue, D.

    1999-01-01

    Many criteria have been used to translate correctly the dynamical vectors of the electric properties: taking into account many spectroscopic states, the gauge and the quasi-spectral series to determine the analytical equation of the one order function. This approach is applied to two iso-electronic systems: CO and BF. The TDGI method allows to access the systems properties in their fundamental state and in their excited states. This work is illustrated by the beryllium atom study for the five first spectroscopic states. A theoretical study, based on the perturbations method, is presented for the determination of the interaction energy between two distant atoms. The formalism giving the general expression of the matrix elements of the dispersion energy needed to the Van der Waals, has been developed. Three examples illustrate this work: Be 2 , BeLi and K 2 . For this last one, the correlations between the calculation and the experimental observations are presented. Some theoretical results on the static and dynamic properties of beryllium clusters (Be N with N=2,3 and 4). The developed approach allowed to show the variations laws of polarizability with the cluster size and to show the asymptotical behavior of the property. (A.L.B.)

  12. Binding mechanisms of DNA/RNA nucleobases adsorbed on graphene under charging: first-principles van der Waals study

    Science.gov (United States)

    Gürel, Hikmet Hakan; Salmankurt, Bahadır

    2017-06-01

    Graphene is a 2D material that has attracted much attention due to its outstanding properties. Because of its high surface area and unique chemical and physical properties, graphene is a good candidate for biological applications. For this reason, a deep understanding of the mechanism of interaction of graphene with biomolecules is required. In this study, theoretical investigation of van der Waals effects has been conducted using density functional theory. Here we show that the order of the binding energies of five nucleobases with graphene is G  >  A  >  T  >  C  >   U. This trend is in good agreement with most of the theoretical and experimental data. Also, the effects of charging on the electronic and structural properties of the graphene-nucleubase systems are studied for the first time. We show that the binding energy can be changed by adding or removing an electron from the system. The results presented in this work provide fundamental insights into the quantum interactions of DNA with carbon-based nanostructures and will be useful for developments in biotechnology and nanotechnology.

  13. Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

    International Nuclear Information System (INIS)

    Yanagisawa, Susumu; Okuma, Koji; Inaoka, Takeshi; Hamada, Ikutaro

    2015-01-01

    Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

  14. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    International Nuclear Information System (INIS)

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

  15. Multiple critical points and liquid-liquid equilibria from the van der Waals like equations of state

    International Nuclear Information System (INIS)

    Artemenko, Sergey; Lozovsky, Taras; Mazur, Victor

    2008-01-01

    The principal aim of this work is a comprehensive analysis of the phase diagram of water via the van der Waals like equations of state (EoSs) which are considered as superpositions of repulsive and attractive forces. We test more extensively the modified van der Waals EoS (MVDW) proposed by Skibinski et al (2004 Phys. Rev. E 69 061206) and refine this model by introducing instead of the classical van der Waals repulsive term a very accurate hard sphere EoS over the entire stable and metastable regions (Liu 2006 Preprint cond-mat/0605392). It was detected that the simplest form of MVDW EoS displays a complex phase behavior, including three critical points, and identifies four fluid phases (gas, low density liquid (LDL), high density liquid (HDL), and very high density liquid (VHDL)). Moreover the experimentally observed (Mallamace et al 2007 Proc. Natl Acad. Sci. USA 104 18387) anomalous behavior of the density of water in the deeply supercooled region (a density minimum) is reproduced by the MWDW EoS. An improvement of the repulsive part does not change the topological picture of the phase behavior of water in the wide range of thermodynamic variables. The new parameters set for second and third critical points are recognized by thorough analysis of experimental data for the loci of thermodynamic response function extrema

  16. Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

    Energy Technology Data Exchange (ETDEWEB)

    Yanagisawa, Susumu, E-mail: shou@sci.u-ryukyu.ac.jp [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Okuma, Koji; Inaoka, Takeshi [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Hamada, Ikutaro, E-mail: Hamada.Ikutaro@nims.go.jp [International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044 (Japan)

    2015-10-01

    Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

  17. Construction of an apparatus for the investigation of inelastic electron scattering processes at high energy resolution and experimental determination of appearance energies of various atoms, molecules and small van-der-Waals clusters

    International Nuclear Information System (INIS)

    Winkler, C.

    1993-03-01

    A new experimental setup is presented, which enables the investigation of inelastic electron scattering processes at high energy resolution with dE n + cluster ions, n>3, is supported by these measurements

  18. Mobility Engineering in Vertical Field Effect Transistors Based on Van der Waals Heterostructures.

    Science.gov (United States)

    Shin, Yong Seon; Lee, Kiyoung; Kim, Young Rae; Lee, Hyangsook; Lee, I Min; Kang, Won Tae; Lee, Boo Heung; Kim, Kunnyun; Heo, Jinseong; Park, Seongjun; Lee, Young Hee; Yu, Woo Jong

    2018-03-01

    Vertical integration of 2D layered materials to form van der Waals heterostructures (vdWHs) offers new functional electronic and optoelectronic devices. However, the mobility in vertical carrier transport in vdWHs of vertical field-effect transistor (VFET) is not yet investigated in spite of the importance of mobility for the successful application of VFETs in integrated circuits. Here, the mobility in VFET of vdWHs under different drain biases, gate biases, and metal work functions is first investigated and engineered. The traps in WSe 2 are the main source of scattering, which influences the vertical mobility and three distinct transport mechanisms: Ohmic transport, trap-limited transport, and space-charge-limited transport. The vertical mobility in VFET can be improved by suppressing the trap states by raising the Fermi level of WSe 2 . This is achieved by increasing the injected carrier density by applying a high drain voltage, or decreasing the Schottky barrier at the graphene/WSe 2 and metal/WSe 2 junctions by applying a gate bias and reducing the metal work function, respectively. Consequently, the mobility in Mn vdWH at +50 V gate voltage is about 76 times higher than the initial mobility of Au vdWH. This work enables further improvements in the VFET for successful application in integrated circuits. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Stabilization of thin liquid films by repulsive van der waals force

    KAUST Repository

    Li, Erqiang

    2014-05-13

    Using high-speed video recording of bubble rise experiments, we study the stability of thin liquid films trapped between a rising bubble and a surfactant-free liquid-liquid meniscus interface. Using different combinations of nonpolar oils and water that are all immiscible, we investigate the extent to which film stability can be predicted by attractive and repulsive van der Waals (vdW) interactions that are indicated by the relative magnitude of the refractive indices of the liquid combinations, for example, water (refractive index, n = 1.33), perfluorohexane (n = 1.23), and tetradecane (n = 1.43). We show that, when the film-forming phase was oil (perfluorohexane or tetradecane), the stability of the film could always be predicted from the sign of the vdW interaction, with a repulsive vdW force resulting in a stable film and an attractive vdW force resulting in film rupture. However, if aqueous electrolyte is the film-forming bulk phase between the rising air bubble and the upper oil phase, the film always ruptured, even when a repulsive vdW interaction was predicted. We interpret these results as supporting the hypothesis that a short-ranged hydrophobic attraction determines the stability of the thin water film formed between an air phase and a nonpolar oil phase. © 2014 American Chemical Society.

  20. Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

    Science.gov (United States)

    Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

    2017-07-01

    Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

  1. Reconfigurable Diodes Based on Vertical WSe2 Transistors with van der Waals Bonded Contacts.

    Science.gov (United States)

    Avsar, Ahmet; Marinov, Kolyo; Marin, Enrique Gonzalez; Iannaccone, Giuseppe; Watanabe, Kenji; Taniguchi, Takashi; Fiori, Gianluca; Kis, Andras

    2018-05-01

    New device concepts can increase the functionality of scaled electronic devices, with reconfigurable diodes allowing the design of more compact logic gates being one of the examples. In recent years, there has been significant interest in creating reconfigurable diodes based on ultrathin transition metal dichalcogenide crystals due to their unique combination of gate-tunable charge carriers, high mobility, and sizeable band gap. Thanks to their large surface areas, these devices are constructed under planar geometry and the device characteristics are controlled by electrostatic gating through rather complex two independent local gates or ionic-liquid gating. In this work, similar reconfigurable diode action is demonstrated in a WSe 2 transistor by only utilizing van der Waals bonded graphene and Co/h-BN contacts. Toward this, first the charge injection efficiencies into WSe 2 by graphene and Co/h-BN contacts are characterized. While Co/h-BN contact results in nearly Schottky-barrier-free charge injection, graphene/WSe 2 interface has an average barrier height of ≈80 meV. By taking the advantage of the electrostatic transparency of graphene and the different work-function values of graphene and Co/h-BN, vertical devices are constructed where different gate-tunable diode actions are demonstrated. This architecture reveals the opportunities for exploring new device concepts. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

    International Nuclear Information System (INIS)

    Pantano, C.; Saurel, R.; Schmitt, T.

    2017-01-01

    Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-known pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. As a result, the combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement.

  3. A van der Waals pn heterojunction with organic/inorganic semiconductors

    International Nuclear Information System (INIS)

    He, Daowei; Yang, Ziyi; Wu, Bing; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Shi, Yi; Wang, Xinran; Pan, Yiming; Wang, Baigeng; Nan, Haiyan; Luo, Xiaoguang; Ni, Zhenhua; Gu, Shuai; Zhu, Jia; Chai, Yang

    2015-01-01

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C 8 -BTBT) and n-type MoS 2 . We find that few-layer C 8 -BTBT molecular crystals can be grown on monolayer MoS 2 by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C 8 -BTBT/MoS 2 vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 10 5 at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents

  4. A van der Waals pn heterojunction with organic/inorganic semiconductors

    Science.gov (United States)

    He, Daowei; Pan, Yiming; Nan, Haiyan; Gu, Shuai; Yang, Ziyi; Wu, Bing; Luo, Xiaoguang; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Ni, Zhenhua; Wang, Baigeng; Zhu, Jia; Chai, Yang; Shi, Yi; Wang, Xinran

    2015-11-01

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C8-BTBT) and n-type MoS2. We find that few-layer C8-BTBT molecular crystals can be grown on monolayer MoS2 by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C8-BTBT/MoS2 vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 105 at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents.

  5. A van der Waals pn heterojunction with organic/inorganic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    He, Daowei; Yang, Ziyi; Wu, Bing; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Shi, Yi, E-mail: yshi@nju.edu.cn, E-mail: xrwang@nju.edu.cn; Wang, Xinran, E-mail: yshi@nju.edu.cn, E-mail: xrwang@nju.edu.cn [National Laboratory of Solid State Microstructures, School of Electronic Science and Engineering, and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China); Pan, Yiming; Wang, Baigeng [National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093 (China); Nan, Haiyan; Luo, Xiaoguang; Ni, Zhenhua [Department of Physics, Southeast University, Nanjing 211189 (China); Gu, Shuai; Zhu, Jia [College of Engineering and Applied Science, Nanjing University, Nanjing 210093 (China); Chai, Yang [Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon (Hong Kong)

    2015-11-02

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C{sub 8}-BTBT) and n-type MoS{sub 2}. We find that few-layer C{sub 8}-BTBT molecular crystals can be grown on monolayer MoS{sub 2} by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C{sub 8}-BTBT/MoS{sub 2} vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 10{sup 5} at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents.

  6. Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster

    International Nuclear Information System (INIS)

    Arbelo-González, W.; Bonnet, L.; Larrégaray, P.; Rayez, J.-C.; Rubayo-Soneira, J.

    2012-01-01

    Graphical abstract: A recent classical description of photodissociation dynamics in a quantum spirit is applied for the first time to a realistic process, the fragmentation of NeBr 2 . Highlights: ► The photo-dissociation of NeBr 2 is studied by means of two approaches. ► The first is the standard classical one with Gaussian binning. ► The second is a new method applied for the first time to a realistic system. ► The new method leads to exactly the same results as the standard one. ► However, it requires about 10 times less trajectories in the present case. - Abstract: The recent classical dynamical approach of photodissociations with Bohr quantization [L. Bonnet, J. Chem. Phys. 133 (2010) 174108] is applied for the first time to a realistic process, the photofragmentation of the van der Waals cluster NeBr 2 . We illustrate the fact that this approach, formally equivalent to the standard one, may be numerically much more efficient.

  7. Vertical electron transport in van der Waals heterostructures with graphene layers

    International Nuclear Information System (INIS)

    Ryzhii, V.; Otsuji, T.; Ryzhii, M.; Aleshkin, V. Ya.; Dubinov, A. A.; Mitin, V.; Shur, M. S.

    2015-01-01

    We propose and analyze an analytical model for the self-consistent description of the vertical electron transport in van der Waals graphene-layer (GL) heterostructures with the GLs separated by the barriers layers. The top and bottom GLs serve as the structure emitter and collector. The vertical electron transport in such structures is associated with the propagation of the electrons thermionically emitted from GLs above the inter-GL barriers. The model under consideration describes the processes of the electron thermionic emission from and the electron capture to GLs. It accounts for the nonuniformity of the self-consistent electric field governed by the Poisson equation which accounts for the variation of the electron population in GLs. The model takes also under consideration the cooling of electrons in the emitter layer due to the Peltier effect. We find the spatial distributions of the electric field and potential with the high-electric-field domain near the emitter GL in the GL heterostructures with different numbers of GLs. Using the obtained spatial distributions of the electric field, we calculate the current-voltage characteristics. We demonstrate that the Peltier cooling of the two-dimensional electron gas in the emitter GL can strongly affect the current-voltage characteristics resulting in their saturation. The obtained results can be important for the optimization of the hot-electron bolometric terahertz detectors and different devices based on GL heterostructures

  8. Particle number fluctuations for the van der Waals equation of state

    International Nuclear Information System (INIS)

    Vovchenko, V; Anchishkin, D V; Gorenstein, M I

    2015-01-01

    The van der Waals (VDW) equation of state describes a thermal equilibrium in system of particles, where both repulsive and attractive interactions between them are included. This equation predicts the existence of the first order liquid–gas phase transition and the critical point. The standard form of the VDW equation is given by the pressure function in a canonical ensemble (CE) with a fixed number of particles. In this paper the VDW equation is derived within the grand canonical ensemble (GCE) formulation. We argue that this procedure can be useful for new physical applications, in particular, the fluctuations of the number of particles, which are absent in the CE, can be studied in the GCE. For the VDW equation of state in the GCE the particle number fluctuations are calculated for the whole phase diagram, both outside and inside the liquid–gas mixed phase region. It is shown that the scaled variance of these fluctuations remains finite within the mixed phase and goes to infinity at the critical point. The GCE formulation of the VDW equation of state can also be an important step for its application in the statistical description of hadronic systems, where numbers of different particle species are usually not conserved. (paper)

  9. Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

    Science.gov (United States)

    Yuan, Hao; Li, Zhenyu

    2018-06-01

    Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zr n+1C n T2, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zr n+1C n T2 compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr2CF2, BP/Zr2CO2H2, BP/Zr3C2F2, and BP/Zr3C2O2H2 bilayers, and BP/Zr3C2O2 even exhibits Ohmic contact behavior. BP/Zr2CO2 is a semiconducting heterostructure with type-II band alignment, which facilitates the separation of electron-hole pairs. The band structure of BP/Zr2CO2 can be effectively tuned via a perpendicular electric field, and BP is predicted to undergo a transition from donor to acceptor at a 0.4 V/Å electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.

  10. Critical radius and critical number of gas atoms for cavities containing a Van der Waals gas

    International Nuclear Information System (INIS)

    Coghlan, W.A.; Mansur, L.K.

    1983-01-01

    The effect of gas on void nucleation and growth is particularly important for structural materials in fusion reactors because of the high production of helium by neutron-induced transmutation reactions. Gas reduces the critical radius for bias driven growth and there is a critical number of gas atoms, n/sub g/*, at which the critical radius is reduced essentially to zero. The significance of this is that the time interval to the accumulation of n/sub g/* gas atoms may determine the time to the onset of bias driven swelling where n/sub g/* is large. In previous papers these critical quantities were given for an ideal gas. Recently, we presented the results for a Van der Waals gas. Here the derivation of these relations is presented and further results of calculations are given. At low temperatures (high pressures) the results depart from those of the ideal gas, with the critical number affected more strongly than the critical radius. Comparisons are made with earlier calculations

  11. Tunable band gaps in graphene/GaN van der Waals heterostructures

    International Nuclear Information System (INIS)

    Huang, Le; Kang, Jun; Li, Yan; Li, Jingbo; Yue, Qu

    2014-01-01

    Van der Waals (vdW) heterostructures consisting of graphene and other two-dimensional materials provide good opportunities for achieving desired electronic and optoelectronic properties. Here, we focus on vdW heterostructures composed of graphene and gallium nitride (GaN). Using density functional theory, we perform a systematic study on the structural and electronic properties of heterostructures consisting of graphene and GaN. Small band gaps are opened up at or near the Γ point of the Brillouin zone for all of the heterostructures. We also investigate the effect of the stacking sequence and electric fields on their electronic properties. Our results show that the tunability of the band gap is sensitive to the stacking sequence in bilayer-graphene-based heterostructures. In particular, in the case of graphene/graphene/GaN, a band gap of up to 334 meV is obtained under a perpendicular electric field. The band gap of bilayer graphene between GaN sheets (GaN/graphene/graphene/GaN) shows similar tunability, and increases to 217 meV with the perpendicular electric field reaching 0.8 V Å  − 1 . (paper)

  12. Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures

    Science.gov (United States)

    Henck, Hugo; Ben Aziza, Zeineb; Pierucci, Debora; Laourine, Feriel; Reale, Francesco; Palczynski, Pawel; Chaste, Julien; Silly, Mathieu G.; Bertran, François; Le Fèvre, Patrick; Lhuillier, Emmanuel; Wakamura, Taro; Mattevi, Cecilia; Rault, Julien E.; Calandra, Matteo; Ouerghi, Abdelkarim

    2018-04-01

    Combining single-layer two-dimensional semiconducting transition-metal dichalcogenides (TMDs) with a graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these heterostructures. Here, we report the electronic and structural properties of transferred single-layer W S2 on epitaxial graphene using micro-Raman spectroscopy, angle-resolved photoemission spectroscopy measurements, and density functional theory (DFT) calculations. The results show good electronic properties as well as a well-defined band arising from the strong splitting of the single-layer W S2 valence band at the K points, with a maximum splitting of 0.44 eV. By comparing our DFT results with local and hybrid functionals, we find the top valence band of the experimental heterostructure is close to the calculations for suspended single-layer W S2 . Our results provide an important reference for future studies of electronic properties of W S2 and its applications in valleytronic devices.

  13. Van der Waals epitaxy and photoresponse of hexagonal tellurium nanoplates on flexible mica sheets.

    Science.gov (United States)

    Wang, Qisheng; Safdar, Muhammad; Xu, Kai; Mirza, Misbah; Wang, Zhenxing; He, Jun

    2014-07-22

    Van der Waals epitaxy (vdWE) is of great interest due to its extensive applications in the synthesis of ultrathin two-dimensional (2D) layered materials. However, vdWE of nonlayered functional materials is still not very well documented. Here, although tellurium has a strong tendency to grow into one-dimensional nanoarchitecture due to its chain-like structure, we successfully realize 2D hexagonal tellurium nanoplates on flexible mica sheets via vdWE. Chemically inert mica surface is found to be crucial for the lateral growth of hexagonal tellurium nanoplates since it (1) facilitates the migration of tellurium adatoms along mica surface and (2) allows a large lattice mismatch. Furthermore, 2D tellurium hexagonal nanoplates-based photodetectors are in situ fabricated on flexible mica sheets. Efficient photoresponse is obtained even after bending the device for 100 times, indicating 2D tellurium hexagonal nanoplates-based photodetectors on mica sheets have a great application potential in flexible and wearable optoelectronic devices. We believe the fundamental understanding of vdWE effect on the growth of 2D tellurium hexagonal nanoplate can pave the way toward leveraging vdWE as a useful channel to realize the 2D geometry of other nonlayered materials.

  14. Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures.

    Science.gov (United States)

    Pei, Qing-Xiang; Zhang, Xiaoliang; Ding, Zhiwei; Zhang, Ying-Yan; Zhang, Yong-Wei

    2017-07-14

    Phosphorene, a new two-dimensional (2D) semiconducting material, has attracted tremendous attention recently. However, its structural instability under ambient conditions poses a great challenge to its practical applications. A possible solution for this problem is to encapsulate phosphorene with more stable 2D materials, such as graphene, forming van der Waals heterostructures. In this study, using molecular dynamics simulations, we show that the thermal stability of phosphorene in phosphorene/graphene heterostructures can be enhanced significantly. By sandwiching phosphorene between two graphene sheets, its thermally stable temperature is increased by 150 K. We further study the thermal transport properties of phosphorene and find surprisingly that the in-plane thermal conductivity of phosphorene in phosphorene/graphene heterostructures is much higher than that of the free-standing one, with a net increase of 20-60%. This surprising increase in thermal conductivity arises from the increase in phonon group velocity and the extremely strong phonon coupling between phosphorene and the graphene substrate. Our findings have an important meaning for the practical applications of phosphorene in nanodevices.

  15. Tunneling Photocurrent Assisted by Interlayer Excitons in Staggered van der Waals Hetero-Bilayers.

    Science.gov (United States)

    Luong, Dinh Hoa; Lee, Hyun Seok; Neupane, Guru Prakash; Roy, Shrawan; Ghimire, Ganesh; Lee, Jin Hee; Vu, Quoc An; Lee, Young Hee

    2017-09-01

    Vertically stacked van der Waals (vdW) heterostructures have been suggested as a robust platform for studying interfacial phenomena and related electric/optoelectronic devices. While the interlayer Coulomb interaction mediated by the vdW coupling has been extensively studied for carrier recombination processes in a diode transport, its correlation with the interlayer tunneling transport has not been elucidated. Here, a contrast is reported between tunneling and drift photocurrents tailored by the interlayer coupling strength in MoSe 2 /MoS 2 hetero-bilayers (HBs). The interfacial coupling modulated by thermal annealing is identified by the interlayer phonon coupling in Raman spectra and the emerging interlayer exciton peak in photoluminescence spectra. In strongly coupled HBs, positive photocurrents are observed owing to the inelastic band-to-band tunneling assisted by interlayer excitons that prevail over exciton recombinations. By contrast, weakly coupled HBs exhibit a negative photovoltaic diode behavior, manifested as a drift current without interlayer excitonic emissions. This study sheds light on tailoring the tunneling transport for numerous optoelectronic HB devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Vertical dielectric screening of few-layer van der Waals semiconductors.

    Science.gov (United States)

    Koo, Jahyun; Gao, Shiyuan; Lee, Hoonkyung; Yang, Li

    2017-10-05

    Vertical dielectric screening is a fundamental parameter of few-layer van der Waals two-dimensional (2D) semiconductors. However, unlike the widely-accepted wisdom claiming that the vertical dielectric screening is sensitive to the thickness, our first-principles calculation based on the linear response theory (within the weak field limit) reveals that this screening is independent of the thickness and, in fact, it is the same as the corresponding bulk value. This conclusion is verified in a wide range of 2D paraelectric semiconductors, covering narrow-gap ones and wide-gap ones with different crystal symmetries, providing an efficient and reliable way to calculate and predict static dielectric screening of reduced-dimensional materials. Employing this conclusion, we satisfactorily explain the tunable band gap in gated 2D semiconductors. We further propose to engineer the vertical dielectric screening by changing the interlayer distance via vertical pressure or hybrid structures. Our predicted vertical dielectric screening can substantially simplify the understanding of a wide range of measurements and it is crucial for designing 2D functional devices.

  17. Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

    Science.gov (United States)

    Kerckhoff, Joseph; Mabuchi, Hideo

    2009-08-17

    Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

  18. Van der Waals interactions between planar substrate and tubular lipid membranes undergoing pearling instability

    Science.gov (United States)

    Valchev, G. S.; Djondjorov, P. A.; Vassilev, V. M.; Dantchev, D. M.

    2017-10-01

    In the current article we study the behavior of the van der Waals force between a planar substrate and an axisymmetric bilayer lipid membrane undergoing pearling instability, caused by uniform hydrostatic pressure difference. To do so, the recently suggested "surface integration approach" is used, which can be considered a generalization of the well known and widely used Derjaguin approximation. The static equilibrium shape after the occurrence of the instability is described in the framework of Helfrich's spontaneous curvature model. Some specific classes of exact analytical solutions to the corresponding shape equation are considered, and the components of the respective position vectors given in terms of elliptic integrals and Jacobi elliptic functions. The mutual orientation between the interacting objects is chosen such that the axis of revolution of the distorted cylinder be parallel to the plane bounding the substrate. Based on the discussed models and approaches we made some estimations for the studied force in real experimentally realizable systems, thus showing the possibility of pearling as an useful technique for reduction of the adhesion in variety of industrial processes using lipid membranes as carriers.

  19. Quantum reflection times and space shifts for Casimir-van der Waals potential tails

    International Nuclear Information System (INIS)

    Jurisch, Alexander; Friedrich, Harald

    2004-01-01

    When cold atoms approach a surface, they can be quantum reflected by quantal regions in the tail of the atom-surface potential. We study the phase of the reflection amplitude for Casimir-van der Waals potential tails, depending on the critical parameter ρ=ρ(C 3 ,C 4 ), which describes the relative importance of the -C 3 /r 3 and -C 4 /r 4 parts of the potential. The phase is related to observable kinematic quantities, the space and time shifts, the reflected atom experiences. We study three different models for the shape of the potential between the asymptotic limits and observe that the phases are more sensitive to the potential shape than the quantum reflection probabilities. At threshold, there are always time delays in comparison to the free movement. This is in contrast to the classical movement, which shows time gains. Further above threshold, the quantum reflected atom experiences a time gain relative to free motion, but this time gain is generally smaller than that of the classical particle

  20. All-Electrical Spin Field Effect Transistor in van der Waals Heterostructures at Room Temperature

    Science.gov (United States)

    Dankert, André; Dash, Saroj

    Spintronics aims to exploit the spin degree of freedom in solid state devices for data storage and information processing. Its fundamental concepts (creation, manipulation and detection of spin polarization) have been demonstrated in semiconductors and spin transistor structures using electrical and optical methods. However, an unsolved challenge is the realization of all-electrical methods to control the spin polarization in a transistor manner at ambient temperatures. Here we combine graphene and molybdenum disulfide (MoS2) in a van der Waals heterostructure to realize a spin field-effect transistor (spin-FET) at room temperature. These two-dimensional crystals offer a unique platform due to their contrasting properties, such as weak spin-orbit coupling (SOC) in graphene and strong SOC in MoS2. The gate-tuning of the Schottky barrier at the MoS2/graphene interface and MoS2 channel yields spins to interact with high SOC material and allows us to control the spin polarization and lifetime. This all-electrical spin-FET at room temperature is a substantial step in the field of spintronics and opens a new platform for testing a plethora of exotic physical phenomena, which can be key building blocks in future device architectures.

  1. Crystal-phase intergradation in InAs nanostructures grown by van der Waals heteroepitaxy on graphene

    Science.gov (United States)

    Choi, Ji Eun; Yoo, Jinkyoung; Lee, Donghwa; Hong, Young Joon; Fukui, Takashi

    2018-04-01

    This study demonstrates the crystal-phase intergradation of InAs nanostructures grown on graphene via van der Waals epitaxy. InAs nanostructures with diverse diameters are yielded on graphene. High-resolution transmission electron microscopy (HR-TEM) reveals two crystallographic features of (i) wurtzite (WZ)-to-zinc blende (ZB) intergradation along the growth direction of InAs nanostructures and (ii) an increased mean fraction of ZB according to diameter increment. Based on the HR-TEM observations, a crystal-phase intergradation diagram is depicted. We discuss how the formation of a WZ-rich phase during the initial growth stage is an effective way of releasing heterointerfacial stress endowed by the lattice mismatch of InAs/graphene for energy minimization in terms of less in-plane lattice mismatching between WZ-InAs and graphene. The WZ-to-ZB evolution is responsible for the attenuation of the bottom-to-top surface charge interaction as growth proceeds.

  2. Fluorinated graphene and hexagonal boron nitride as ALD seed layers for graphene-based van der Waals heterostructures

    International Nuclear Information System (INIS)

    Guo, Hongwei; Liu, Yunlong; Xu, Yang; Meng, Nan; Luo, Jikui; Wang, Hongtao; Hasan, Tawfique; Wang, Xinran; Yu, Bin

    2014-01-01

    Ultrathin dielectric materials prepared by atomic-layer-deposition (ALD) technology are commonly used in graphene electronics. Using the first-principles density functional theory calculations with van der Waals (vdW) interactions included, we demonstrate that single-side fluorinated graphene (SFG) and hexagonal boron nitride (h-BN) exhibit large physical adsorption energy and strong electrostatic interactions with H 2 O-based ALD precursors, indicating their potential as the ALD seed layer for dielectric growth on graphene. In graphene-SFG vdW heterostructures, graphene is n-doped after ALD precursor adsorption on the SFG surface caused by vertical intrinsic polarization of SFG. However, graphene-h-BN vdW heterostructures help preserving the intrinsic characteristics of the underlying graphene due to in-plane intrinsic polarization of h-BN. By choosing SFG or BN as the ALD seed layer on the basis of actual device design needs, the graphene vdW heterostructures may find applications in low-dimensional electronics. (paper)

  3. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

    Science.gov (United States)

    Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

    2016-01-01

    As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices. PMID:27553787

  4. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

    Science.gov (United States)

    Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

    2016-08-24

    As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

  5. Probing the pre-reactive a Cl (2P) + H2(D2) Van der Waals well through the photodetachment spectroscopy of Cl- H2(D2). CP-31

    International Nuclear Information System (INIS)

    Ghosal, Subhas; Mahapatra, Susanta

    2004-01-01

    The photodetachment spectrum of ClH 2 - and ClD 2 , probing the van der Waals well region of the reactive Cl( 2 P) + H 2 (D 2 ) potential energy surface, is theoretically calculated and compared with the experiment. A time-dependent wave packet approach is employed using the Capecchi-Werner coupled multi-sheeted ab initio potential energy surfaces of neutral ClH 2 for this purpose

  6. Turbulent mixing of a slightly supercritical van der Waals fluid at low-Mach number

    International Nuclear Information System (INIS)

    Battista, F.; Casciola, C. M.; Picano, F.

    2014-01-01

    Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation to aerospace propulsion. Large part of studies concerns this last context, focusing on the dynamics of supercritical fluids at high Mach number where compressibility and thermodynamics strictly interact. Despite the widespread use also at low Mach number, the turbulent mixing properties of slightly supercritical fluids have still not investigated in detail in this regime. This topic is addressed here by dealing with Direct Numerical Simulations of a coaxial jet of a slightly supercritical van der Waals fluid. Since acoustic effects are irrelevant in the low Mach number conditions found in many industrial applications, the numerical model is based on a suitable low-Mach number expansion of the governing equation. According to experimental observations, the weakly supercritical regime is characterized by the formation of finger-like structures – the so-called ligaments – in the shear layers separating the two streams. The mechanism of ligament formation at vanishing Mach number is extracted from the simulations and a detailed statistical characterization is provided. Ligaments always form whenever a high density contrast occurs, independently of real or perfect gas behaviors. The difference between real and perfect gas conditions is found in the ligament small-scale structure. More intense density gradients and thinner interfaces characterize the near critical fluid in comparison with the smoother behavior of the perfect gas. A phenomenological interpretation is here provided on the basis of the real gas thermodynamics properties

  7. Turbulent mixing of a slightly supercritical van der Waals fluid at low-Mach number

    Energy Technology Data Exchange (ETDEWEB)

    Battista, F.; Casciola, C. M. [Department of Mechanical and Aerospace Engineering, Sapienza University, via Eudossiana 18, 00184 Rome (Italy); Picano, F. [Department of Industrial Engineering, University of Padova, via Venezia 1, 35131 Padova (Italy)

    2014-05-15

    Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation to aerospace propulsion. Large part of studies concerns this last context, focusing on the dynamics of supercritical fluids at high Mach number where compressibility and thermodynamics strictly interact. Despite the widespread use also at low Mach number, the turbulent mixing properties of slightly supercritical fluids have still not investigated in detail in this regime. This topic is addressed here by dealing with Direct Numerical Simulations of a coaxial jet of a slightly supercritical van der Waals fluid. Since acoustic effects are irrelevant in the low Mach number conditions found in many industrial applications, the numerical model is based on a suitable low-Mach number expansion of the governing equation. According to experimental observations, the weakly supercritical regime is characterized by the formation of finger-like structures – the so-called ligaments – in the shear layers separating the two streams. The mechanism of ligament formation at vanishing Mach number is extracted from the simulations and a detailed statistical characterization is provided. Ligaments always form whenever a high density contrast occurs, independently of real or perfect gas behaviors. The difference between real and perfect gas conditions is found in the ligament small-scale structure. More intense density gradients and thinner interfaces characterize the near critical fluid in comparison with the smoother behavior of the perfect gas. A phenomenological interpretation is here provided on the basis of the real gas thermodynamics properties.

  8. Calculated carrier mobility of h-BN/γ-InSe/h-BN van der Waals heterostructures

    Science.gov (United States)

    Kang, P.; Michaud-Rioux, V.; Kong, X.-H.; Yu, G.-H.; Guo, H.

    2017-12-01

    Recent experiments reported excellent transport properties of two-dimensional (2D) van der Waals (vdW) heterostructures made of atomically thin InSe layers encapsulated by two hBN capping layers (ISBN). The carrier mobility of the ISBN films exceeded μ ˜ 1.2× {{10}4} \\text{c}{{\\text{m}}2} {{\\text{V}}-1} {{\\text{s}}-1} at low temperature, much higher than that of pristine InSe films. It has been puzzling why the relatively inert hBN capping layer could so drastically enhance mobility of the ISBN composite. Using a state-of-the-art first principles method, we have calculated phonon limited carrier mobility of 18 different ISBN films and 6 pristine InSe films with different thicknesses, the largest system containing 2212 atoms. The hBN capping layer significantly alters the elastic stiffness coefficient as compared with pure InSe—thus the acoustic phonons in the ISBN composite—giving rise to the observed large mobility of ISBN films. Of the 18 calculated ISBN films, the ones with no strain at the hBN/InSe interface possess the highest electron mobility, reaching 4340~\\text{c}{{\\text{m}}2}~{{\\text{V}}-1}~{{\\text{s}}-1} at room temperature, which could easily go over {{10}4}~\\text{c}{{\\text{m}}2}~{{\\text{V}}-1}~{{\\text{s}}-1} at low temperatures. We conclude that the mechanical properties of the composite 2D vdW ISBN material play the crucial role for inducing the large carrier mobility, a principle that could be applied to many other 2D vdW heterostructures.

  9. Quasi van der Waals epitaxy of copper thin film on single-crystal graphene monolayer buffer

    Science.gov (United States)

    Lu, Zonghuan; Sun, Xin; Washington, Morris A.; Lu, Toh-Ming

    2018-03-01

    Quasi van der Waals epitaxial growth of face-centered cubic Cu (~100 nm) thin films on single-crystal monolayer graphene is demonstrated using thermal evaporation at an elevated substrate temperature of 250 °C. The single-crystal graphene was transferred to amorphous (glass) and crystalline (quartz) SiO2 substrates for epitaxy study. Raman analysis showed that the thermal evaporation method had minimal damage to the graphene lattice during the Cu deposition. X-ray diffraction and electron backscatter diffraction analyses revealed that both Cu films are single-crystal with (1 1 1) out-of-plane orientation and in-plane Σ3 twin domains of 60° rotation. The crystallinity of the SiO2 substrates has a negligible effect on the Cu crystal orientation during the epitaxial growth, implying the strong screening effect of graphene. We also demonstrate the epitaxial growth of polycrystalline Cu on a commercial polycrystalline monolayer graphene consisting of two orientation domains offset 30° to each other. It confirms that the crystal orientation of the epitaxial Cu film follows that of graphene, i.e. the Cu film consists of two orientation domains offset 30° to each other when deposited on polycrystalline graphene. Finally, on the contrary to the report in the literature, we show that the direct current and radio frequency flip sputtering method causes significant damage to the graphene lattice during the Cu deposition process, and therefore neither is a suitable method for Cu epitaxial growth on graphene.

  10. Study of the influence of color van der Waals forces and of non-Coulombian effects in 208pb+208pb scattering using a high-precision experiment

    International Nuclear Information System (INIS)

    Casandjian, Jean-Marc

    1996-01-01

    This work deals with the precise measurement of the absolute angular position of the elastic 208 pb+ 208 pb scattering cross section oscillations. The main objective is to verify if all of the elastic scattering ingredients are known even with an angular position precision of a few milli-degrees or if it is necessary to introduce new elements such as the color van der Waals force. This experiment was performed at Ganil. We obtained a precision of 0.004 deg. on the absolute cross section oscillation position and an angular shift of a few hundredths of degrees in relation to the expected position of a pure coulomb scattering. The attainment of this precision required particular precautions in the measurement of the absolute energy target position and scattering angle. First, the angular straggling on a thin target and the production of δ electrons during the scattering is studied. Next the origin of the angular shift is examined by the calculation of all the potentials that act during the scattering. The agreement between experimentation and theory allowed us to set a new limit on the color van der Waals interaction. (author) [fr

  11. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

    International Nuclear Information System (INIS)

    Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-01-01

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

  12. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

  13. Cálculo do volume na equação de van der Waals pelo método de cardano Volume calculation in van der Waals equation by the cardano method

    Directory of Open Access Journals (Sweden)

    Nelson H. T. Lemes

    2010-01-01

    Full Text Available Analytical solutions of a cubic equation with real coefficients are established using the Cardano method. The method is first applied to simple third order equation. Calculation of volume in the van der Waals equation of state is afterwards established. These results are exemplified to calculate the volumes below and above critical temperatures. Analytical and numerical values for the compressibility factor are presented as a function of the pressure. As a final example, coexistence volumes in the liquid-vapor equilibrium are calculated. The Cardano approach is very simple to apply, requiring only elementary operations, indicating an attractive method to be used in teaching elementary thermodynamics.

  14. Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon

    Directory of Open Access Journals (Sweden)

    Ya Feng

    2014-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the effect of van der Waals forces among single-wall carbon nanotubes (SWNTs on the interfacial thermal conductance between a SWNT array and silicon substrate. First, samples of SWNTs vertically aligned on silicon substrate are simulated, where both the number and arrangement of SWNTs are varied. Results reveal that the interfacial thermal conductance of a SWNT array/Si with van der Waals forces present is higher than when they are absent. To better understand how van der Waals forces affect heat transfer through the interface between SWNTs and silicon, further constructs of one SWNT surrounded by different numbers of other ones are studied, and the results show that the interfacial thermal conductance of the central SWNT increases with increasing van der Waals forces. Through analysis of the covalent bonds and vibrational density of states at the interface, we find that heat transfer across the interface is enhanced with a greater number of chemical bonds and that improved vibrational coupling of the two sides of the interface results in higher interfacial thermal conductance. Van der Waals forces stimulate heat transfer at the interface.

  15. Size effects in van der Waals clusters studied by spin and angle-resolved electron spectroscopy and multi-coincidence ion imaging

    International Nuclear Information System (INIS)

    Rolles, D; Pesic, Z D; Zhang, H; Bilodeau, R C; Bozek, J D; Berrah, N

    2007-01-01

    We have studied the valence and inner-shell photoionization of free rare-gas clusters by means of angle and spin resolved photoelectron spectroscopy and momentum resolving electron-multi-ion coincidence spectroscopy. The electron measurements probe the evolution of the photoelectron angular distribution and spin polarization parameters as a function of photon energy and cluster size, and reveal a strong cluster size dependence of the photoelectron angular distributions in certain photon energy regions. In contrast, the spin polarization parameter of the cluster photoelectrons is found to be very close to the atomic value for all covered photon energies and cluster sizes. The ion imaging measurements, which probe the fragmentation dynamics of multiply charged van der Waals clusters, also exhibit a pronounced cluster size dependence

  16. Photoionisation study of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals molecules

    Energy Technology Data Exchange (ETDEWEB)

    Alekseev, V. A., E-mail: alekseev@va3474.spb.edu; Kevorkyants, R. [St. Petersburg State University, 7/9 Universitetskaya Nab., St. Petersburg 199034 (Russian Federation); Garcia, G. A.; Nahon, L. [Synchrotron Soleil, Orme des Merisiers, St. Aubin BP 48, 91192 Gif sur Yvette Cedex (France)

    2016-05-14

    We report on photoionization studies of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals complexes produced in a supersonic expansion and detected using synchrotron radiation and photoelectron-photoion coincidence techniques. The ionization potential of CF{sub 4} is larger than those of the Xe and Kr atoms and the ground state of the Rg.CF{sub 4}{sup +} ion correlates with Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4}. The onset of the Rg.CF{sub 4}{sup +} signals was found to be only ∼0.2 eV below the Rg ionization potential. In agreement with experiment, complementary ab initio calculations show that vertical transitions originating from the potential minimum of the ground state of Rg.CF{sub 4} terminate at a part of the potential energy surfaces of Rg.CF{sub 4}{sup +}, which are approximately 0.05 eV below the Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4} dissociation limit. In contrast to the neutral complexes, which are most stable in the face geometry, for the Rg.CF{sub 4}{sup +} ions, the calculations show that the minimum of the potential energy surface is in the vertex geometry. Experiments which have been performed only with Xe.CF{sub 4} revealed no Xe.CF{sub 4}{sup +} signal above the first ionization threshold of Xe, suggesting that the Rg.CF{sub 4}{sup +} ions are not stable above the first dissociation limit.

  17. Van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating.

    Science.gov (United States)

    Padilha, J E; Fazzio, A; da Silva, Antônio J R

    2015-02-13

    In this Letter, we study the structural and electronic properties of single-layer and bilayer phosphorene with graphene. We show that both the properties of graphene and phosphorene are preserved in the composed heterostructure. We also show that via the application of a perpendicular electric field, it is possible to tune the position of the band structure of phosphorene with respect to that of graphene. This leads to control of the Schottky barrier height and doping of phosphorene, which are important features in the design of new devices based on van der Waals heterostructures.

  18. Electric field modulation of Schottky barrier height in graphene/MoSe2 van der Waals heterointerface

    OpenAIRE

    Sata, Yohta; Moriya, Rai; Morikawa, Sei; Yabuki, Naoto; Masubuchi, Satoru; Machida, Tomoki

    2015-01-01

    We demonstrate a vertical field-effect transistor based on a graphene/MoSe2 van der Waals (vdW) heterostructure. The vdW interface between the graphene and MoSe2 exhibits a Schottky barrier with an ideality factor of around 1.3, suggesting a high-quality interface. Owing to the low density of states in graphene, the position of the Fermi level in the graphene can be strongly modulated by an external electric field. Therefore, the Schottky barrier height at the graphene/MoSe2 vdW interface is ...

  19. Hybrid van der Waals p-n Heterojunctions based on SnO and 2D MoS2

    KAUST Repository

    Wang, Zhenwei

    2016-08-30

    A p-type oxide/2D hybrid van der Waals p-n heterojunction is demonstrated for the first time between SnO (tin monoxide) (the p-type oxide) and 2D MoS2 (molybdenum disulfide), showing an ideality factor of 2 and rectification ratio up to 10(4) . The reported heterojunction is gate-tunable with typical anti-ambipolar transfer characteristics. Surface potential mapping is performed and a current model for such a heterojunction is proposed.

  20. The effect of van der Waal's gap expansions on the surface electronic structure of layered topological insulators

    International Nuclear Information System (INIS)

    Eremeev, S V; Vergniory, M G; Chulkov, E V; Menshchikova, T V; Shaposhnikov, A A

    2012-01-01

    On the basis of relativistic ab initio calculations, we show that an expansion of van der Waal's (vdW) spacings in layered topological insulators caused by intercalation of deposited atoms, leads to the simultaneous emergence of parabolic and M-shaped two-dimensional electron gas (2DEG) bands as well as Rashba-splitting of the former states. The expansion of vdW spacings and the emergence of the 2DEG states localized in the (sub)surface region are also accompanied by a relocation of the topological surface state to the lower quintuple layers, that can explain the absence of inter-band scattering found experimentally. (paper)

  1. Precise, Self-Limited Epitaxy of Ultrathin Organic Semiconductors and Heterojunctions Tailored by van der Waals Interactions.

    Science.gov (United States)

    Wu, Bing; Zhao, Yinghe; Nan, Haiyan; Yang, Ziyi; Zhang, Yuhan; Zhao, Huijuan; He, Daowei; Jiang, Zonglin; Liu, Xiaolong; Li, Yun; Shi, Yi; Ni, Zhenhua; Wang, Jinlan; Xu, Jian-Bin; Wang, Xinran

    2016-06-08

    Precise assembly of semiconductor heterojunctions is the key to realize many optoelectronic devices. By exploiting the strong and tunable van der Waals (vdW) forces between graphene and organic small molecules, we demonstrate layer-by-layer epitaxy of ultrathin organic semiconductors and heterostructures with unprecedented precision with well-defined number of layers and self-limited characteristics. We further demonstrate organic p-n heterojunctions with molecularly flat interface, which exhibit excellent rectifying behavior and photovoltaic responses. The self-limited organic molecular beam epitaxy (SLOMBE) is generically applicable for many layered small-molecule semiconductors and may lead to advanced organic optoelectronic devices beyond bulk heterojunctions.

  2. Connection between fragility, mean-squared displacement and shear modulus in two van der Waals bonded glass-forming liquids

    DEFF Research Database (Denmark)

    Hansen, Henriette Wase; Frick, Bernhard; Hecksher, Tina

    2017-01-01

    The temperature dependence of the high-frequency shear modulus measured in the kHz range is compared with the mean-squared displacement measured in the nanosecond range for the two van der Waals bonded glass-forming liquids cumene and 5-polyphenyl ether. This provides an experimental test for the...... for the assumption connecting two versions of the shoving model for the non-Arrhenius temperature dependence of the relaxation time in glass formers. The two versions of the model are also tested directly and both are shown to work well for these liquids....

  3. Exfoliation and van der Waals heterostructure assembly of intercalated ferromagnet Cr1/3TaS2

    Science.gov (United States)

    Yamasaki, Yuji; Moriya, Rai; Arai, Miho; Masubuchi, Satoru; Pyon, Sunseng; Tamegai, Tsuyoshi; Ueno, Keiji; Machida, Tomoki

    2017-12-01

    Ferromagnetic van der Waals (vdW) materials are in demand for spintronic devices with all-two-dimensional-materials heterostructures. Here, we demonstrate mechanical exfoliation of magnetic-atom-intercalated transition metal dichalcogenide Cr1/3TaS2 from its bulk crystal; previously such intercalated materials were thought difficult to exfoliate. Magnetotransport in exfoliated tens-of-nanometres-thick flakes revealed ferromagnetic ordering below its Curie temperature T C ~ 110 K as well as strong in-plane magnetic anisotropy; these are identical to its bulk properties. Further, van der Waals heterostructure assembly of Cr1/3TaS2 with another intercalated ferromagnet Fe1/4TaS2 is demonstrated using a dry-transfer method. The fabricated heterojunction composed of Cr1/3TaS2 and Fe1/4TaS2 with a native Ta2O5 oxide tunnel barrier in between exhibits tunnel magnetoresistance (TMR), revealing possible spin injection and detection with these exfoliatable ferromagnetic materials through the vdW junction.

  4. A van der Waals DFT study of PtH_2 systems absorbed on pristine and defective graphene

    International Nuclear Information System (INIS)

    López-Corral, Ignacio; Piriz, Sebastián; Faccio, Ricardo; Juan, Alfredo; Avena, Marcelo

    2016-01-01

    Highlights: • We performed DFT calculations including van der Waals interactions. • Kubas-type Pt-H2 complex is stable on defective graphene. • Carbon vacancy decreases the reactivity of the metal decoration. • The interaction between σ-H and π-C states favors the Kubas-type complex. - Abstract: We used a density functional that incorporates van der Waals interactions to study hydrogen adsorption onto Pt atoms attached to carbon-vacancies on graphene layers, considering molecular and dissociated hydrogen-platinum coordination structures. PtH_2 complexes adsorbed on several sites of pristine graphene were also studied for comparison. Our results indicate that both a Kubas-type dihydrogen complex and a classic hydride without H−H bond are the preferential PtH_2 systems on the vacancy site of graphene. In contrast, the Kubas complex is unstable onto pristine graphene and the hydride is obtained at all adsorption sites. Our simulations suggest that the C-vacancy decreases the reactivity of the metal decoration, allowing a non-dissociative hydrogen adsorption. The H_2 molecule is oriented almost perpendicular to the outermost C−Pt bond, interacting also with the graphene surface through σ-H and π-C states. This stabilization of the Kubas-type complex could play a very important role for hydrogen storage in Pt-decorated carbon adsorbents with vacancies.

  5. Film Thickness Formation in Nanoscale due to Effects of Elastohydrodynamic, Electrostatic and Surface force of Solvation and Van der Waals

    Directory of Open Access Journals (Sweden)

    M.F. Abd Al-Samieh

    2017-03-01

    Full Text Available The mechanism of oil film with a thickness in the nanoscale is discussed in this paper. A polar lubricant of propylene carbonate is used as the intervening liquid between contiguous bodies in concentrated contacts. A pressure caused by the hydrodynamic viscous action in addition to double layer electrostatic force, Van der Waals inter-molecular forces, and solvation pressure due to inter-surface forces is considered in calculating the ultrathin lubricating films. The numerical solution has been carried out, using the Newton-Raphson iteration technique, applied for the convergence of the hydrodynamic pressure. The results show that, at separations beyond about five molecular diameters of the intervening liquid, the formation of a lubricant film thickness is governed by combined effects of viscous action and surface force of an attractive Van der Waals force and a repulsive double layer force. At smaller separations below about five molecular diameters of the intervening liquid, the effect of solvation force is dominant in determining the oil film thickness

  6. Scattering of thermal He beams by crossed atomic and molecular beams. II. The He--Ar van der Waals potential

    International Nuclear Information System (INIS)

    Keilb, M.; Slankas, J.T.; Kuppermann, A.

    1979-01-01

    Differential cross sections for He--Ar scattering at room temperature have been measured. The experimental consistency of these measurements with others performed in different laboratories is demonstrated. Despite this consistency, the present van der Waals well depth of 1.78 meV, accurate to 10%, is smaller by 20% to 50% than the experimental values obtained previously. These discrepancies are caused by differences between the assumed mathematical forms or between the assumed dispersion coefficients of the potentials used in the present paper and those of previous studies. Independent investigations have shown that the previous assumptions are inappropriate for providing accurate potentials from fits to experimental differential cross section data for He--Ar. We use two forms free of this inadequacy in the present analysis: a modified version of the Simons--Parr--Finlan--Dunham (SPFD) potential, and a double Morse--van der Waals (M 2 SV) type of parameterization. The resulting He--Ar potentials are shown to be equal to with experimental error, throughout the range of interatomic distances to which the scattering data are sensitive. The SPFD or M 2 SV potentials are combined with a repulsive potential previously determined exclusively from fits to gas phase bulk properties. The resulting potentials, valid over the extended range of interatomic distances r> or approx. =2.4 A, are able to reproduce all these bulk properties quite well, without adversely affecting the quality of the fits to the DCS

  7. Theoretical investigation of the distance dependence of capillary and van der Waals forces in scanning force microscopy

    International Nuclear Information System (INIS)

    Stifter, Thomas; Marti, Othmar; Bhushan, Bharat

    2000-01-01

    The capillary and van der Waals forces between a tip and a plane in a scanning force microscope (SFM) are calculated. The forces are calculated for a fixed distance of tip and sample, as well as during retracting of the tip from the sample surface. The exact geometric shape of the meniscus is considered, with the boundary condition of fixed liquid volume during retraction. The starting volume is given by the operating and environmental conditions (surface tension, humidity, and tip geometry) at the point of lowest distance between tip and surface. The influence of the different parameters, namely, humidity, tip geometry, tip-sample starting distance, surface tension, and contact angles are studied. For each force curve also the geometric shape of the meniscus is calculated. The capillary forces are compared with van der Waals forces to understand their relative importance in various operating conditions. In addition to application in SFM, this analysis is useful in the design of surface roughness in microdevices for low adhesion in operating environments

  8. Effect of van der Waals interaction on the properties of SnS{sub 2} layered semiconductor

    Energy Technology Data Exchange (ETDEWEB)

    Seminovski, Y. [Instituto de Energía Solar, Universidad Politécnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Dpt. TEAT, ETSI Telecomunicacion, Universidad Politecnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Palacios, P., E-mail: pablo.palacios@upm.es [Instituto de Energía Solar, Universidad Politécnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Dpt. FyQATA, EIAE, Universidad Politécnica de Madrid, Pz. Cardenal Cisneros, 3, 28040 Madrid (Spain); Wahnón, P. [Instituto de Energía Solar, Universidad Politécnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Dpt. TEAT, ETSI Telecomunicacion, Universidad Politecnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain)

    2013-05-01

    Nowadays, dispersion correction applied on layered semiconductors is a topic of interest. Among the known layered semiconductors, SnS{sub 2} polytypes are wide gap semiconductors with a van der Waals interaction between their layers, which could form good materials to be used in photovoltaic applications. The present work gives an approach to the SnS{sub 2} geometrical and electronic characterization using an empirical dispersion correction added to the Perdew–Burke–Ernzerhof functional and subsequent actualization of the electronic charge density using the screened hybrid Heyd–Scuseria–Ernzerhof functional using a density functional code. The obtained interlayer distance and band-gap are in good agreement with experimental values when van der Waals dispersion forces are included. - Highlights: ► Tin disulphide (SnS{sub 2}) has been calculated using density functional theory methods. ► A dispersion correction was also applied for two different SnS{sub 2} polytypes. ► Geometrical parameters and band-gaps were obtained using both approaches. ► Our calculations give a good agreement of the computed band gap with experiment.

  9. Using the van der Waals broadening of the spectral atomic lines to measure the gas temperature of an argon microwave plasma at atmospheric pressure

    International Nuclear Information System (INIS)

    Yubero, C.; Dimitrijevic, M.S.; Garcia, M.C.; Calzada, M.D.

    2007-01-01

    The ro-vibrational emission spectra of the molecular species are usually used to measure the gas temperature of a discharge at atmospheric pressure. However, under some experimental conditions, it is difficult to detect them. In order to overcome this difficulty and obtain the temperature, there are methods based on the relation between the gas temperature and the van der Waals broadening of argon atomic spectral lines with a Stark contribution negligible. In this work, we propose a method based on this relation but for lines with a Stark broadening comparable with the van der Waals one

  10. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

    Science.gov (United States)

    Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  11. Investigation of a van der Waals complex with C 1 symmetry: the free-jet rotational spectrum of 1,2-difluoroethane-Ar

    Science.gov (United States)

    Melandri, Sonia; Velino, Biagio; Favero, Paolo G.; Dell'Erba, Adele; Caminati, Walther

    2000-04-01

    The van der Waals complex between Ar and 1,2-difluoroethane has been investigated by free-jet absorption millimeter-wave spectroscopy in the frequency range 60-78 GHz. The analysis of the spectroscopic constants derived from the rotational spectrum allowed the determination of the dimer's structure. 1,2-Difluoroethane is in the gauche conformation and the Ar atom is in a position stabilized by the interaction with one fluorine and the two carbon atoms. The distance between Ar and the center of mass (CM) of the monomer is 3.968 Å, the angle between the Ar-CM line and the C-C bond is 65° and the dihedral angle Ar-CM-C-C is 99°. From centrifugal distortion effects the dissociation energy of the complex has been estimated to be 2.1 kJ/mol.

  12. Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties

    International Nuclear Information System (INIS)

    Dos Santos, Renato B; Mota, F de Brito; Rivelino, R; Kakanakova-Georgieva, A; Gueorguiev, G K

    2016-01-01

    Graphite-like hexagonal AlN (h-AlN) multilayers have been experimentally manifested and theoretically modeled. The development of any functional electronics applications of h-AlN would most certainly require its integration with other layered materials, particularly graphene. Here, by employing vdW-corrected density functional theory calculations, we investigate structure, interaction energy, and electronic properties of van der Waals stacking sequences of few-layer h-AlN with graphene. We find that the presence of a template such as graphene induces enough interlayer charge separation in h-AlN, favoring a graphite-like stacking formation. We also find that the interface dipole, calculated per unit cell of the stacks, tends to increase with the number of stacked layers of h-AlN and graphene. (paper)

  13. Revisiting van der Waals like behavior of f(R AdS black holes via the two point correlation function

    Directory of Open Access Journals (Sweden)

    Jie-Xiong Mo

    2017-05-01

    Full Text Available Van der Waals like behavior of f(R AdS black holes is revisited via two point correlation function, which is dual to the geodesic length in the bulk. The equation of motion constrained by the boundary condition is solved numerically and both the effect of boundary region size and f(R gravity are probed. Moreover, an analogous specific heat related to δL is introduced. It is shown that the T−δL graphs of f(R AdS black holes exhibit reverse van der Waals like behavior just as the T−S graphs do. Free energy analysis is carried out to determine the first order phase transition temperature T⁎ and the unstable branch in T−δL curve is removed by a bar T=T⁎. It is shown that the first order phase transition temperature is the same at least to the order of 10−10 for different choices of the parameter b although the values of free energy vary with b. Our result further supports the former finding that charged f(R AdS black holes behave much like RN-AdS black holes. We also check the analogous equal area law numerically and find that the relative errors for both the cases θ0=0.1 and θ0=0.2 are small enough. The fitting functions between log⁡|T−Tc| and log⁡|δL−δLc| for both cases are also obtained. It is shown that the slope is around 3, implying that the critical exponent is about 2/3. This result is in accordance with those in former literatures of specific heat related to the thermal entropy or entanglement entropy.

  14. Application of the van der Waals equation of state to polymers .4. Correlation and prediction of lower critical solution temperatures for polymer solutions

    DEFF Research Database (Denmark)

    Goncalves, Ana Saraiva; Kontogeorgis, Georgios; Harismiadis, Vassilis I.

    1996-01-01

    The van der Waals equation of state is used for the correlation and the prediction of the lower critical solution behavior or mixtures including a solvent and a polymer. The equation of state parameters for the polymer are estimated from experimental volumetric data at low pressures. The equation...

  15. The Van der Waals-force-induced phononic band gap and resonant scattering in two-nanosphere aggregate

    International Nuclear Information System (INIS)

    Wu Jiuhui; Zhang Siwen; Zhou Kejiang

    2012-01-01

    A physical mechanism of phononic band gap and resonant nanoacoustic scattering in an aggregate of two elastic nanospheres is presented in this paper. By considering the Van der Waals (VdW) force between two nanospheres illuminated by nanoacoustic wave, phononic band gap and frequency shift at the lower frequency side, and largely enhanced nanoacoustic scattering at the other frequency range have been found through calculating the form function of the acoustic scattering from the nanosystem. This VdW-force-induced band gap is different from the known mechanisms of Bragg scattering and local resonances for periodic media. It is shown that when the separation distance between two nanospheres is decreasing from 20 to 1 nm, due to the increasing VdW force, the nanoacoustic scattering is much heightened by two order of magnitude, and meanwhile the frequency shift and phononic band gap at the low frequencies are both widened. These results could provide potential applications of nanoacoustic devices.

  16. Electric field modulation of Schottky barrier height in graphene/MoSe2 van der Waals heterointerface

    International Nuclear Information System (INIS)

    Sata, Yohta; Moriya, Rai; Morikawa, Sei; Yabuki, Naoto; Masubuchi, Satoru; Machida, Tomoki

    2015-01-01

    We demonstrate a vertical field-effect transistor based on a graphene/MoSe 2 van der Waals (vdW) heterostructure. The vdW interface between the graphene and MoSe 2 exhibits a Schottky barrier with an ideality factor of around 1.3, suggesting a high-quality interface. Owing to the low density of states in graphene, the position of the Fermi level in the graphene can be strongly modulated by an external electric field. Therefore, the Schottky barrier height at the graphene/MoSe 2 vdW interface is also modulated. We demonstrate a large current ON-OFF ratio of 10 5 . These results point to the potential high performance of the graphene/MoSe 2 vdW heterostructure for electronics applications

  17. High-Performance Photovoltaic Detector Based on MoTe2 /MoS2 Van der Waals Heterostructure.

    Science.gov (United States)

    Chen, Yan; Wang, Xudong; Wu, Guangjian; Wang, Zhen; Fang, Hehai; Lin, Tie; Sun, Shuo; Shen, Hong; Hu, Weida; Wang, Jianlu; Sun, Jinglan; Meng, Xiangjian; Chu, Junhao

    2018-03-01

    Van der Waals heterostructures based on 2D layered materials have received wide attention for their multiple applications in optoelectronic devices, such as solar cells, light-emitting devices, and photodiodes. In this work, high-performance photovoltaic photodetectors based on MoTe 2 /MoS 2 vertical heterojunctions are demonstrated by exfoliating-restacking approach. The fundamental electric properties and band structures of the junction are revealed and analyzed. It is shown that this kind of photodetectors can operate under zero bias with high on/off ratio (>10 5 ) and ultralow dark current (≈3 pA). Moreover, a fast response time of 60 µs and high photoresponsivity of 46 mA W -1 are also attained at room temperature. The junctions based on 2D materials are expected to constitute the ultimate functional elements of nanoscale electronic and optoelectronic applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  19. Chemical free device fabrication of two dimensional van der Waals materials based transistors by using one-off stamping

    International Nuclear Information System (INIS)

    Lee, Young Tack; Choi, Won Kook; Hwang, Do Kyung

    2016-01-01

    We report on a chemical free one-off imprinting method to fabricate two dimensional (2D) van der Waals (vdWs) materials based transistors. Such one-off imprinting technique is the simplest and effective way to prevent unintentional chemical reaction or damage of 2D vdWs active channel during device fabrication process. 2D MoS 2 nanosheets based transistors with a hexagonal-boron-nitride (h-BN) passivation layer, prepared by one-off imprinting, show negligible variations of transfer characteristics after chemical vapor deposition process. In addition, this method enables the fabrication of all 2D MoS 2 transistors consisting of h-BN gate insulator, and graphene source/drain and gate electrodes without any chemical damage.

  20. van der Waals heterostructures of germanene, stanene, and silicene with hexagonal boron nitride and their topological domain walls

    Science.gov (United States)

    Wang, Maoyuan; Liu, Liping; Liu, Cheng-Cheng; Yao, Yugui

    2016-04-01

    We investigate van der Waals (vdW) heterostructures made of germanene, stanene, or silicene with hexagonal boron nitride (h-BN). The intriguing topological properties of these buckled honeycomb materials can be maintained and further engineered in the heterostructures, where the competition between the substrate effect and external electric fields can be used to control the tunable topological phase transitions. Using such heterostructures as building blocks, various vdW topological domain walls (DW) are designed, along which there exist valley polarized quantum spin Hall edge states or valley-contrasting edge states which are protected by valley(spin)- resolved topological charges and can be tailored by the patterning of the heterojunctions and by external fields.

  1. Van der Waals epitaxial growth of MoS2 on SiO2/Si by chemical vapor deposition

    KAUST Repository

    Cheng, Yingchun

    2013-01-01

    Recently, single layer MoS2 with a direct band gap of 1.9 eV has been proposed as a candidate for two dimensional nanoelectronic devices. However, the synthetic approach to obtain high-quality MoS2 atomic thin layers is still problematic. Spectroscopic and microscopic results reveal that both single layers and tetrahedral clusters of MoS2 are deposited directly on the SiO2/Si substrate by chemical vapor deposition. The tetrahedral clusters are mixtures of 2H- and 3R-MoS2. By ex situ optical analysis, both the single layers and tetrahedral clusters can be attributed to van der Waals epitaxial growth. Due to the similar layered structures we expect the same growth mechanism for other transition-metal disulfides by chemical vapor deposition. © 2013 The Royal Society of Chemistry.

  2. Spectroscopic Signatures for Interlayer Coupling in MoS 2 –WSe 2 van der Waals Stacking

    KAUST Repository

    Chiu, Ming-Hui

    2014-09-23

    Stacking of MoS2 and WSe2 monolayers is conducted by transferring triangular MoS2 monolayers on top of WSe2 monolayers, all grown by chemical vapor deposition (CVD). Raman spectroscopy and photoluminescence (PL) studies reveal that these mechanically stacked monolayers are not closely coupled, but after a thermal treatment at 300 degrees C, it is possible to produce van der Waals solids consisting of two interacting transition metal dichalcogenide (TMD) monolayers. The layer-number sensitive Raman out-of-plane mode A(1g)(2) for WSe2 (309 cm(-1)) is found sensitive to the coupling between two TMD monolayers. The presence of interlayer excitonic emissions and the changes in other intrinsic Raman modes such as E \\'\\' for MoS2 at 286 cm(-1) and A(1g)(2) for MoS2 at around 463 cm(-1) confirm the enhancement of the interlayer coupling.

  3. Spectroscopic Signatures for Interlayer Coupling in MoS 2 –WSe 2 van der Waals Stacking

    KAUST Repository

    Chiu, Ming-Hui; Li, Ming-Yang; Zhang, Wengjing; Hsu, Wei-Ting; Chang, Wen-Hao; Terrones, Mauricio; Terrones, Humberto; Li, Lain-Jong

    2014-01-01

    Stacking of MoS2 and WSe2 monolayers is conducted by transferring triangular MoS2 monolayers on top of WSe2 monolayers, all grown by chemical vapor deposition (CVD). Raman spectroscopy and photoluminescence (PL) studies reveal that these mechanically stacked monolayers are not closely coupled, but after a thermal treatment at 300 degrees C, it is possible to produce van der Waals solids consisting of two interacting transition metal dichalcogenide (TMD) monolayers. The layer-number sensitive Raman out-of-plane mode A(1g)(2) for WSe2 (309 cm(-1)) is found sensitive to the coupling between two TMD monolayers. The presence of interlayer excitonic emissions and the changes in other intrinsic Raman modes such as E '' for MoS2 at 286 cm(-1) and A(1g)(2) for MoS2 at around 463 cm(-1) confirm the enhancement of the interlayer coupling.

  4. Interfacial slippage effect on the surface instability of a thin elastic film under van der Waals force

    International Nuclear Information System (INIS)

    Pan Xiahui; Yu Shouwen; Feng Xiqiao; Huang Shiqing

    2009-01-01

    This paper studies the surface instability of an elastic thin solid film lying on a rigid substrate and subjected to van der Waals-like surface interactions. The effect of film-substrate interfacial slippage is accounted for by using a simplified linear cohesive interface model. It is found that the interfacial slippage generally plays a destabilizing role in the surface instability of the thin film. For highly compressible films with Poisson's ratio smaller than 0.25, the surface wrinkling behaviour previously inconceivable in the case of a perfectly bonded interface is now feasible if film-substrate interface slipping is permitted. In addition, our linear perturbation analysis shows that the critical conditions for the onset of surface instability can be modulated by adjusting the slippery stiffness of the interface. The result might be helpful for developing novel techniques to create micro-/nanosized surface patterns.

  5. Self-Assembly of Nanoclusters into Mono-, Few-, and Multilayered Sheets via Dipole-Induced Asymmetric van der Waals Attraction.

    Science.gov (United States)

    Wu, Zhennan; Liu, Jiale; Li, Yanchun; Cheng, Ziyi; Li, Tingting; Zhang, Hao; Lu, Zhongyuan; Yang, Bai

    2015-06-23

    Two-dimensional (2D) nanomaterials possessing regular layered structures and versatile chemical composition are highly expected in many applications. Despite the importance of van der Waals (vdW) attraction in constructing and maintaining layered structures, the origin of 2D anisotropy is not fully understood, yet. Here, we report the 2D self-assembly of ligand-capped Au15 nanoclusters into mono-, few-, and multilayered sheets in colloidal solution. Both the experimental results and computer simulation reveal that the 2D self-assembly is initiated by 1D dipolar attraction common in nanometer-sized objects. The dense 1D attachment of Au15 leads to a redistribution of the surface ligands, thus generating asymmetric vdW attraction. The deliberate control of the coordination of dipolar and vdW attraction further allows to manipulate the thickness and morphologies of 2D self-assembly architectures.

  6. Lifshitz-type formulas for graphene and single-wall carbon nanotubes: van der Waals and Casimir interactions

    International Nuclear Information System (INIS)

    Bordag, M.; Geyer, B.; Klimchitskaya, G. L.; Mostepanenko, V. M.

    2006-01-01

    Lifshitz-type formulas are obtained for the van der Waals and Casimir interaction between graphene and a material plate, graphene and an atom or a molecule, and between a single-wall carbon nanotube and a plate. The reflection properties of electromagnetic oscillations on graphene are governed by the specific boundary conditions imposed on the infinitely thin positively charged plasma sheet, carrying a continuous fluid with some mass and charge density. The obtained formulas are applied to graphene interacting with Au and Si plates, to hydrogen atoms and molecules interacting with graphene, and to single-wall carbon nanotubes interacting with Au and Si plates. The generalizations to more complicated carbon nanostructures are discussed

  7. Van der Waals epitaxy of functional MoO{sub 2} film on mica for flexible electronics

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Chun-Hao [Department of Electrical Engineering, National Tsing Hua University, 30013 Hsinchu, Taiwan (China); Department of Materials Science and Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Lin, Jheng-Cyuan [Institute of Physics, Academia Sinica, Taipei 11529, Taiwan (China); Liu, Heng-Jui; Do, Thi Hien [Department of Materials Science and Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Zhu, Yuan-Min; Zhan, Qian [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Ha, Thai Duy; Juang, Jenh-Yih [Department of Electrophysics, National Chiao Tung University, Hsinchu 30010, Taiwan (China); He, Qing [Department of Physics, Durham University, Durham DH1 3LE (United Kingdom); Arenholz, Elke [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Chiu, Po-Wen, E-mail: pwchiu@ee.nthu.edu.tw [Department of Electrical Engineering, National Tsing Hua University, 30013 Hsinchu, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan (China); Chu, Ying-Hao, E-mail: yhc@nctu.edu.tw [Department of Materials Science and Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Institute of Physics, Academia Sinica, Taipei 11529, Taiwan (China); Department of Electrophysics, National Chiao Tung University, Hsinchu 30010, Taiwan (China)

    2016-06-20

    Flexible electronics have a great potential to impact consumer electronics and with that our daily life. Currently, no direct growth of epitaxial functional oxides on commercially available flexible substrates is possible. In this study, in order to address this challenge, muscovite, a common layered oxide, is used as a flexible substrate that is chemically similar to typical functional oxides. We fabricated epitaxial MoO{sub 2} films on muscovite via pulsed laser deposition technique. A combination of X-ray diffraction and transmission electron microscopy confirms van der Waals epitaxy of the heterostructures. The electrical transport properties of MoO{sub 2} films are similar to those of the bulk. Flexible or free-standing MoO{sub 2} thin film can be obtained and serve as a template to integrate additional functional oxide layers. Our study demonstrates a remarkable concept to create flexible electronics based on functional oxides.

  8. Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Z.Y. [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China); Si, M.S., E-mail: sims@lzu.edu.cn [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China); Peng, S.L. [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China); Zhang, F. [Key Lab of Photovoltaic Materials of Henan Province, Henan University, Kaifeng 475001 (China); Wang, Y.H.; Xue, D.S. [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China)

    2015-11-15

    Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.

  9. Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

    Science.gov (United States)

    Giesbertz, Klaas J H; van Leeuwen, Robert

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  10. A comparison of hydrogen-bonded and van der Waals isomers of phenolṡṡnitrogen and phenolṡṡcarbon monoxide: An ab initio study

    Science.gov (United States)

    Chapman, Darren M.; Müller-Dethlefs, Klaus; Peel, J. Barrie

    1999-08-01

    The hydrogen-bonded and van der Waals isomers of phenolṡṡnitrogen and phenolṡṡcarbon monoxide in their neutral electronic (S0) and cation ground state (D0) were studied using ab initio HF/6-31G*, MP2/6-31G*, and B3LYP/6-31G* methods. The hydrogen-bonded isomers have the ligand bound via the hydroxyl group of the phenol ring, while the van der Waals isomers studied have the ligand located above the aromatic ring. For both complexes, the hydrogen-bonded isomer was found to be the most stable form for both the S0 and the D0 states. For phenolṡṡcarbon monoxide, twice as many isomers as compared to phenolṡṡnitrogen were found. The hydrogen-bonded isomer with the carbon end bonded to the hydroxyl group was the most stable structure for both the S0 and the D0 states.

  11. Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

    Science.gov (United States)

    Aminpour, Maral; Le, Duy; Rahman, Talat S.

    2012-02-01

    Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

  12. Ab initio molecular orbital studies of the vibrational spectra of the van der Waals complexes of boron trifluoride with the noble gases.

    Science.gov (United States)

    Ford, Thomas A

    2005-05-01

    The molecular structures, interaction energies, charge transfer properties and vibrational spectra of the van der Waals complexes formed between boron trifluoride and the noble gases neon, argon, krypton and xenon have been computed using second and fourth order Møller-Plesset perturbation theory and the Los Alamos National Laboratory LANL2DZ basis set. The complexes are all symmetric tops, with the noble gas atom acting as a sigma electron donor along the C3 axis of the BF3 molecule. The interaction energies are all vanishingly small, and the amount of charge transferred in each case is of the order of 0.01e. The directions of the wavenumber shifts of the symmetric bending (nu2) and antisymmetric stretching (nu3) modes of the BF3 fragment confirm those determined experimentally, and the shifts are shown to correlate well with the polarizability of the noble gas atom and the inverse sixth power of the intermonomer separation. The nu2 mode is substantially more sensitive to complexation than the nu3 vibration.

  13. Dynamics and Fragmentation of Hydrogen Bonded and van der Waal Clusters upon 26.5 eV Soft X-ray Laser Ionization

    Science.gov (United States)

    Dong, Feng; Heinbuch, Scott; Bernstein, Elliot; Rocca, Jorge

    2006-05-01

    A desk-top soft x-ray laser is applied to the study of water, methanol, ammonia, sulfur dioxide, carbon dioxide, mixed sulfur dioxide-water, and mixed carbon dioxide-water clusters through single photon ionization time of flight mass spectroscopy. Almost all of the energy above the vertical ionization energy is removed by the ejected electron. Protonated water, methanol, and ammonia clusters dominate the mass spectra for the first three systems. The temperatures of the neutral water and methanol clusters can be estimated. In the case of pure SO2 and CO2, the mass spectra are dominated by (SO2)n^+ and (CO2)n^+ cluster series. When a high or low concentration of SO2/CO2 is mixed with water, we observe (SO2/CO2)nH2O^+ or SO2/CO2(H2O)nH^+ in the mass spectra, respectively. The unimolecular dissociation rate constants for reactions involving loss of one neutral molecule are calculated for the protonated water, methanol, and ammonia clusters as well as for SO2 and CO2 clusters. We find that the 26.5 eV soft x-ray laser is a nearly ideal tool for the study of hydrogen bonded and van der Waals cluster systems and we are currently exploring its usefulness for other more strongly bound systems.

  14. Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure: Is there a Kapitza resistance analogous?

    Science.gov (United States)

    Rajabpour, Ali; Fan, Zheyong; Vaez Allaei, S. Mehdi

    2018-06-01

    Van der Waals heterostructures have exhibited interesting physical properties. In this paper, heat transfer in hybrid coplanar bilayer/monolayer (BL-ML) graphene, as a model layered van der Waals heterostructure, was studied using non-equilibrium molecular dynamics (MD) simulations. The temperature profile and inter- and intra-layer heat fluxes of the BL-ML graphene indicated that, there is no fully developed thermal equilibrium between layers and the drop in the average temperature profile at the step-like BL-ML interface is not attributable to the effect of Kapitza resistance. By increasing the length of the system up to 1 μm in the studied MD simulations, the thermally non-equilibrium region was reduced to a small area near the step-like interface. All MD results were compared to a continuum model and a good match was observed between the two approaches. Our results provide a useful understanding of heat transfer in nano- and micro-scale layered materials and van der Waals heterostructures.

  15. Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality

    Science.gov (United States)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2018-04-01

    Dispersion forces play a major role in graphene, largely influencing adhesion of adsorbate moieties and stabilization of functional multilayered structures. However, the reliable prediction of dispersion interactions on graphene up to the relevant ˜10 nm scale is an extremely challenging task: in fact, electromagnetic retardation effects and the highly non-local character of π electrons can imply sizeable qualitative variations of the interaction with respect to known pairwise approaches. Here we address both issues, determining the finite-temperature van der Waals (vdW)-Casimir interaction for point-like and extended adsorbates on graphene, explicitly accounting for the non-local dielectric permittivity. We find that temperature, retardation, and non-locality play a crucial role in determining the actual vdW scaling laws and the stability of both atomic and larger molecular adsorbates. Our results highlight the importance of these effects for a proper description of systems of current high interest, such as graphene interacting with biomolecules, and self-assembly of complex nanoscale structures. Due to the generality of our approach and the observed non-locality of other 2D materials, our results suggest non-trivial vdW interactions from hexagonal mono-layered materials from group 14 of the periodic table, to transition metal dichalcogenides.

  16. Schottky barrier tuning of the graphene/SnS2 van der Waals heterostructures through electric field

    Science.gov (United States)

    Zhang, Fang; Li, Wei; Ma, Yaqiang; Dai, Xianqi

    2018-03-01

    Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their single components. The effects of external electric field (Eext) on the electronic structures of monolayer SnS2 with graphene hybrid heterobilayers are studied by using the first-principle calculations. It is demonstrated that the intrinsic electronic properties of SnS2 and graphene are quite well preserved due to the weak van der Waals (vdW) interactions. We find that the n-type Schottky contacts with the significantly small Schottky barrier are formed at the graphene/SnS2 interface. In the graphene/SnS2 heterostructure, the vertical Eext can control not only the Schottky barriers (n-type and p-type) but also contact types (Schottky contact or Ohmic contact) at the interface. The present study would open a new avenue for application of ultrathin graphene/SnS2 heterostructures in future nano- and optoelectronics.

  17. Crystallographic features related to a van der Waals coupling in the layered chalcogenide FePS{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Murayama, Chisato; Okabe, Momoko; Fukuda, Koichiro [Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Urushihara, Daisuke; Asaka, Toru, E-mail: asaka.toru@nitech.ac.jp [Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Frontier Research Institute for Materials Science, Nagoya Institute of Technology, Gokiso-cho, Showa-ku Nagoya 466-8555 (Japan); Isobe, Masahiko [Max Planck Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Yamamoto, Kazuo [Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587 (Japan); Matsushita, Yoshitaka [Research Network and Facility Services Division, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047 (Japan)

    2016-10-14

    We investigated the crystallographic structure of FePS{sub 3} with a layered structure using transmission electron microscopy and powder X-ray diffraction. We found that FePS{sub 3} forms a rotational twin structure with the common axis along the c*-axis. The high-resolution transmission electron microscopy images revealed that the twin boundaries were positioned at the van der Waals gaps between the layers. The narrow bands of dark contrast were observed in the bright-field transmission electron microscopy images below the antiferromagnetic transition temperature, T{sub N} ≈ 120 K. Low-temperature X-ray diffraction showed a lattice distortion; the a- and b-axes shortened and lengthened, respectively, as the temperature decreased below T{sub N.} We propose that the narrow bands of dark contrast observed in the bright-field transmission electron microscopy images are caused by the directional lattice distortion with respect to each micro-twin variant in the antiferromagnetic phase.

  18. A semi-floating gate memory based on van der Waals heterostructures for quasi-non-volatile applications.

    Science.gov (United States)

    Liu, Chunsen; Yan, Xiao; Song, Xiongfei; Ding, Shijin; Zhang, David Wei; Zhou, Peng

    2018-04-09

    As conventional circuits based on field-effect transistors are approaching their physical limits due to quantum phenomena, semi-floating gate transistors have emerged as an alternative ultrafast and silicon-compatible technology. Here, we show a quasi-non-volatile memory featuring a semi-floating gate architecture with band-engineered van der Waals heterostructures. This two-dimensional semi-floating gate memory demonstrates 156 times longer refresh time with respect to that of dynamic random access memory and ultrahigh-speed writing operations on nanosecond timescales. The semi-floating gate architecture greatly enhances the writing operation performance and is approximately 10 6 times faster than other memories based on two-dimensional materials. The demonstrated characteristics suggest that the quasi-non-volatile memory has the potential to bridge the gap between volatile and non-volatile memory technologies and decrease the power consumption required for frequent refresh operations, enabling a high-speed and low-power random access memory.

  19. Towards understanding the effects of van der Waals strengths on the electric double-layer structures and capacitive behaviors

    Science.gov (United States)

    Yang, Huachao; Bo, Zheng; Yang, Jinyuan; Yan, Jianhua; Cen, Kefa

    2017-10-01

    Solid-liquid interactions are considered to play a crucial role in charge storage capability of electric double-layer capacitors (EDLCs). In this work, effects of van der Waals (VDW) strengths on the EDL structures and capacitive performances within two representative electrolytes of solvated aqueous solutions and solvent-free ionic liquids are illuminated by molecular dynamics simulations. Single crystalline metals with similar lattice constant but diverse VDW potentials are employed as electrodes. Upon enhancing VDW strengths, capacitance of aqueous electrolytes first increases conspicuously by ∼34.0% and then descends, manifesting a non-monotonic trend, which goes beyond traditional perspectives. Such unusual observation is interpreted by the excluded-volume effects stemmed from ion-solvent competitions. Stimulated by predominant coulombic interactions, more ions are aggregated at the interface despite of the increasing VDW potentials, facilitating superior screening efficiency and capacitance. However, further enhancing strengths preferentially attracts more solvents instead of ions to the electrified surface, which in turn strikingly repels ions from Helmholtz layers, deteriorating electrode capacitance. An essentially similar feather is also recognized for ionic liquids, while the corresponding mechanisms are prominently ascribed to the suppressed ionic separations issued from cation-anion competitions. We highlight that constructing electrode materials with a moderate-hydrophilicity could further advance the performances of EDLCs.

  20. Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface

    Directory of Open Access Journals (Sweden)

    Olariu Tudor

    2015-01-01

    Full Text Available A quantitative structure - property relationship (QSPR modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes using the van der Waals (vdW surface area, SW/Å2, calculated by the Monte Carlo method, as the molecular descriptor. The QSPR model developed from the subset of 63 alkanes (C1-C16, deemed as the training set, was successfully used for the prediction of the log (VP / Pa values of the 21 cycloalkanes, which was the external prediction (test subset. A QSPR model was also developed for a series composed of all 84 hydrocarbons. Both QSPR models were statistically tested for their ability to fit the data and for prediction. The results showed that the vdW molecular surface used as molecular descriptor (MD explains the variance of the majority of the log (VP / Pa values in this series of 84 hydrocarbons. This MD describes very well the intermolecular forces that hold neutral molecules together. The clear physical meaning of the molecular surface values, SW/Å2, could explain the success of the QSPR models obtained with a single structural molecular descriptor.

  1. Rearrangement of van der Waals stacking and formation of a singlet state at T = 90 K in a cluster magnet

    Energy Technology Data Exchange (ETDEWEB)

    Sheckelton, John P.; Plumb, Kemp W.; Trump, Benjamin A.; Broholm, Collin L.; McQueen, Tyrel M.

    2017-01-01

    Insulating Nb3Cl8 is a layered chloride consisting of two-dimensional triangular layers of Seff = 1/2 Nb3Cl13 clusters at room temperature. Magnetic susceptibility measurement show a sharp, hysteretic drop to a temperature independent value below T = 90 K. Specific heat measurements show that the transition is first order, with ΔS ≈ 5 J K-1 mol-1 f.u.-1, and a low temperature T-linear contribution originating from defect spins. Neutron and X-ray diffraction show a lowering of symmetry from trigonal P[3 with combining macron]m1 to monoclinic C2/m symmetry, with a change in layer stacking from –AB–AB– to –AB'–BC'–CA'– and no observed magnetic order. This lowering of symmetry and rearrangement of successive layers evades geometric magnetic frustration to form a singlet ground state. It is the lowest temperature at which a change in stacking sequence is known to occur in a van der Waals solid, occurs in the absence of orbital degeneracies, and suggests that designer 2-D heterostructures may be able to undergo similar phase transitions.

  2. Modulation of Metal and Insulator States in 2D Ferromagnetic VS2 by van der Waals Interaction Engineering.

    Science.gov (United States)

    Guo, Yuqiao; Deng, Haitao; Sun, Xu; Li, Xiuling; Zhao, Jiyin; Wu, Junchi; Chu, Wangsheng; Zhang, Sijia; Pan, Haibin; Zheng, Xusheng; Wu, Xiaojun; Jin, Changqing; Wu, Changzheng; Xie, Yi

    2017-08-01

    2D transition-metal dichalcogenides (TMDCs) are currently the key to the development of nanoelectronics. However, TMDCs are predominantly nonmagnetic, greatly hindering the advancement of their spintronic applications. Here, an experimental realization of intrinsic magnetic ordering in a pristine TMDC lattice is reported, bringing a new class of ferromagnetic semiconductors among TMDCs. Through van der Waals (vdW) interaction engineering of 2D vanadium disulfide (VS 2 ), dual regulation of spin properties and bandgap brings about intrinsic ferromagnetism along with a small bandgap, unravelling the decisive role of vdW gaps in determining the electronic states in 2D VS 2 . An overall control of the electronic states of VS 2 is also demonstrated: bond-enlarging triggering a metal-to-semiconductor electronic transition and bond-compression inducing metallization in 2D VS 2 . The pristine VS 2 lattice thus provides a new platform for precise manipulation of both charge and spin degrees of freedom in 2D TMDCs availing spintronic applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction

    Science.gov (United States)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi; Tkatchenko, Alexandre

    2017-06-01

    The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanoparticles) with solid substrates. In the standard approximate form, implicitly based on local dielectric functions, the LZK approach predicts universal power laws for vdW interactions depending only on the dimensionality of the interacting objects. However, recent experimental findings are challenging the universality of this theoretical approach at finite distances of relevance for nanoscale assembly. Here, we present a combined analytical and numerical many-body study demonstrating that physical adsorption can be significantly enhanced at the nanoscale. Regardless of the band gap or the nature of the adsorbate specie, we find deviations from conventional LZK power laws that extend to separation distances of up to 10-20 nm. Comparison with recent experimental observations of ultra-long-ranged vdW interactions in the delamination of graphene from a silicon substrate reveals qualitative agreement with the present theory. The sensitivity of vdW interactions to the substrate response and to the adsorbate characteristic excitation frequency also suggests that adsorption strength can be effectively tuned in experiments, paving the way to an improved control of physical adsorption at the nanoscale.

  4. Van der Waals MoS2/VO2 heterostructure junction with tunable rectifier behavior and efficient photoresponse.

    Science.gov (United States)

    Oliva, Nicoló; Casu, Emanuele Andrea; Yan, Chen; Krammer, Anna; Rosca, Teodor; Magrez, Arnaud; Stolichnov, Igor; Schueler, Andreas; Martin, Olivier J F; Ionescu, Adrian Mihai

    2017-10-27

    Junctions between n-type semiconductors of different electron affinity show rectification if the junction is abrupt enough. With the advent of 2D materials, we are able to realize thin van der Waals (vdW) heterostructures based on a large diversity of materials. In parallel, strongly correlated functional oxides have emerged, having the ability to show reversible insulator-to-metal (IMT) phase transition by collapsing their electronic bandgap under a certain external stimulus. Here, we report for the first time the electronic and optoelectronic characterization of ultra-thin n-n heterojunctions fabricated using deterministic assembly of multilayer molybdenum disulphide (MoS 2 ) on a phase transition material, vanadium dioxide (VO 2 ). The vdW MoS 2 /VO 2 heterojunction combines the excellent blocking capability of an n-n junction with a high conductivity in on-state, and it can be turned into a Schottky rectifier at high applied voltage or at temperatures higher than 68 °C, exploiting the metal state of VO 2 . We report tunable diode-like current rectification with a good diode ideality factor of 1.75 and excellent conductance swing of 120 mV/dec. Finally, we demonstrate unique tunable photosensitivity and excellent junction photoresponse in the 500/650 nm wavelength range.

  5. MoS2 /Rubrene van der Waals Heterostructure: Toward Ambipolar Field-Effect Transistors and Inverter Circuits.

    Science.gov (United States)

    He, Xuexia; Chow, WaiLeong; Liu, Fucai; Tay, BengKang; Liu, Zheng

    2017-01-01

    2D transition metal dichalcogenides are promising channel materials for the next-generation electronic device. Here, vertically 2D heterostructures, so called van der Waals solids, are constructed using inorganic molybdenum sulfide (MoS 2 ) few layers and organic crystal - 5,6,11,12-tetraphenylnaphthacene (rubrene). In this work, ambipolar field-effect transistors are successfully achieved based on MoS 2 and rubrene crystals with the well balanced electron and hole mobilities of 1.27 and 0.36 cm 2 V -1 s -1 , respectively. The ambipolar behavior is explained based on the band alignment of MoS 2 and rubrene. Furthermore, being a building block, the MoS 2 /rubrene ambipolar transistors are used to fabricate CMOS (complementary metal oxide semiconductor) inverters that show good performance with a gain of 2.3 at a switching threshold voltage of -26 V. This work paves a way to the novel organic/inorganic ultrathin heterostructure based flexible electronics and optoelectronic devices. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Nuclear molecular halo: the ubiquitous occurrence of van der Waals molecular states near threshold in molecular, nuclear and particle physics

    International Nuclear Information System (INIS)

    Gai, Moshe

    1999-01-01

    The observation of large E1 strength near threshold in the electromagnetic dissociation of 11 Li poses a fundamental question: Is the large E1 strength due to the threshold or is it due to a low lying E1 state? Such molecular cluster states were observed in 18 O and in several nuclei near the drip line. We discuss the nature of the threshold effect as well as review the situation in Molecular (and Particle Physics) where such Molecular States are observed near the dissociation limit. We suggest that the situation in 11 Li is reminiscent of the argon-benzene molecule where the argon atom is loosely bound by a polarization (van der Waals) mechanism and thus leads to a very extended object lying near the dissociation limit. Such states are also suggested to dominate the structure of mesons [α 0 (980), f 0 (975)] and baryons [λ(1405)] with proposed Kaon molecular structure (Dalitz) near threshold. The inspection of such states throughout Physics allows us to gain insight into this phenomenon and suggest that a new collective Molecular Dipole Degree of Freedom plays a major role in the structure of hadrons (halo nuclei, mesons and baryons), and that quantitative tools such as the E1 Molecular Sum Rule are useful for elucidating the nature of the observed low lying E1 strength in halo nuclei. (author)

  7. Layer-dependent electronic properties of phosphorene-like materials and phosphorene-based van der Waals heterostructures.

    Science.gov (United States)

    Huang, Y C; Chen, X; Wang, C; Peng, L; Qian, Q; Wang, S F

    2017-06-29

    Black phosphorus is a layered semiconducting allotrope of phosphorus with high carrier mobility. Its monolayer form, phosphorene, is an extremely fashionable two-dimensional material which has promising potential in transistors, optoelectronics and electronics. However, phosphorene-like analogues, especially phosphorene-based heterostructures and their layer-controlled electronic properties, are rarely systematically investigated. In this paper, the layer-dependent structural and electronic properties of phosphorene-like materials, i.e., mono- and few-layer MXs (M = Sn, Ge; X = S, Se), are first studied via first-principles calculations, and then the band edge position of these MXs as well as mono- and few-layer phosphorene are aligned. It is revealed that van der Waals heterostructures with a Moiré superstructure formed by mutual coupling among MXs and among MXs and few-layer phosphorene are able to show type-I or type-II characteristics and a I-II or II-I transition can be induced by adjusting the number of layers. Our work is expected to yield a new family of phosphorene-based semiconductor heterostructures with tunable electronic properties through altering the number of layers of the composite.

  8. Spectroscopy of bulk and few-layer superconducting NbSe2 with van der Waals tunnel junctions.

    Science.gov (United States)

    Dvir, T; Massee, F; Attias, L; Khodas, M; Aprili, M; Quay, C H L; Steinberg, H

    2018-02-09

    Tunnel junctions, an established platform for high resolution spectroscopy of superconductors, require defect-free insulating barriers; however, oxides, the most common barrier, can only grow on a limited selection of materials. We show that van der Waals tunnel barriers, fabricated by exfoliation and transfer of layered semiconductors, sustain stable currents with strong suppression of sub-gap tunneling. This allows us to measure the spectra of bulk (20 nm) and ultrathin (3- and 4-layer) NbSe 2 devices at 70 mK. These exhibit two distinct superconducting gaps, the larger of which decreases monotonically with thickness and critical temperature. The spectra are analyzed using a two-band model incorporating depairing. In the bulk, the smaller gap exhibits strong depairing in in-plane magnetic fields, consistent with high out-of-plane Fermi velocity. In the few-layer devices, the large gap exhibits negligible depairing, consistent with out-of-plane spin locking due to Ising spin-orbit coupling. In the 3-layer device, the large gap persists beyond the Pauli limit.

  9. Hybrid van der Waals SnO/MoS2 Heterojunctions for Thermal and Optical Sensing Applications

    KAUST Repository

    Wang, Zhenwei

    2017-11-10

    Emerging van der Waals heterojunctions (vdWH) containing 2D materials have shown exciting functionalities that surpass those of traditional devices based on bulk materials. In this Communication, a report on the properties of a 2D sulfide/oxide hybrid vdWH based on n-type molybdenum disulfide (MoS2) and p-type tin monoxide (SnO) is presented, with promising rectification, thermal-sensing, and photosensing performance. Specifically, the hybrid SnO/MoS2 vdWH shows static rectification ratio of 2 × 102 with ideality factor of 2.3, and can operate at 100 Hz with good stability. The vdWH shows good temperature stability with reversible and reproducible current levels up to 110 °C, indicating its potential for thermal sensing applications. The sensitivity of current variation is calculated to be 0.0144 dec °C−1. Finally, maximum responsivity of 8.17 mA W−1 and external quantum efficiency of 2.14% have been achieved in photovoltaic measurements. The results suggest that MoS2–SnO hybrid vdWH are promising for various sensing applications.

  10. Magnetic engineering in InSe/black-phosphorus heterostructure by transition-metal-atom Sc-Zn doping in the van der Waals gap

    Science.gov (United States)

    Ding, Yi-min; Shi, Jun-jie; Zhang, Min; Zhu, Yao-hui; Wu, Meng; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang

    2018-07-01

    Within the framework of the spin-polarized density-functional theory, we have studied the electronic and magnetic properties of InSe/black-phosphorus (BP) heterostructure doped with 3d transition-metal (TM) atoms from Sc to Zn. The calculated binding energies show that TM-atom doping in the van der Waals (vdW) gap of InSe/BP heterostructure is energetically favorable. Our results indicate that magnetic moments are induced in the Sc-, Ti-, V-, Cr-, Mn- and Co-doped InSe/BP heterostructures due to the existence of non-bonding 3d electrons. The Ni-, Cu- and Zn-doped InSe/BP heterostructures still show nonmagnetic semiconductor characteristics. Furthermore, in the Fe-doped InSe/BP heterostructure, the half-metal property is found and a high spin polarization of 100% at the Fermi level is achieved. The Cr-doped InSe/BP has the largest magnetic moment of 4.9 μB. The Sc-, Ti-, V-, Cr- and Mn-doped InSe/BP heterostructures exhibit antiferromagnetic ground state. Moreover, the Fe- and Co-doped systems display a weak ferromagnetic and paramagnetic coupling, respectively. Our studies demonstrate that the TM doping in the vdW gap of InSe/BP heterostructure is an effective way to modify its electronic and magnetic properties.

  11. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

    Science.gov (United States)

    Santra, Biswajit; Klimes, Jirí; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2013-10-21

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

  12. Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study.

    Science.gov (United States)

    Rubio-Pereda, Pamela; Cocoletzi, Gregorio H

    2017-02-01

    First-principle calculations are performed to investigate the interaction between clean black phosphorene and the CrO 3 molecule which is known to be a powerful oxidizer and a suspected carcinogen. Van der Waals forces are included in all calculations through empirical corrections. Energetics studies are first done to determine the structural stability. Then charge density, Löwdin population analysis and electronic states are evaluated. Results show that the CrO 3 molecule, with an acceptor electron character, is chemisorbed on the phosphorene surface inducing minimal geometrical distortions, however, after adsorption, a partial charge gradient is produced between the P atoms located at the phosphorene upper and lower planes. Furthermore, variations on the CrO 3 concentration causes different interaction strengths. At high concentrations of adsorbed CrO 3 molecules, the interaction with the surface becomes stronger due to an increased steric effect between neighboring molecules. Nevertheless, this effect along with the geometrical distortions produced on the phosphorene structure, due to the large number of molecules adsorbed, leads to a decrement on the adsorption energy. It is expected that the reported results may render phosphorene as a promising material for application as a gas sensor.

  13. Efficient band structure modulations in two-dimensional MnPSe3/CrSiTe3 van der Waals heterostructures

    Science.gov (United States)

    Pei, Qi; Wang, Xiaocha; Zou, Jijun; Mi, Wenbo

    2018-05-01

    As a research upsurge, van der Waals (vdW) heterostructures give rise to numerous combined merits and novel applications in nanoelectronics fields. Here, we systematically investigate the electronic structure of MnPSe3/CrSiTe3 vdW heterostructures with various stacking patterns. Then, particular attention of this work is paid on the band structure modulations in MnPSe3/CrSiTe3 vdW heterostructures via biaxial strain or electric field. Under a tensile strain, the relative band edge positions of heterostructures transform from type-I (nested) to type-II (staggered). The relocation of conduction band minimum also brings about a transition from indirect to direct band gap. Under a compressive strain, the electronic properties change from semiconducting to metallic. The physical mechanism of strain-dependent band structure may be ascribed to the shifts of the energy bands impelled by different superposition of atomic orbitals. Meanwhile, our calculations manifest that band gap values of MnPSe3/CrSiTe3 heterostructures are insensitive to the electric field. Even so, by applying a suitable intensity of negative electric field, the band alignment transition from type-I to type-II can also be realized. The efficient band structure modulations via external factors endow MnPSe3/CrSiTe3 heterostructures with great potential in novel applications, such as strain sensors, photocatalysis, spintronic and photoelectronic devices.

  14. Origin of n-type conductivity in two-dimensional InSe: In atoms from surface adsorption and van der Waals gap

    Science.gov (United States)

    Wang, Hui; Shi, Jun-jie; Huang, Pu; Ding, Yi-min; Wu, Meng; Cen, Yu-lang; Yu, Tongjun

    2018-04-01

    Recently, two-dimensional (2D) InSe nanosheet becomes a promising material for electronic and optoelectronic nano-devices due to its excellent electron transport, wide bandgap tunability and good metal contact. The inevitable native point defects are essential in determining its characteristics and device performance. Here we investigate the defect formation energy and thermodynamic transition levels for the most important native defects and clarify the physical origin of n-type conductivity in unintentionally doped 2D InSe by using the powerful first-principles calculations. We find that both surface In adatom and Se vacancy are the key defects, and the In adatom, donated 0.65 electrons to the host, causes the n-type conductivity in monolayer InSe under In-rich conditions. For bilayer or few-layer InSe, the In interstitial within the van der Waals gap, transferred 0.68 electrons to InSe, is found to be the most stable donor defect, which dominates the n-type character. Our results are significant for understanding the defect nature of 2D InSe and improving the related nano-device performance.

  15. Non-transferable van der Waals potentials: Insulators at high pressure

    International Nuclear Information System (INIS)

    Maggs, A.C.; Ashcroft, N.W.

    1987-01-01

    For a simple model whose cohesion is dominated by dispersion forces we show that the expansion of the energy in terms of multi-center interactions is ill conditioned at a low density. This density is physically realizable for systems with highly polarizable atoms, and in these circumstances an alternative expression for the internal energy is required. For polarizable systems the requisite densities are readily achievable with the use of modern high pressure capabilities, and have consequences for the interpretation of equation of state data in terms of potential energy functions. 13 refs., 3 figs

  16. Spectroscopic Signatures for Interlayer Coupling in MoS2-WSe2 van der Waals Stacking

    Science.gov (United States)

    2014-09-07

    K. Direct Imaging of Band Profile in Single Layer MoS2 on Graphite: Quasiparticle Energy Gap, Metallic Edge States, and Edge Band Bending. Nano Lett...1403.6455v1. 51. Shi, H.; Pan, H.; Zhang, Y.-W.; Yakobson, B. I. Quasiparticle Band Structures and Optical Properties of Strained Mono- layer MoS2 and WS2...Phys. Rev. B 2013, 87, 155304. 52. Liang, Y.; Huang, S.; Soklaski, R.; Yang, L. Quasiparticle Band-edge Energy and Band Offsets of Monolayer of

  17. Analysis of van der waal equation near the critical point | Boyo ...

    African Journals Online (AJOL)

    We report detailed thermodynamic properties of Na in molten Na-Cs alloys obtained by using the simple theoretical model of Heterocordination. This model has been utilized to determine the free energy of mixing, concentration fluctuations in the long wavelength limit Scc (0), the Warren Crowley short-range order ...

  18. Tunable far infrared laser spectroscopy of Van der Waals molecules in a planar supersonic jet expansion

    International Nuclear Information System (INIS)

    Busarow, K.L.

    1990-12-01

    The gas phase high resolution spectroscopic study of weakly bound clusters can provide the information necessary to develop an intermolecular potential energy surface. This surface can then be used to better understand condensed phases. In this work, a tunable far infrared laser spectrometer is used to study weakly bound dimers produced in the newly developed continuous planar supersonic jet expansion apparatus. The water dimer is an extensively studied hydrogen bonded dimer. It undergoes several tunneling motions which result in splittings and perturbations of the rovibrational energy levels. A review is presented of much of the experimental and theoretical work done on water dimer, including a description of the combined fit of all the high resolution spectroscopic results by Coudert and Hougen. Also included is a discussion of the measurement of the K = 1 lower → K = 2 lower band performed using the tunable far infrared laser/planar jet apparatus. The preliminary results from the study of CH 4 ·H 2 O will also be presented. CH 4 ·H 2 O is unique in that unlike a strongly anisotropic complex, such as the water dimer, the monomer subunits are nearly free internal rotors. Seven bands are observed which have very similar band origins and rotational constants. Two energy level diagrams are proposed which are strongly influenced by earlier ArH 2 O studies. A brief qualitative discussion of the CH 4 ·H 2 O binding energy compared to that of ArH 2 O is also included. 152 refs., 54 figs., 20 tabs

  19. Spectroscopic features of the low-lying electronic states of some sodium-helium and potassium-helium van der Waals systems

    Science.gov (United States)

    Chattopadhyay, Anjan

    2011-08-01

    Configuration interaction studies on MHe and MHe2 (where M = Na, K) systems have revealed several interesting characteristics in the properties of their low-lying electronic states. Binding energy values of the 12Π1/2, 3/2 states in MHe systems are found to be lower than the values of 12Πu (1/2, 3/2) states in the He-M-He systems by a margin of more than 200 cm-1, indicating better exciplex stabilities of the latter systems. Excited states of the other variety of the linear MHe2 (M-He-He) systems are almost repulsive. The characteristic energy barrier of the first excited spin-orbit state of alkali metal-helium systems is found to be only 15 cm-1 in KHe and 19 cm-1 in He-K-He. For the Na*He and K*He exciplexes, predicted radiative lifetime values of 18.5 ns and 29.8 ns, respectively, are in excellent agreement with the experimental values. The red-tail portions of their emission bands are contributed by M*He2 exciplexes with relatively high radiative lifetimes. The repulsive excited state of 2Σ+1/2 (or 2Σ+g,1/2) symmetry in these van der Waals systems is likely to play an important role in the pumping of the blue side of the ns2S1/2 → np2P3/2 transition, which eventually may give rise to the np2P1/2 → ns2S1/2 lasing transition.

  20. Spectroscopic features of the low-lying electronic states of some sodium-helium and potassium-helium van der Waals systems

    Energy Technology Data Exchange (ETDEWEB)

    Chattopadhyay, Anjan, E-mail: anjan@bits-goa.ac.in, E-mail: anjan_chattopadhyay@yahoo.com [Department of Chemistry, Birla Institute of Technology and Science (BITS), Pilani -K.K. Birla Goa Campus, Goa, 403 726 (India)

    2011-08-28

    Configuration interaction studies on MHe and MHe{sub 2} (where M = Na, K) systems have revealed several interesting characteristics in the properties of their low-lying electronic states. Binding energy values of the 1{sup 2}{Pi}{sub 1/2,3/2} states in MHe systems are found to be lower than the values of 1{sup 2}{Pi}{sub u(1/2,3/2)} states in the He-M-He systems by a margin of more than 200 cm{sup -1}, indicating better exciplex stabilities of the latter systems. Excited states of the other variety of the linear MHe{sub 2} (M-He-He) systems are almost repulsive. The characteristic energy barrier of the first excited spin-orbit state of alkali metal-helium systems is found to be only 15 cm{sup -1} in KHe and 19 cm{sup -1} in He-K-He. For the Na*He and K*He exciplexes, predicted radiative lifetime values of 18.5 ns and 29.8 ns, respectively, are in excellent agreement with the experimental values. The red-tail portions of their emission bands are contributed by M*He{sub 2} exciplexes with relatively high radiative lifetimes. The repulsive excited state of {sup 2}{Sigma}{sup +}{sub 1/2} (or {sup 2}{Sigma}{sup +}{sub g,1/2}) symmetry in these van der Waals systems is likely to play an important role in the pumping of the blue side of the ns{sup 2}S{sub 1/2} {yields} np{sup 2}P{sub 3/2} transition, which eventually may give rise to the np{sup 2}P{sub 1/2} {yields} ns{sup 2}S{sub 1/2} lasing transition.

  1. Spectroscopic features of the low-lying electronic states of some sodium-helium and potassium-helium van der Waals systems

    International Nuclear Information System (INIS)

    Chattopadhyay, Anjan

    2011-01-01

    Configuration interaction studies on MHe and MHe 2 (where M = Na, K) systems have revealed several interesting characteristics in the properties of their low-lying electronic states. Binding energy values of the 1 2 Π 1/2,3/2 states in MHe systems are found to be lower than the values of 1 2 Π u(1/2,3/2) states in the He-M-He systems by a margin of more than 200 cm -1 , indicating better exciplex stabilities of the latter systems. Excited states of the other variety of the linear MHe 2 (M-He-He) systems are almost repulsive. The characteristic energy barrier of the first excited spin-orbit state of alkali metal-helium systems is found to be only 15 cm -1 in KHe and 19 cm -1 in He-K-He. For the Na*He and K*He exciplexes, predicted radiative lifetime values of 18.5 ns and 29.8 ns, respectively, are in excellent agreement with the experimental values. The red-tail portions of their emission bands are contributed by M*He 2 exciplexes with relatively high radiative lifetimes. The repulsive excited state of 2 Σ + 1/2 (or 2 Σ + g,1/2 ) symmetry in these van der Waals systems is likely to play an important role in the pumping of the blue side of the ns 2 S 1/2 → np 2 P 3/2 transition, which eventually may give rise to the np 2 P 1/2 → ns 2 S 1/2 lasing transition.

  2. Metal-Free 2D/2D Phosphorene/g-C3 N4 Van der Waals Heterojunction for Highly Enhanced Visible-Light Photocatalytic H2 Production.

    Science.gov (United States)

    Ran, Jingrun; Guo, Weiwei; Wang, Hailong; Zhu, Bicheng; Yu, Jiaguo; Qiao, Shi-Zhang

    2018-04-30

    The generation of green hydrogen (H 2 ) energy using sunlight is of great significance to solve the worldwide energy and environmental issues. Particularly, photocatalytic H 2 production is a highly promising strategy for solar-to-H 2 conversion. Recently, various heterostructured photocatalysts with high efficiency and good stability have been fabricated. Among them, 2D/2D van der Waals (VDW) heterojunctions have received tremendous attention, since this architecture can promote the interfacial charge separation and transfer and provide massive reactive centers. On the other hand, currently, most photocatalysts are composed of metal elements with high cost, limited reserves, and hazardous environmental impact. Hence, the development of metal-free photocatalysts is desirable. Here, a novel 2D/2D VDW heterostructure of metal-free phosphorene/graphitic carbon nitride (g-C 3 N 4 ) is fabricated. The phosphorene/g-C 3 N 4 nanocomposite shows an enhanced visible-light photocatalytic H 2 production activity of 571 µmol h -1 g -1 in 18 v% lactic acid aqueous solution. This improved performance arises from the intimate electronic coupling at the 2D/2D interface, corroborated by the advanced characterizations techniques, e.g., synchrotron-based X-ray absorption near-edge structure, and theoretical calculations. This work not only reports a new metal-free phosphorene/g-C 3 N 4 photocatalyst but also sheds lights on the design and fabrication of 2D/2D VDW heterojunction for applications in catalysis, electronics, and optoelectronics. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-06-10

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  4. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-01-01

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  5. Closed-form approximation and numerical validation of the influence of van der Waals force on electrostatic cantilevers at nano-scale separations

    Energy Technology Data Exchange (ETDEWEB)

    Ramezani, Asghar [School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Alasty, Aria [Center of Excellence in Design, Robotics, and Automation (CEDRA), School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Akbari, Javad [Center of Excellence in Design, Robotics, and Automation (CEDRA), School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of)

    2008-01-09

    In this paper the two-point boundary value problem (BVP) of the cantilever deflection at nano-scale separations subjected to van der Waals and electrostatic forces is investigated using analytical and numerical methods to obtain the instability point of the beam. In the analytical treatment of the BVP, the nonlinear differential equation of the model is transformed into the integral form by using the Green's function of the cantilever beam. Then, closed-form solutions are obtained by assuming an appropriate shape function for the beam deflection to evaluate the integrals. In the numerical method, the BVP is solved with the MATLAB BVP solver, which implements a collocation method for obtaining the solution of the BVP. The large deformation theory is applied in numerical simulations to study the effect of the finite kinematics on the pull-in parameters of cantilevers. The centerline of the beam under the effect of electrostatic and van der Waals forces at small deflections and at the point of instability is obtained numerically. In computing the centerline of the beam, the axial displacement due to the transverse deformation of the beam is taken into account, using the inextensibility condition. The pull-in parameters of the beam are computed analytically and numerically under the effects of electrostatic and/or van der Waals forces. The detachment length and the minimum initial gap of freestanding cantilevers, which are the basic design parameters, are determined. The results of the analytical study are compared with the numerical solutions of the BVP. The proposed methods are validated by the results published in the literature.

  6. Regular approach for generating van der Waals C{sub s} coefficients to arbitrary orders

    Energy Technology Data Exchange (ETDEWEB)

    Ovsiannikov, Vitali D [Department of Physics, Voronezh State University, 394006 Voronezh (Russian Federation); Mitroy, J [Faculty of Technology, Charles Darwin University, Darwin, NT 0909 (Australia)

    2006-01-14

    A completely general formalism is developed to describe the energy E{sup disp} = {sigma}{sub s}C{sub s}/R{sup s} of dispersion interaction between two atoms in spherically symmetric states. Explicit expressions are given up to the tenth order of perturbation theory for the dispersion energy E{sup disp} and dispersion coefficients C{sub s}. The method could, in principle, be used to derive the expressions for any s while including all contributing orders of perturbation theory for asymptotic interaction between two atoms. The theory is applied to the calculation of the complete series up to s = 30 for two hydrogen atoms in their ground state. A pseudo-state series expansion of the two-atom Green function gives rapid convergence of the series for radial matrix elements. The numerical values of C{sub s} are computed up to C{sub 30} to a relative accuracy of 10{sup -7} or better. The dispersion coefficients for the hydrogen-antihydrogen interaction are obtained from the H-H coefficients by simply taking the absolute magnitude of C{sub s}.

  7. Regular approach for generating van der Waals Cs coefficients to arbitrary orders

    International Nuclear Information System (INIS)

    Ovsiannikov, Vitali D; Mitroy, J

    2006-01-01

    A completely general formalism is developed to describe the energy E disp = Σ s C s /R s of dispersion interaction between two atoms in spherically symmetric states. Explicit expressions are given up to the tenth order of perturbation theory for the dispersion energy E disp and dispersion coefficients C s . The method could, in principle, be used to derive the expressions for any s while including all contributing orders of perturbation theory for asymptotic interaction between two atoms. The theory is applied to the calculation of the complete series up to s = 30 for two hydrogen atoms in their ground state. A pseudo-state series expansion of the two-atom Green function gives rapid convergence of the series for radial matrix elements. The numerical values of C s are computed up to C 30 to a relative accuracy of 10 -7 or better. The dispersion coefficients for the hydrogen-antihydrogen interaction are obtained from the H-H coefficients by simply taking the absolute magnitude of C s

  8. Behavior of quasinormal modes and Van der Waals-like phase transition of charged AdS black holes in massive gravity

    Energy Technology Data Exchange (ETDEWEB)

    Zou, De-Cheng; Yue, Ruihong [Yangzhou University, Center for Gravitation and Cosmology, College of Physical Science and Technology, Yangzhou (China); Liu, Yunqi [Huazhong University of Science and Technology, School of Physics, Wuhan (China)

    2017-06-15

    In this work, we utilize the quasinormal modes (QNMs) of a massless scalar perturbation to probe the Van der Waals-like small and large black holes (SBH/LBH) phase transition of charged topological Anti-de Sitter (AdS) black holes in four-dimensional massive gravity. We find that the signature of this SBH/LBH phase transition is detected in the isobaric as well as in the isothermal process. This further supports the idea that the QNMs can be an efficient tool to investigate the thermodynamical phase transition. (orig.)

  9. Effect of temperature and density fluctuations on the spatially heterogeneous dynamics of glass-forming Van der Waals liquids under high pressure.

    Science.gov (United States)

    Koperwas, K; Grzybowski, A; Grzybowska, K; Wojnarowska, Z; Sokolov, A P; Paluch, M

    2013-09-20

    In this Letter, we show how temperature and density fluctuations affect the spatially heterogeneous dynamics at ambient and elevated pressures. By using high-pressure experimental data for van der Waals liquids, we examine contributions of the temperature and density fluctuations to the dynamics heterogeneity. We show that the dynamic heterogeneity decreases significantly with increasing pressure at a constant structural relaxation time (isochronal condition), while the broadening of the relaxation spectrum remains constant. This observation questions the relationship between spectral broadening and dynamic heterogeneity.

  10. Isotopic effects on phonon anharmonicity in layered van der Waals crystals: Isotopically pure hexagonal boron nitride

    Science.gov (United States)

    Cuscó, Ramon; Artús, Luis; Edgar, James H.; Liu, Song; Cassabois, Guillaume; Gil, Bernard

    2018-04-01

    Hexagonal boron nitride (h -BN) is a layered crystal that is attracting a great deal of attention as a promising material for nanophotonic applications. The strong optical anisotropy of this crystal is key to exploit polaritonic modes for manipulating light-matter interactions in 2D materials. h -BN has also great potential for solid-state neutron detection and neutron imaging devices, given the exceptionally high thermal neutron capture cross section of the boron-10 isotope. A good knowledge of phonons in layered crystals is essential for harnessing long-lived phonon-polariton modes for nanophotonic applications and may prove valuable for developing solid-state 10BN neutron detectors with improved device architectures and higher detection efficiencies. Although phonons in graphene and isoelectronic materials with a similar hexagonal layer structure have been studied, the effect of isotopic substitution on the phonons of such lamellar compounds has not been addressed yet. Here we present a Raman scattering study of the in-plane high-energy Raman active mode on isotopically enriched single-crystal h -BN. Phonon frequency and lifetime are measured in the 80-600-K temperature range for 10B-enriched, 11B-enriched, and natural composition high quality crystals. Their temperature dependence is explained in the light of perturbation theory calculations of the phonon self-energy. The effects of crystal anisotropy, isotopic disorder, and anharmonic phonon-decay channels are investigated in detail. The isotopic-induced changes in the phonon density of states are shown to enhance three-phonon anharmonic decay channels in 10B-enriched crystals, opening the possibility of isotope tuning of the anharmonic phonon decay processes.

  11. Thermally activated vapor bubble nucleation: The Landau-Lifshitz-Van der Waals approach

    Science.gov (United States)

    Gallo, Mirko; Magaletti, Francesco; Casciola, Carlo Massimo

    2018-05-01

    Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at an atomistic level of detail. In this work a powerful approach, based on a continuum diffuse interface modeling of the two-phase fluid embedded with thermal fluctuations (fluctuating hydrodynamics), is exploited to study the nucleation process in homogeneous conditions, evaluating the bubble nucleation rates and following the long-term dynamics of the metastable system, up to the bubble coalescence and expansion stages. In comparison with more classical approaches, this methodology allows us on the one hand to deal with much larger systems observed for a much longer time than possible with even the most advanced atomistic models. On the other, it extends continuum formulations to thermally activated processes, impossible to deal with in a purely determinist setting.

  12. Light-Triggered Ternary Device and Inverter Based on Heterojunction of van der Waals Materials.

    Science.gov (United States)

    Shim, Jaewoo; Jo, Seo-Hyeon; Kim, Minwoo; Song, Young Jae; Kim, Jeehwan; Park, Jin-Hong

    2017-06-27

    Multivalued logic (MVL) devices/circuits have received considerable attention because the binary logic used in current Si complementary metal-oxide-semiconductor (CMOS) technology cannot handle the predicted information throughputs and energy demands of the future. To realize MVL, the conventional transistor platform needs to be redesigned to have two or more distinctive threshold voltages (V TH s). Here, we report a finding: the photoinduced drain current in graphene/WSe 2 heterojunction transistors unusually decreases with increasing gate voltage under illumination, which we refer to as the light-induced negative differential transconductance (L-NDT) phenomenon. We also prove that such L-NDT phenomenon in specific bias ranges originates from a variable potential barrier at a graphene/WSe 2 junction due to a gate-controllable graphene electrode. This finding allows us to conceive graphene/WSe 2 -based MVL logic circuits by using the I D -V G characteristics with two distinctive V TH s. Based on this finding, we further demonstrate a light-triggered ternary inverter circuit with three stable logical states (ΔV out of each state <0.05 V). Our study offers the pathway to substantialize MVL systems.

  13. A theoretical study on electronic predissociation in the NeBr2 van der Waals molecule

    International Nuclear Information System (INIS)

    Hernández-Lamoneda, Ramón; Sanz-Sanz, Cristina; Roncero, Octavio; Pio, Jordan M.; Taylor, Molly A.; Janda, Kenneth C.

    2012-01-01

    Graphical abstract: What is the chance that the Rg atom induces electronic coupling before it is ejected by vibrational predissociation? How does the competition depend on the initial vibrational level? Ab initio curve couplings are used in a wave packet calculation to successfully simulate experimental results. Highlights: ► We perform ab initio calculations of NeBr 2 PES’s in valence excited states. ► The ab initio PES’s and couplings are used in subsequent WP calculations. ► These WP calculations model the competition between EP and VP. ► The WP results using the ab initio data agree well with experimental results. - Abstract: We present the first comprehensive ab initio study of the Ne–Br 2 potential energy surfaces and the non-adiabatic couplings between the valence excited electronic states. These ab initio results are used to obtain 3-D approximate potentials for each electronic state, and these potentials are used in a wave packet calculation of the competing electronic predissociation and vibrational predissociation dynamics. The results of this calculation are in excellent agreement with both experimental results and a previous empirical fit to the experiments. The calculations allow us to observe not only the competition between vibrational and electronic dynamics for the dimer, but also the competition between two different electronic channels. Coupling to the 2 g state dominates for the levels studied here, but coupling to the C state is progressively more important for low vibrational levels, and may dominate at levels below which the current results pertain. The ability of ab initio surfaces and couplings to so accurately reproduce experimental data raises the hope of a complete understanding of the VP and EP dynamics for other Rg-halogen dimers. Success in the case presented here is largely due to the fact that the VP dynamics for the vibrational levels in this study are in the simple, direct regime. Understanding the simple case so

  14. Modulation of interfacial electronic properties in PbI{sub 2} and BN van der Waals heterobilayer via external electric field

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Yaqiang [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); Niu, Mengmeng [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); Dai, Xianqi, E-mail: xqdai@htu.cn [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Li, Wei [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); Wang, Xiaolong [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); State Key Laboratory of Information Photonics and Optical Communication, Beijing University Posts and Telecommunications, Beijing 100876 (China); Zhao, Mingyu; Wang, Tianxing [College of Physics and Materials Science, Henan Normal University, Xinxiang 453007 (China); Tang, Yanan [School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China)

    2017-07-31

    Highlights: • An atomically type-II heterobilayer which is suitable for optoelectronics and solar cell with wide bandgap was formed. • The charge redistribution is mainly on the surface and the amount of electrons depends on the strength of E{sub field}. • The bandgaps varying with E{sub field} can be divided into three ranges indicating different E{sub field}-sensitive which may possess potential in sensor. • Increasing the E{sub field} upon 0.07 V/Å, the band alignment converts from type-II to type-I heterojunction. - Abstract: The interfacial electronic properties of PbI{sub 2} and BN van der Waals (vdW) heterobilayer are explored by using density functional theory (DFT) method. An intrinsic type-II heterostructure with a wide bandgap is demonstrated. The spatial separation of the lowest energy electron-hole pairs can be actualised and make PbI{sub 2}/BN heterostructure as a good candidate for applications in optoelectronics and solar cell. A simulation of E{sub field} is actualized to modify its electronic properties. Band alignment converts from type-II to type-I heterostructure separated by a forward voltage with the value of about 0.07 V/Å. Three regions implying different E{sub field}-sensitive properties are obtained from the variations of bandgap with E{sub field}. The charge redistribution with an E{sub field} is mainly on the surface of PbI{sub 2} and BN layers as well as the amount of electrons depends on the strength of E{sub field}. In addition, the PbI{sub 2}/BN heterobilayer exhibits more outstanding optical conductivity capability. Our results could bring forward a new perspective on sensor and shed light on the design of novel nano- and optoelectronics based on the PbI{sub 2}/BN vdW heterostructure.

  15. Investigation of the range of validity of the pairwise summation method applied to the calculation of the surface roughness correction to the van der Waals force

    Science.gov (United States)

    Gusso, André; Burnham, Nancy A.

    2016-09-01

    It has long been recognized that stochastic surface roughness can considerably change the van der Waals (vdW) force between interacting surfaces and particles. However, few analytical expressions for the vdW force between rough surfaces have been presented in the literature. Because they have been derived using perturbative methods or the proximity force approximation the expressions are valid when the roughness correction is small and for a limited range of roughness parameters and surface separation. In this work, a nonperturbative approach, the effective density method (EDM) is proposed to circumvent some of these limitations. The method simplifies the calculations of the roughness correction based on pairwise summation (PWS), and allows us to derive simple expressions for the vdW force and energy between two semispaces covered with stochastic rough surfaces. Because the range of applicability of PWS and, therefore, of our results, are not known a priori, we compare the predictions based on the EDM with those based on the multilayer effective medium model, whose range of validity can be defined more properly and which is valid when the roughness correction is comparatively large. We conclude that the PWS can be used for roughness characterized by a correlation length of the order of its rms amplitude, when this amplitude is of the order of or smaller than a few nanometers, and only for typically insulating materials such as silicon dioxide, silicon nitride, diamond, and certain glasses, polymers and ceramics. The results are relevant for the correct modeling of systems where the vdW force can play a significant role such as micro and nanodevices, for the calculation of the tip-sample force in atomic force microscopy, and in problems involving adhesion.

  16. Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes.

    Science.gov (United States)

    Hapka, Michał; Żuchowski, Piotr S; Szczęśniak, Małgorzata M; Chałasiński, Grzegorz

    2012-10-28

    Two open-shell formulations of the symmetry-adapted perturbation theory are presented. They are based on the spin-unrestricted Kohn-Sham (SAPT(UKS)) and unrestricted Hartree-Fock (SAPT(UHF)) descriptions of the monomers, respectively. The key reason behind development of SAPT(UKS) is that it is more compatible with density functional theory (DFT) compared to the previous formulation of open-shell SAPT based on spin-restricted Kohn-Sham method of Żuchowski et al. [J. Chem. Phys. 129, 084101 (2008)]. The performance of SAPT(UKS) and SAPT(UHF) is tested for the following open-shell van der Waals complexes: He···NH, H(2)O···HO(2), He···OH, Ar···OH, Ar···NO. The results show an excellent agreement between SAPT(UKS) and SAPT(ROKS). Furthermore, for the first time SAPT based on DFT is shown to be suitable for the treatment of interactions involving Π-state radicals (He···OH, Ar···OH, Ar···NO). In the interactions of transition metal dimers ((3)Σ(u)(+))Au(2) and ((13)Σ(g)(+))Cr(2) we show that SAPT is incompatible with the use of effective core potentials. The interaction energies of both systems expressed instead as supermolecular UHF interaction plus dispersion from SAPT(UKS) result in reasonably accurate potential curves.

  17. Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

    Science.gov (United States)

    Koda, Daniel S.; Bechstedt, Friedhelm; Marques, Marcelo; Teles, Lara K.

    2018-04-01

    Van der Waals (vdW) heterostructures are promising candidates for building blocks in novel electronic and optoelectronic devices with tailored properties, since their electronic action is dominated by the band alignments upon their contact. In this work, we analyze 10 vdW heterobilayers based on tin dichalcogenides by first-principles calculations. Structural studies show that all systems are stable, and that commensurability leads to smaller interlayer distances. Using hybrid functional calculations, we derive electronic properties and band alignments for all the heterosystems and isolated two-dimensional (2D) crystals. Natural band offsets are derived from calculated electron affinities and ionization energies of 11 freestanding 2D crystals. They are compared with band alignments in true heterojunctions, using a quantum mechanical criterion, and available experimental data. For the hBN/SnSe 2 system, we show that hBN suffers an increase in band gap, while leaving almost unchanged the electronic properties of SnSe2. Similarly, MX2 (M = Mo, W; X = S, Se) over SnX2 preserve the natural discontinuities from each side of the heterobilayer. Significant charge transfer occurs in junctions with graphene, which becomes p-doped and forms an Ohmic contact with SnX2. Zirconium and hafnium dichalcogenides display stronger interlayer interactions, leading to larger shifts in band alignments with tin dichalcogenides. Significant orbital overlap is found, which creates zero conduction band offset systems. The validity of the Anderson electron affinity rule is discussed. Failures of this model are traced back to interlayer interaction, band hybridization, and quantum dipoles. The systematic work sheds light on interfacial engineering for future vdW electronic and optoelectronic devices.

  18. Tip-Enhanced Nano-Spectroscopy, Imaging, and Control: From Single Molecules to van der Waals Materials

    Science.gov (United States)

    Park, Kyoung-Duck

    near-field probe. We reveal nanoscale correlations between surface biomolecules and intracellular organelle structures through near-field imaging of the spatial distribution of EGFRs on the membrane of A431 cancer cells. In addition, to understand modified spontaneous emission properties of single quantum dots coupled strongly with localized plasmon, we perform tip-enhanced photoluminescence (TEPL) spectroscopy of the single CdSe/ZnS quantum dots on gold film. We probe and control nanoscale processes in van der Waals two-dimensional (2D) materials. To understand lattice and electronic structure as well as elastic and phonon scattering properties of grain boundaries (GBs) in large-area graphene, we perform TERS imaging. Through correlated analysis of multispectral TERS images with corresponding topography and near-field scattering image, we reveal bilayer structure of GBs in the form of twisted stacking. In addition, we determine the misorientation angles of the bilayer GBs from a detailed quantitative investigation of the Raman modes. In addition, we present a new hybrid nano-optomechanical tip-enhanced spectroscopy and imaging approach combining TERS, TEPL, and atomic force local strain manipulation to probe the heterogeneous PL responses at nanoscale defects and control the local bandgap in transition metal dichalcogenide (TMD) monolayer. We further extend this approach to probe and control the radiative emission of dark excitons and localized excitons. Based on nano-tip enhanced spectroscopy with 600,000-fold PL enhancement induced by the plasmonic Purcell effect and few-fs radiative dynamics of the optical antenna tip, we can directly probe and actively modulate the dark exciton and localized exciton emissions in time ( ms) and space (<15 nm) at room temperature. Lastly, to extend the range of tip-enhanced microscopy applications to nano-crystallography and nonlinear optics, we present a generalizable approach controlling the excitation polarizability for both in

  19. Van der Waals epitaxial growth and optoelectronics of large-scale WSe2/SnS2 vertical bilayer p-n junctions.

    Science.gov (United States)

    Yang, Tiefeng; Zheng, Biyuan; Wang, Zhen; Xu, Tao; Pan, Chen; Zou, Juan; Zhang, Xuehong; Qi, Zhaoyang; Liu, Hongjun; Feng, Yexin; Hu, Weida; Miao, Feng; Sun, Litao; Duan, Xiangfeng; Pan, Anlian

    2017-12-04

    High-quality two-dimensional atomic layered p-n heterostructures are essential for high-performance integrated optoelectronics. The studies to date have been largely limited to exfoliated and restacked flakes, and the controlled growth of such heterostructures remains a significant challenge. Here we report the direct van der Waals epitaxial growth of large-scale WSe 2 /SnS 2 vertical bilayer p-n junctions on SiO 2 /Si substrates, with the lateral sizes reaching up to millimeter scale. Multi-electrode field-effect transistors have been integrated on a single heterostructure bilayer. Electrical transport measurements indicate that the field-effect transistors of the junction show an ultra-low off-state leakage current of 10 -14 A and a highest on-off ratio of up to 10 7 . Optoelectronic characterizations show prominent photoresponse, with a fast response time of 500 μs, faster than all the directly grown vertical 2D heterostructures. The direct growth of high-quality van der Waals junctions marks an important step toward high-performance integrated optoelectronic devices and systems.

  20. Many-body study of van der Waals interaction involving lithium and rare-gas atoms and its contribution to hyperfine shifts

    International Nuclear Information System (INIS)

    Rao, B.K.; Das, T.P.

    1982-01-01

    Using linked cluster many-body perturbation theory, the frequency-dependent dipole polarizabilities a(ω) has been calculated for the lithium atom. The value of a(ω) at the static limit (169.04 a 0 3 ) matches well with other available theoretical values and experimental results. These values have been used to calculate the van der Waals constants for interactions of lithium, helium and neon atoms. The values of the van der Waals constants for dipole-dipole interaction in atomic units are -22.9, -44.8, -1465.8, 184950.0, 2011.8, 3896.5, 30.3, 59.0 and 115.1 for Li-He, Li-Ne, Li-Li, Li-Li-Li, Li-Li-He, Li-Li-Ne, Li-He-He, Li-He-Ne and Li-Ne-Ne interactions respectively. Obtaining the suitable response functions for lithium and helium atoms, the long range contribution to Δa(r)/a 0 in the study of fractional frequency shift in hyperfine pressure and temperature shift measurements is obtained as -541 atomic units. (author)

  1. Ultrafast Exciton Dissociation and Long-Lived Charge Separation in a Photovoltaic Pentacene-MoS2 van der Waals Heterojunction.

    Science.gov (United States)

    Bettis Homan, Stephanie; Sangwan, Vinod K; Balla, Itamar; Bergeron, Hadallia; Weiss, Emily A; Hersam, Mark C

    2017-01-11

    van der Waals heterojunctions between two-dimensional (2D) layered materials and nanomaterials of different dimensions present unique opportunities for gate-tunable optoelectronic devices. Mixed-dimensional p-n heterojunction diodes, such as p-type pentacene (0D) and n-type monolayer MoS 2 (2D), are especially interesting for photovoltaic applications where the absorption cross-section and charge transfer processes can be tailored by rational selection from the vast library of organic molecules and 2D materials. Here, we study the kinetics of excited carriers in pentacene-MoS 2 p-n type-II heterojunctions by transient absorption spectroscopy. These measurements show that the dissociation of MoS 2 excitons occurs by hole transfer to pentacene on the time scale of 6.7 ps. In addition, the charge-separated state lives for 5.1 ns, up to an order of magnitude longer than the recombination lifetimes from previously reported 2D material heterojunctions. By studying the fractional amplitudes of the MoS 2 decay processes, the hole transfer yield from MoS 2 to pentacene is found to be ∼50%, with the remaining holes undergoing trapping due to surface defects. Overall, the ultrafast charge transfer and long-lived charge-separated state in pentacene-MoS 2 p-n heterojunctions suggest significant promise for mixed-dimensional van der Waals heterostructures in photovoltaics, photodetectors, and related optoelectronic technologies.

  2. Influence of the van der Waals interaction in the dissociation dynamics of N{sub 2} on W(110) from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Martin-Gondre, L. [Institut UTINAM-CNRS UMR 6213, Université de Franche-Comté, 16 Route de Gray, 25030 Besançon Cedex (France); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Díez Muiño, R.; Alducin, M. [Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain)

    2015-02-21

    Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N{sub 2} on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys. Rev. B 59, 7413 (1999)] exchange-correlation functionals were unable to fully describe the dependence of the initial sticking coefficient on the molecular beam incidence conditions as found in experiments. N{sub 2} dissociation on W(110) was shown to be very sensitive not only to short molecule-surface distances but also to large distances where the vdW interaction, not included in semilocal-DFT, should dominate. In this work, we perform a systematic study on the dissociative adsorption using a selection of existing non-local functionals that include the vdW interaction (vdW-functionals). Clearly, the inclusion of the non-local correlation term contributes in all cases to correct the unrealistic energy barriers that were identified in the RPBE at large molecule-surface distances. Among the tested vdW-functionals, the original vdW-DF by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and the ulterior vdW-DF2 give also an adequate description of the N{sub 2} adsorption energy and energy barrier at the transition state, i.e., of the properties that are commonly used to verify the quality of any exchange-correlation functional. However, the results of our AIMD calculations, which are performed at different incidence conditions and hence extensively probe the multi-configurational potential energy surface of the system, do not seem as satisfactory as the preliminary static analysis suggested. When comparing the obtained dissociation probabilities with existing experimental data, none of the used vdW-functionals seems to provide altogether an adequate description of the N{sub 2}/W(110) interaction at

  3. Generalized closed form solutions for feasible dimension limit and pull-in characteristics of nanocantilever under the Influences of van der Waals and Casimir forces

    Science.gov (United States)

    Mukherjee, Banibrata; Sen, Siddhartha

    2018-04-01

    This paper presents generalized closed form expressions for determining the dimension limit for the basic design parameters as well as the pull-in characteristics of a nanocantilever beam under the influences of van der Waals and Casimir forces. The coupled nonlinear electromechanical problem of electrostatic nanocantilever is formulated in nondimensional form with Galerkin’s approximation considering the effects of these intermolecular forces and fringe field. The resulting integrals and higher order polynomials are solved numerically to derive the closed form expressions for maximum permissible detachment length, minimum feasible gap spacing and critical pull-in limit. The derived expressions are compared and validated as well with several reported literature showing reasonable agreement. The major advantages of the proposed closed form expressions are that, they do not contain any complex mathematical term or operation unlike in reported literature and thus they will serve as convenient tools for the NEMS community in successful design of various electrostatically actuated nanosystems.

  4. Improved structural and electrical properties in native Sb2Te3/GexSb2Te3+x van der Waals superlattices due to intermixing mitigation

    Directory of Open Access Journals (Sweden)

    Stefano Cecchi

    2017-02-01

    Full Text Available Superlattices made of Sb2Te3/GeTe phase change materials have demonstrated outstanding performance with respect to GeSbTe alloys in memory applications. Recently, epitaxial Sb2Te3/GeTe superlattices were found to feature GexSb2Te3+x blocks as a result of intermixing between constituting layers. Here we present the epitaxy and characterization of Sb2Te3/GexSb2Te3+x van der Waals superlattices, where GexSb2Te3+x was intentionally fabricated. X-ray diffraction, Raman spectroscopy, scanning transmission electron microscopy, and lateral electrical transport data are reported. The intrinsic 2D nature of both sublayers is found to mitigate the intermixing in the structures, significantly improving the interface sharpness and ultimately the superlattice structural and electrical properties.

  5. Enhanced photocatalytic hydrogen evolution from in situ formation of few-layered MoS2/CdS nanosheet-based van der Waals heterostructures.

    Science.gov (United States)

    Iqbal, Shahid; Pan, Ziwei; Zhou, Kebin

    2017-05-25

    Here we report for the first time that the H 2 bubbles generated by photocatalytic water splitting are effective in the layer-by-layer exfoliation of MoS 2 nanocrystals (NCs) into few layers. The as-obtained few layers can be in situ assembled with CdS nanosheets (NSs) into van der Waals heterostructures (vdWHs) of few-layered MoS 2 /CdS NSs which, in turn, are effective in charge separation and transfer, leading to enhanced photocatalytic H 2 production activity. The few-layered MoS 2 /CdS vdWHs exhibited a H 2 evolution rate of 140 mmol g (CdS) -1 h -1 and achieved an apparent quantum yield of 66% at 420 nm.

  6. Dynamic polarizabilities and Van der Waals coefficients for alkali atoms Li, Na and alkali dimer molecules Li2, Na2 and NaLi

    Science.gov (United States)

    Mérawa, M.; Dargelos, A.

    1998-07-01

    The present paper gives an account of investigations of the polarizability of the alkali atoms Li, Na, diatomics homonuclear and heteronuclear Li2, Na2 and NaLi at SCF (Self Consistent Field) level of approximation and at correlated level, using a time Time-Dependent Gauge Invariant method (TDGI). Our static polarizability values agree with the best experimental and theoretical determinations. The Van der Waals C6 coefficients for the atom-atom, atom-dimer and dimer-dimer interactions have been evaluated. Les polarisabilités des atomes alcalins Li, Na, et des molécules diatomiques homonucléaires et hétéronucléaire Li2, Na2 et NaLi, ont été calculées au niveau SCF (Self Consistent Field) et au niveau corrélé à partir d'une méthode invariante de jauge dépendante du temps(TDGI). Nos valeurs des polarisabilités statiques sont en accord avec les meilleurs déterminations expérimentales et théoriques. Les coefficients C6 de Van de Waals pour les interactions atome-atome, atome-dimère et dimère-dimère ont également été évalués.

  7. Printable Transfer-Free and Wafer-Size MoS2/Graphene van der Waals Heterostructures for High-Performance Photodetection.

    Science.gov (United States)

    Liu, Qingfeng; Cook, Brent; Gong, Maogang; Gong, Youpin; Ewing, Dan; Casper, Matthew; Stramel, Alex; Wu, Judy

    2017-04-12

    Two-dimensional (2D) MoS 2 /graphene van der Waals heterostructures integrate the superior light-solid interaction in MoS 2 and charge mobility in graphene for high-performance optoelectronic devices. Key to the device performance lies in a clean MoS 2 /graphene interface to facilitate efficient transfer of photogenerated charges. Here, we report a printable and transfer-free process for fabrication of wafer-size MoS 2 /graphene van der Waals heterostructures obtained using a metal-free-grown graphene, followed by low-temperature growth of MoS 2 from the printed thin film of ammonium thiomolybdate on graphene. The photodetectors based on the transfer-free MoS 2 /graphene heterostructures exhibit extraordinary short photoresponse rise/decay times of 20/30 ms, which are significantly faster than those of the previously reported MoS 2 /transferred-graphene photodetectors (0.28-1.5 s). In addition, a high photoresponsivity of up to 835 mA/W was observed in the visible spectrum on such transfer-free MoS 2 /graphene heterostructures, which is much higher than that of the reported photodetectors based on the exfoliated layered MoS 2 (0.42 mA/W), the graphene (6.1 mA/W), and transfer-free MoS 2 /graphene/SiC heterostructures (∼40 mA/W). The enhanced performance is attributed to the clean interface on the transfer-free MoS 2 /graphene heterostructures. This printable and transfer-free process paves the way for large-scale commercial applications of the emerging 2D heterostructures in optoelectronics and sensors.

  8. Energy indicators; Energiekennzahlen in der Industrie

    Energy Technology Data Exchange (ETDEWEB)

    Mauch, W. [Technische Univ. Muenchen (Germany); Forschungsstelle fuer Energiewirtschaft (FfE), Muenchen (Germany); Layer, G. [Forschungsstelle fuer Energiewirtschaft (FfE), Muenchen (Germany); Schneider, J. [Ogreb-Institut fuer Kraftwerke, Cottbus (Germany). Abt. Prozessforschung und Energetik; Ministerium fuer Umwelt, Naturschutz, Energie und Reaktorsicherheit, Berlin (Germany); Bundeswirtschaftsministerium, Bonn (Germany). Energieabteilung

    2004-07-01

    Indicators of the energy requirements of industrial plants, production processes and products provide criteria for evaluating resource consumption, emissions and saving potential. Energy indicators are used as base data for energy concepts and holistic energy balances in the framework of the exchange of information on best available techniques. The following contribution describes a methodology for the determination of energy indicators for industrial production plants. On this basis, it then analyses a number of example processes, i.e. manufacture of mineral chips and asphalt, provision of compressed air, and flue gas dedusting. (orig.) [German] Kennzahlen ueber den Energiebedarf von industriellen Anlagen, Herstellungsverfahren und Erzeugnissen liefern Kriterien zur Beurteilung des Ressourcenaufwands, der Emissionen und Einsparpotenziale. Als Basisdaten fuer Energiekonzepte und ganzheitliche Bilanzierungen eingesetzt dienen Energiekennzahlen dem Informationsaustausch ueber die besten verfuegbaren Techniken. Nachfolgend wird die methodische Vorgehensweise zur Ermittlung von Kennzahlen fuer industrielle Produktionsanlagen beschrieben. Auf dieser Basis werden beispielhaft die Mineralsplitter- und Asphaltherstellung sowie die Druckluftbereitstellung und -entstaubung analysiert. (orig.)

  9. Isotope separation by photodissociation of Van der Wall's molecules

    International Nuclear Information System (INIS)

    Lee, Y.T.

    1977-01-01

    A method of separating isotopes based on the dissociation of a Van der Waal's complex is described. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam

  10. Supramolecular liquid crystalline π-conjugates: the role of aromatic π-stacking and van der Waals forces on the molecular self-assembly of oligophenylenevinylenes.

    Science.gov (United States)

    Goel, Mahima; Jayakannan, M

    2010-10-07

    Here, we report a unique design strategy to trace the role of aromatic π-stacking and van der Waals interactions on the molecular self-organization of π-conjugated building blocks in a single system. A new series of bulky oligophenylenevinylenes (OPVs) bearing a tricyclodecanemethylene (TCD) unit in the aromatic π-core with flexible long methylene chains (n = 0-12 and 16) in the longitudinal position were designed and synthesized. The OPVs were found to be liquid crystalline, and their enthalpies of phase transitions (also entropies) showed odd-even oscillation with respect to the number of carbon atoms in alkyl chains. OPVs with an even number of methylene units in the side chains showed higher enthalpies with respect to their highly packed solid structures compared to odd-numbered ones. Polarized light microscopic analysis confirmed the formation of cholesteric liquid crystalline (LC) phases of fan shaped textures with focal conics in OPVs with 5 ≤ n ≤ 9. OPVs with longer alkyl chains (OPV-10 to OPV-12) produced a birefringence pattern consisting of dark and bright ring-banded suprastructures. The melting temperature followed a sigmoidal trend, indicating the transformation of molecular self-organization in OPVs from solid to ring-banded suprastructures via cholesteric LC intermediates. At longer alkyl chain lengths, the van der Waals interactions among the alkyl chains became predominant and translated the mesogenic effect across the lamellae; as a consequence, the lamellae underwent twisted self-organization along the radial growth direction of the spherulites to produce bright and dark bands. Scanning electron microscope (SEM) analysis of cholesteric LC and ring-banded textures strongly supported the existence of twisted lamellae in the OPVs with ring-banded textures. Variable temperature X-ray diffraction analysis confirmed the reversibility of the molecular self-organization in the solid state and also showed the existence of the higher ordered

  11. Photochemistry of xenon-halogen Van der Waals complexes (X2 = Cl2, Br2, I2): evidence for the intermediate states in the (Xe-X2)*→ XeX* + X reaction

    International Nuclear Information System (INIS)

    Boivineau, Michel

    1987-01-01

    This research thesis addresses the reactivity of excited states of xenon-halogen Van der Waals complexes (Cl 2 , Br 2 , I 2 ) submitted to a multi-photonic excitation. The objective of this study is, by means of a specific experimental approach, to highlight the R*+ X 2 *- to better understand the reaction mechanism, and to study the reactivity of rare gas/halogen systems depending on the halogen nature. After having reported a bibliographical study on each studied system, the author describes the experimental system, reports and discusses experimental results obtained on the different complex systems (chlorine-, bromine- or iodine-based). He finally comments a possible and original application of these works in the development of an excimer laser with a new active medium (the rare gas/halogen Van der Waals complex) which would allow a continuous operation and an easy discharge production [fr

  12. Free volume from positron lifetime and pressure-volume-temperature experiments in relation to structural relaxation of van der Waals molecular glass-forming liquids.

    Science.gov (United States)

    Dlubek, G; Shaikh, M Q; Rätzke, K; Paluch, M; Faupel, F

    2010-06-16

    Positron annihilation lifetime spectroscopy (PALS) is employed to characterize the temperature dependence of the free volume in two van der Waals liquids: 1, 1'-bis(p-methoxyphenyl)cyclohexane (BMPC) and 1, 1'-di(4-methoxy-5-methylphenyl)cyclohexane (BMMPC). From the PALS spectra analysed with the routine LifeTime9.0, the size (volume) distribution of local free volumes (subnanometer size holes), its mean, [v(h)], and mean dispersion, σ(h), were calculated. A comparison with the macroscopic volume from pressure-volume-temperature (PV T) experiments delivered the hole density and the specific hole free volume and a complete characterization of the free volume microstructure in that sense. These data are used in correlation with structural (α) relaxation data from broad-band dielectric spectroscopy (BDS) in terms of the Cohen-Grest and Cohen-Turnbull free volume models. An extension of the latter model allows us to quantify deviations between experiments and theory and an attempt to systematize these in terms of T(g) or of the fragility. The experimental data for several fragile and less fragile glass formers are involved in the final discussion. It was concluded that, for large differences in the fragility of different glass formers, the positron lifetime mirrors clearly the different character of these materials. For small differences in the fragility, additional properties like the character of bonds and chemical structure of the material may affect size, distribution and thermal behaviour of the free volume.

  13. Gate-tunable diode-like current rectification and ambipolar transport in multilayer van der Waals ReSe2/WS2 p-n heterojunctions.

    Science.gov (United States)

    Wang, Cong; Yang, Shengxue; Xiong, Wenqi; Xia, Congxin; Cai, Hui; Chen, Bin; Wang, Xiaoting; Zhang, Xinzheng; Wei, Zhongming; Tongay, Sefaattin; Li, Jingbo; Liu, Qian

    2016-10-12

    Vertically stacked van der Waals (vdW) heterojunctions of two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a great deal of attention due to their fascinating properties. In this work, we report two important gate-tunable phenomena in new artificial vdW p-n heterojunctions created by vertically stacking p-type multilayer ReSe 2 and n-type multilayer WS 2 : (1) well-defined strong gate-tunable diode-like current rectification across the p-n interface is observed, and the tunability of the electronic processes is attributed to the tunneling-assisted interlayer recombination induced by majority carriers across the vdW interface; (2) the distinct ambipolar behavior under gate voltage modulation both at forward and reverse bias voltages is found in the vdW ReSe 2 /WS 2 heterojunction transistors and a corresponding transport model is proposed for the tunable polarity behaviors. The findings may provide some new opportunities for building nanoscale electronic and optoelectronic devices.

  14. Centimeter Scale Patterned Growth of Vertically Stacked Few Layer Only 2D MoS2/WS2 van der Waals Heterostructure.

    Science.gov (United States)

    Choudhary, Nitin; Park, Juhong; Hwang, Jun Yeon; Chung, Hee-Suk; Dumas, Kenneth H; Khondaker, Saiful I; Choi, Wonbong; Jung, Yeonwoong

    2016-05-05

    Two-dimensional (2D) van der Waal (vdW) heterostructures composed of vertically-stacked multiple transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) and tungsten disulfide (WS2) are envisioned to present unprecedented materials properties unobtainable from any other material systems. Conventional fabrications of these hybrid materials have relied on the low-yield manual exfoliation and stacking of individual 2D TMD layers, which remain impractical for scaled-up applications. Attempts to chemically synthesize these materials have been recently pursued, which are presently limited to randomly and scarcely grown 2D layers with uncontrolled layer numbers on very small areas. Here, we report the chemical vapor deposition (CVD) growth of large-area (>2 cm(2)) patterned 2D vdW heterostructures composed of few layer, vertically-stacked MoS2 and WS2. Detailed structural characterizations by Raman spectroscopy and high-resolution/scanning transmission electron microscopy (HRTEM/STEM) directly evidence the structural integrity of two distinct 2D TMD layers with atomically sharp vdW heterointerfaces. Electrical transport measurements of these materials reveal diode-like behavior with clear current rectification, further confirming the formation of high-quality heterointerfaces. The intrinsic scalability and controllability of the CVD method presented in this study opens up a wide range of opportunities for emerging applications based on the unconventional functionalities of these uniquely structured materials.

  15. Br...Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes.

    Science.gov (United States)

    Suarez, Sebastián A; Muller, Federico; Gutiérrez Suburu, Matías E; Fonrouge, Ana; Baggio, Ricardo F; Cukiernik, Fabio D

    2016-10-01

    The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br 2 C 6 H 2 (OC n H 2n + 1 ) 2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography. Comparison along the series, including the previously reported n = 10 and n = 16 derivatives, shows a clear metric trend (b and c essentially fixed along the series and a growing linearly with n), in spite of some subtle differences in space groups and/or packing modes. A uniform packing pattern for the aliphatic chains has been found for the n = 12 to 18 homologues, which slightly differs from that of the n = 10 derivative. The crystalline structures of all the higher homologues (n = 10-18) seem to arise from van der Waals interchain interactions and, to a lesser extent, type II Br...Br interactions. The dominant role of interchain interactions provides direct structural support for the usual interpretation of melting point trends like that found along this series. Atoms in Molecules (AIM) analysis allows a comparison of the relative magnitude of the interchain and Br...Br interactions, an analysis validated by the measured melting enthalpies.

  16. Charge Transfer Effects in Naturally Occurring van der Waals Heterostructures (PbSe )1.16(TiSe2 )m (m =1 , 2)

    Science.gov (United States)

    Yao, Q.; Shen, D. W.; Wen, C. H. P.; Hua, C. Q.; Zhang, L. Q.; Wang, N. Z.; Niu, X. H.; Chen, Q. Y.; Dudin, P.; Lu, Y. H.; Zheng, Y.; Chen, X. H.; Wan, X. G.; Feng, D. L.

    2018-03-01

    van der Waals heterostructures (VDWHs) exhibit rich properties and thus has potential for applications, and charge transfer between different layers in a heterostructure often dominates its properties and device performance. It is thus critical to reveal and understand the charge transfer effects in VDWHs, for which electronic structure measurements have proven to be effective. Using angle-resolved photoemission spectroscopy, we studied the electronic structures of (PbSe )1.16(TiSe2 )m (m =1 , 2), which are naturally occurring VDWHs, and discovered several striking charge transfer effects. When the thickness of the TiSe2 layers is halved from m =2 to m =1 , the amount of charge transferred increases unexpectedly by more than 250%. This is accompanied by a dramatic drop in the electron-phonon interaction strength far beyond the prediction by first-principles calculations and, consequently, superconductivity only exists in the m =2 compound with strong electron-phonon interaction, albeit with lower carrier density. Furthermore, we found that the amount of charge transferred in both compounds is nearly halved when warmed from below 10 K to room temperature, due to the different thermal expansion coefficients of the constituent layers of these misfit compounds. These unprecedentedly large charge transfer effects might widely exist in VDWHs composed of metal-semiconductor contacts; thus, our results provide important insights for further understanding and applications of VDWHs.

  17. Free volume from positron lifetime and pressure-volume-temperature experiments in relation to structural relaxation of van der Waals molecular glass-forming liquids

    Energy Technology Data Exchange (ETDEWEB)

    Dlubek, G [ITA Institute for Innovative Technologies, Koethen/Halle, Wiesenring 4, D-06120 Lieskau (Germany); Shaikh, M Q; Raetzke, K; Faupel, F [Faculty of Engineering, Institute for Materials Science, Christian-Albrechts University of Kiel, Kaiserstrasse 2, D-24143 Kiel (Germany); Paluch, M, E-mail: guenter.dlubek@gmx.d [Institute of Physics, Silesian University, Uniwersytecka 4, 40-007 Katowice (Poland)

    2010-06-16

    Positron annihilation lifetime spectroscopy (PALS) is employed to characterize the temperature dependence of the free volume in two van der Waals liquids: 1, 1'-bis(p-methoxyphenyl)cyclohexane (BMPC) and 1, 1'-di(4-methoxy-5-methylphenyl)cyclohexane (BMMPC). From the PALS spectra analysed with the routine LifeTime9.0, the size (volume) distribution of local free volumes (subnanometer size holes), its mean, (v{sub h}), and mean dispersion, {sigma}{sub h}, were calculated. A comparison with the macroscopic volume from pressure-volume-temperature (PV T) experiments delivered the hole density and the specific hole free volume and a complete characterization of the free volume microstructure in that sense. These data are used in correlation with structural ({alpha}) relaxation data from broad-band dielectric spectroscopy (BDS) in terms of the Cohen-Grest and Cohen-Turnbull free volume models. An extension of the latter model allows us to quantify deviations between experiments and theory and an attempt to systematize these in terms of T{sub g} or of the fragility. The experimental data for several fragile and less fragile glass formers are involved in the final discussion. It was concluded that, for large differences in the fragility of different glass formers, the positron lifetime mirrors clearly the different character of these materials. For small differences in the fragility, additional properties like the character of bonds and chemical structure of the material may affect size, distribution and thermal behaviour of the free volume.

  18. A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides.

    Science.gov (United States)

    Nie, Yifan; Liang, Chaoping; Cha, Pil-Ryung; Colombo, Luigi; Wallace, Robert M; Cho, Kyeongjae

    2017-06-07

    Controlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.

  19. Strain-Mediated Interlayer Coupling Effects on the Excitonic Behaviors in an Epitaxially Grown MoS2/WS2 van der Waals Heterobilayer.

    Science.gov (United States)

    Pak, Sangyeon; Lee, Juwon; Lee, Young-Woo; Jang, A-Rang; Ahn, Seongjoon; Ma, Kyung Yeol; Cho, Yuljae; Hong, John; Lee, Sanghyo; Jeong, Hu Young; Im, Hyunsik; Shin, Hyeon Suk; Morris, Stephen M; Cha, SeungNam; Sohn, Jung Inn; Kim, Jong Min

    2017-09-13

    van der Waals heterostructures composed of two different monolayer crystals have recently attracted attention as a powerful and versatile platform for studying fundamental physics, as well as having great potential in future functional devices because of the diversity in the band alignments and the unique interlayer coupling that occurs at the heterojunction interface. However, despite these attractive features, a fundamental understanding of the underlying physics accounting for the effect of interlayer coupling on the interactions between electrons, photons, and phonons in the stacked heterobilayer is still lacking. Here, we demonstrate a detailed analysis of the strain-dependent excitonic behavior of an epitaxially grown MoS 2 /WS 2 vertical heterostructure under uniaxial tensile and compressive strain that enables the interlayer interactions to be modulated along with the electronic band structure. We find that the strain-modulated interlayer coupling directly affects the characteristic combined vibrational and excitonic properties of each monolayer in the heterobilayer. It is further revealed that the relative photoluminescence intensity ratio of WS 2 to MoS 2 in our heterobilayer increases monotonically with tensile strain and decreases with compressive strain. We attribute the strain-dependent emission behavior of the heterobilayer to the modulation of the band structure for each monolayer, which is dictated by the alterations in the band gap transitions. These findings present an important pathway toward designing heterostructures and flexible devices.

  20. Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

    Science.gov (United States)

    Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

    2016-04-01

    Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

  1. Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

    Science.gov (United States)

    Zaffran, Jeremie; Caspary Toroker, Maytal

    2016-08-09

    NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

  2. Two-dimensional n -InSe/p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance

    Science.gov (United States)

    Xia, Cong-xin; Du, Juan; Huang, Xiao-wei; Xiao, Wen-bo; Xiong, Wen-qi; Wang, Tian-xing; Wei, Zhong-ming; Jia, Yu; Shi, Jun-jie; Li, Jing-bo

    2018-03-01

    Recently, constructing van der Waals (vdW) heterojunctions by stacking different two-dimensional (2D) materials has been considered to be effective strategy to obtain the desired properties. Here, through first-principles calculations, we find theoretically that the 2D n -InSe/p -GeSe(SnS) vdW heterojunctions are the direct-band-gap semiconductor with typical type-II band alignment, facilitating the effective separation of photogenerated electron and hole pairs. Moreover, they possess the high optical absorption strength (˜105 ), broad spectrum width, and excellent carrier mobility (˜103c m2V-1s-1 ). Interestingly, under the influences of the interlayer coupling and external electric field, the characteristics of type-II band alignment is robust, while the band-gap values and band offset are tunable. These results indicate that 2D n -InSe/p -GeSe(SnS) heterojunctions possess excellent optoelectronic and transport properties, and thus can become good candidates for next-generation optoelectronic nanodevices.

  3. Bandgap engineering and charge separation in two-dimensional GaS-based van der Waals heterostructures for photocatalytic water splitting

    Science.gov (United States)

    Wang, Biao; Kuang, Anlong; Luo, Xukai; Wang, Guangzhao; Yuan, Hongkuan; Chen, Hong

    2018-05-01

    Two-dimensional (2D) gallium sulfide (GaS), hexagonal boron nitride (h-BN) and graphitic carbon nitride (g-C3N4) have been fabricated and expected to be promising photocatalysts under ultraviolet irradiation. Here, we employ hybrid density functional calculations to explore the potential of the 2D GaS-based heterojunctions GaS/h-BN (g-C3N4) for the design of efficient water redox photocatalysts. Both heterostructures can be formed via van der Waals (vdW) interaction and are direct bandgap semiconductors, whose bandgaps are reduced comparing with isolated GaS, h-BN or g-C3N4 monolayers and whose bandedges straddle water redox potentials. Furthermore, the optical absorption of GaS/h-BN (g-C3N4) heterostructures is observably enhanced in the ultraviolet-visible (UV-vis) light range. The electron-hole pairs in GaS/h-BN (g-C3N4) heterostructures are completely separated from different layers. In addition, the in-plane biaxial strain can effectively modulate the electronic properties of GaS/h-BN (g-C3N4) heterostructures. Thus the GaS/h-BN (g-C3N4) heterostructures are anticipated to be promising candidates for photocatalytic water splitting to produce hydrogen.

  4. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  5. Density functional theory with van der waals corrections study of the adsorption of alkyl, alkylthiol, alkoxyl, and amino-alkyl chains on the H:Si(111) surface.

    Science.gov (United States)

    Arefi, Hadi H; Nolan, Michael; Fagas, Giorgos

    2014-11-11

    Surface modification of silicon with organic monolayers tethered to the surface by different linkers is an important process in realizing future miniaturized electronic and sensor devices. Understanding the roles played by the nature of the linking group and the chain length on the adsorption structures and stabilities of these assemblies is vital to advance this technology. This paper presents a density functional theory (DFT) study of the hydrogen passivated Si(111) surface modified with alkyl chains of the general formula H:Si-(CH2)n-CH2 and H:Si-X-(CH2)n-CH3, where X = NH, O, S and n = (0, 1, 3, 5, 7, 9, 11), at half coverage. For (X)-hexane and (X)-dodecane functionalization, we also examined various coverages up to full monolayer grafting in order to validate the result of half covered surface and the linker effect on the coverage. We find that it is necessary to take into account the van der Waals interaction between the alkyl chains. The strongest binding is for the oxygen linker, followed by S, N, and C, irrespective of chain length. The result revealed that the sequence of the stability is independent of coverage; however, linkers other than carbon can shift the optimum coverage considerably and allow further packing density. For all linkers apart from sulfur, structural properties, in particular, surface-linker-chain angles, saturate to a single value once n > 3. For sulfur, we identify three regimes, namely, n = 0-3, n = 5-7, and n = 9-11, each with its own characteristic adsorption structures. Where possible, our computational results are shown to be consistent with the available experimental data and show how the fundamental structural properties of modified Si surfaces can be controlled by the choice of linking group and chain length.

  6. Accurate electrostatic and van der Waals pull-in prediction for fully clamped nano/micro-beams using linear universal graphs of pull-in instability

    Science.gov (United States)

    Tahani, Masoud; Askari, Amir R.

    2014-09-01

    In spite of the fact that pull-in instability of electrically actuated nano/micro-beams has been investigated by many researchers to date, no explicit formula has been presented yet which can predict pull-in voltage based on a geometrically non-linear and distributed parameter model. The objective of present paper is to introduce a simple and accurate formula to predict this value for a fully clamped electrostatically actuated nano/micro-beam. To this end, a non-linear Euler-Bernoulli beam model is employed, which accounts for the axial residual stress, geometric non-linearity of mid-plane stretching, distributed electrostatic force and the van der Waals (vdW) attraction. The non-linear boundary value governing equation of equilibrium is non-dimensionalized and solved iteratively through single-term Galerkin based reduced order model (ROM). The solutions are validated thorough direct comparison with experimental and other existing results reported in previous studies. Pull-in instability under electrical and vdW loads are also investigated using universal graphs. Based on the results of these graphs, non-dimensional pull-in and vdW parameters, which are defined in the text, vary linearly versus the other dimensionless parameters of the problem. Using this fact, some linear equations are presented to predict pull-in voltage, the maximum allowable length, the so-called detachment length, and the minimum allowable gap for a nano/micro-system. These linear equations are also reduced to a couple of universal pull-in formulas for systems with small initial gap. The accuracy of the universal pull-in formulas are also validated by comparing its results with available experimental and some previous geometric linear and closed-form findings published in the literature.

  7. A Componentwise Convex Splitting Scheme for Diffuse Interface Models with Van der Waals and Peng--Robinson Equations of State

    KAUST Repository

    Fan, Xiaolin; Kou, Jisheng; Qiao, Zhonghua; Sun, Shuyu

    2017-01-01

    are applied to a functional minimization problem of the total Helmholtz free energy. Mass conservation constraints are enforced through Lagrange multipliers. A system of chemical equilibrium equations is obtained which is a set of second-order elliptic

  8. Interfacial Interactions in Monolayer and Few-Layer SnS/CH3 NH3 PbI3 Perovskite van der Waals Heterostructures and Their Effects on Electronic and Optical Properties.

    Science.gov (United States)

    Li, Jian-Cai; Wei, Zeng-Xi; Huang, Wei-Qing; Ma, Li-Li; Hu, Wangyu; Peng, Ping; Huang, Gui-Fang

    2018-02-05

    A high light-absorption coefficient and long-range hot-carrier transport of hybrid organic-inorganic perovskites give huge potential to their composites in solar energy conversion and environmental protection. Understanding interfacial interactions and their effects are paramount for designing perovskite-based heterostructures with desirable properties. Herein, we systematically investigated the interfacial interactions in monolayer and few-layer SnS/CH 3 NH 3 PbI 3 heterostructures and their effects on the electronic and optical properties of these structures by density functional theory. It was found that the interfacial interactions in SnS/CH 3 NH 3 PbI 3 heterostructures were van der Waals (vdW) interactions, and they were found to be insensitive to the layer number of 2D SnS sheets. Interestingly, although their band gap decreased upon increasing the layer number of SnS, the near-gap electronic states and optical absorption spectra of these heterostructures were found to be strikingly similar. This feature was determined to be critical for the design of 2D layered SnS-based heterostructures. Strong absorption in the ultraviolet and visible-light regions, type II staggered band alignment at the interface, and few-layer SnS as an active co-catalyst make 2D SnS/CH 3 NH 3 PbI 3 heterostructures promising candidates for photocatalysis, photodetectors, and solar energy harvesting and conversion. These results provide first insight into the nature of interfacial interactions and are useful for designing hybrid organic-inorganic perovskite-based devices with novel properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Improved models for the prediction of activity coefficients in nearly athermal mixtures .2. A theoretically-based G(E)-model based on the van der Waals partition function

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Georgios, Nikolopoulos; Fredenslund, Aage

    1997-01-01

    of the generalized van der Waals partition function and attempts to account for all non-energetic effects of solutions of both short- and long-chain alkanes, including alkane polymers. Both the free-volume effects and the density-dependent rotational degrees of freedom are considered. The resulting G(E)-model which......, despite its derivation from a partition function resembles the Flory-Huggins formula, is suitable for vapor-liquid and solid-liquid equilibrium calculations for nearly athermal polymer solutions as well as for alkane systems. We show that using plausible assumptions for the free-volume and the external...

  10. Cálculo do Volume Molar de um Gás de van der Waals em SCILAB: o Método Newton-Raphson na Resolução de um Problema Físico-Químico

    Directory of Open Access Journals (Sweden)

    Diogenes Filho

    2014-07-01

    Full Text Available The use of software in chemical calculations is a constant reality in both laboratories as well as in simulation processes of chemical transformations. Around addition, this publication discusses the use of the computer program in Scilab problems of chemical origin, especially in the case of calculating the molar volume of gas van der Waals forces. Discussions on the results of the use of this program with a view to the tools available for the calculation of a polynomial provide satisfactory conclusions on the use of mathematical methods in Physical Chemistry, especially the Newton-Raphson method.

  11. Correlation and prediction of Henry constants for liquids and gases in five industrially important polymers using a CS-type correlation based on the van der Waals equation of state. Comparison with other predictive models

    DEFF Research Database (Denmark)

    Bithas, Sotiris; Kontogeorgis, Georgios M; Kalospiros, Nikolaos

    1995-01-01

    A simple two-parameter corresponding states-type method for the prediction of Henry constants of gases and liquid solvents in polymer solutions recently presented in the literature is thoroughly evaluated here and compared with the predictions of other models used for polymers. The corresponding...... states-type method is based on the van der Waals equation of state which has been recently extended to mixtures including polymers. Results are presented for systems containing five polymers in a variety of gases and nonpolar and polar liquid solutes. It is shown that agreement between experimental...

  12. MICMOC/MICMOS: Photochemistry of van der Waals solids and the rise of the organic molecular complexity

    Directory of Open Access Journals (Sweden)

    Sergeant d’Hendecourt L. Le

    2014-02-01

    Full Text Available Ices of well-known composition are widely observed in molecular clouds out of which stars, planets and debris (asteroids, comets will form. These ices are naturally subjected to energy input in the form of UV photons and charged cosmic particles which are able to start a very rich radical chemistry in the solid state. These phenomena are simulated in the MICMOC experiment which focuses on the possible prebiotic significance of the organic residues that are formed at room temperature. Further than MICMOC, we propose a general prospective of the evolution of this experiment toward the concept of non-directed experiments that may allow simulating the very first steps from the inanimate molecular world to selective pathways toward self-replicating autocatalytic and heterotrophic molecules that could be considered, for a physicist a template for “minimal” life.

  13. New models for intermolecular repulsion and their application to Van Der Waals complexes and crystals of organic molecules

    International Nuclear Information System (INIS)

    Tsui, H.H.Y.

    2001-01-01

    Model intermolecular potentials are required for simulations of molecules in the gas, liquid, or solid phase. The widely used isotropic atom-atom model potentials are empirically fitted and based on the assumptions of transferability, combining rules and that atoms in molecules are spherical. This thesis develops a non-empirical method of modelling repulsion by applying the overlap model, which we show as a general non-empirical method of deriving repulsion potentials for a specific molecule. In this thesis, the repulsion parameters for an exponential atom-atom model potential are obtained from the ab initio charge density of a small organic molecule by making the assumption that the repulsion is proportional to the overlap of a pair of molecules. The proportionality constant is fixed by a limited number of intermolecular perturbation theory (IMPT) calculations. To complete the model potential, the electrostatic interaction is represented by a distributed multipole analysis, and the Slater-Kirkwood formula is used for the dispersion. These non-empirical potentials can reproduce experimental crystal structure when applied to crystal structure prediction of an oxyboryl derivative. A detailed study on further improving the overlap model was carried out for phenol-water, by including other minor intermolecular contributions of charge-transfer and penetration. High quality ab initio calculations on the complex were performed for use in comparison. To compare with experimental data, diffusion Monte Carlo simulations were performed with the potential, so that the effects of anharmonic zero-point motion on structure and energy of the system are included. When the system is too large for an IMPT calculation, the proportionality constant can be determined empirically by fitting the cell volume as shown in our study of crystal structures of chlorothalonil. This is used with an anisotropic repulsion model that has been derived for Cl and N atoms in chlorothalonil. This model

  14. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    International Nuclear Information System (INIS)

    Bereau, Tristan; Lilienfeld, O. Anatole von

    2014-01-01

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R 6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol

  15. Molecular beam epitaxy of quasi-freestanding transition metal disulphide monolayers on van der Waals substrates: a growth study

    Science.gov (United States)

    Hall, Joshua; Pielić, Borna; Murray, Clifford; Jolie, Wouter; Wekking, Tobias; Busse, Carsten; Kralj, Marko; Michely, Thomas

    2018-04-01

    Based on an ultra-high vacuum compatible two-step molecular beam epitaxy synthesis with elemental sulphur, we grow clean, well-oriented, and almost defect-free monolayer islands and layers of the transition metal disulphides MoS2, TaS2 and WS2. Using scanning tunneling microscopy and low energy electron diffraction we investigate systematically how to optimise the growth process, and provide insight into the growth and annealing mechanisms. A large band gap of 2.55 eV and the ability to move flakes with the scanning tunneling microscope tip both document the weak interaction of MoS2 with its substrate consisting of graphene grown on Ir(1 1 1). As the method works for the synthesis of a variety of transition metal disulphides on different substrates, we speculate that it could be of great use for providing hitherto unattainable high quality monolayers of transition metal disulphides for fundamental spectroscopic investigations.

  16. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of Basel, 4056 Basel (Switzerland); Lilienfeld, O. Anatole von [Department of Chemistry, Institute of Physical Chemistry, University of Basel, 4056 Basel, Switzerland and Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  17. The CO-H2 van der Waals complex and complex organic molecules in cold molecular clouds: A TMC-1C survey

    Science.gov (United States)

    Potapov, A.; Sánchez-Monge, Á.; Schilke, P.; Graf, U. U.; Möller, Th.; Schlemmer, S.

    2016-10-01

    Context. Almost 200 different species have been detected in the interstellar medium (ISM) during the last decades, revealing not only simple species but complex molecules with more than six atoms. Other exotic compounds, like the weakly-bound dimer (H2)2, have also been detected in astronomical sources like Jupiter. Aims: We aim to detect, for the first time, the CO-H2 van der Waals complex in the ISM, which could be a sensitive indicator for low temperatures if detected. Methods: We used the IRAM 30 m telescope, located in Pico Veleta (Spain), to search for the CO-H2 complex in a cold, dense core in TMC-1C (with a temperature of ~10 K). All the brightest CO-H2 transitions in the 3 mm (80-110 GHz) band were observed with a spectral resolution of 0.5-0.7 km s-1, reaching a rms noise level of ~2 mK. The simultaneous observation of a broad frequency band, 16 GHz, allowed us to conduct a serendipitous spectral line survey. Results: We did not detected any lines belonging to the CO-H2 complex. We set up a new, more stringent upper limit for its abundance to be [CO-H2]/[CO] ~ 5 × 10-6, while we expect the abundance of the complex to be in the range ~10-8-10-3. The spectral line survey has allowed us to detect 75 lines associated with 41 different species (including isotopologues). We detect a number of complex organic species, for example methyl cyanide (CH3CN), methanol (CH3OH), propyne (CH3CCH), and ketene (CH2CO), associated with cold gas (excitation temperatures ~7 K), confirming the presence of these complex species not only in warm objects but also in cold regimes. Based on observations carried out with the IRAM 30 m Telescope. IRAM is supported by INSU/CNRS (France), MPG (Germany) and IGN (Spain).Reduced spectra (FITS files) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/594/A117

  18. In silico carbon molecular beam epitaxial growth of graphene on the h-BN substrate: carbon source effect on van der Waals epitaxy

    Science.gov (United States)

    Lee, Jonghoon; Varshney, Vikas; Park, Jeongho; Farmer, Barry L.; Roy, Ajit K.

    2016-05-01

    Against the presumption that hexagonal boron-nitride (h-BN) should provide an ideal substrate for van der Waals (vdW) epitaxy to grow high quality graphene films, carbon molecular beam epitaxy (CMBE) techniques using solid carbon sublimation have reported relatively poor quality of the graphene. In this article, the CMBE growth of graphene on the h-BN substrate is numerically studied in order to identify the effect of the carbon source on the quality of the graphene film. The carbon molecular beam generated by the sublimation of solid carbon source materials such as graphite and glassy carbon is mostly composed of atomic carbon, carbon dimers and carbon trimers. Therefore, the graphene film growth becomes a complex process involving various deposition characteristics of a multitude of carbon entities. Based on the study of surface adsorption and film growth characteristics of these three major carbon entities comprising graphite vapour, we report that carbon trimers convey strong traits of vdW epitaxy prone to high quality graphene growth, while atomic carbon deposition is a surface-reaction limited process accompanied by strong chemisorption. The vdW epitaxial behaviour of carbon trimers is found to be substantial enough to nucleate and develop into graphene like planar films within a nanosecond of high flux growth simulation, while reactive atomic carbons tend to impair the structural integrity of the crystalline h-BN substrate upon deposition to form an amorphous interface between the substrate and the growing carbon film. The content of reactive atomic carbons in the molecular beam is suspected to be the primary cause of low quality graphene reported in the literature. A possible optimization of the molecular beam composition towards the synthesis of better quality graphene films is suggested.Against the presumption that hexagonal boron-nitride (h-BN) should provide an ideal substrate for van der Waals (vdW) epitaxy to grow high quality graphene films, carbon

  19. DFT investigation on two-dimensional GeS/WS2 van der Waals heterostructure for direct Z-scheme photocatalytic overall water splitting

    Science.gov (United States)

    Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Huang, Baibiao

    2018-03-01

    Recently, extensive attention has been paid to the direct Z-scheme systems for photocatalytic water splitting where carriers migrate directly between the two semiconductors without a redox mediator. In the present work, the electronic structure and related properties of two-dimensional (2D) van de Waals (vdW) GeS/WX2 (X = O, S, Se, Te) heterojunction are systematically investigated by first-principles calculations. Our results demonstrate that, the GeS/WS2 heterojunction could form a direct Z-scheme system for photocatalytic water splitting, whereas the GeS/WX2 (X = O, Se, Te) can't, because of their respective unsuitable electronic structures. For the GeS/WS2 heterojunction, the GeS and WS2 monolayers serve as photocatalysts for the hydrogen evolution reactionand oxygen evolution reaction, respectively. The internal electric field induced by the electron transfer at the interface can promote the separation of photo-generated charge carriers and formation of the interface Z-scheme electron transfer. Remarkably, the designed GeS/WS2 heterojunction not only enhances the hydrogen production activity of GeS and the oxygen production ability of WS2 but also improves the light absorption of the two monolayers by reducing the band gaps. Moreover, it is found that narrowing the interlayer distance could enhance the internal electric field, improving the photocatalytic ability of the vdW heterojunction. This work provides fundamental insights for further design and preparation of emergent metal dichalcogenide catalysts, beneficial for the development in clean energy.

  20. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

    Science.gov (United States)

    Seminovski, Yohanna; Amaral, Rafael C.; Tereshchuk, Polina; Da Silva, Juarez L. F.

    2018-01-01

    Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the

  1. Co-operative research for future energy supply; Gemeinsam Forschen fuer die Energie der Zukunft

    Energy Technology Data Exchange (ETDEWEB)

    Stadermann, G.; Szczepanski, P. (comps.)

    2000-10-01

    The FVS ForschungsVerbund Sonnenenergie was founded in 1990 and covers the whole spectrum of solar and renewable energy sources, from solid state physics to agriculture and technology assessment. [German] Seit der Entstehnung des FVS ForschungsVerbund Sonnenenergie haben sich die Rahmenbedingungen fuer die Erforschung der solaren und erneuerbaren Energien verbessert: Sie wurden in den letzten Jahren weiter erschlossen und haben an Bekanntheit und Sympathie gewonnen. Die von der Bundesregierung angestrebte Energiewende bedeutet eine Zaesur in der deutschen Energieversorgung und fuehrt zu einer staerkeren Foerderung erneuerbarer Energien. Sie werden zunehmend als markt- und zukunftsfaehiger Wirtschaftsfaktor wahrgenommen, zu dessen Erschliessung intensive Forschung und Entwicklung notwendig ist. Der Verbund gewinnt daher verstaerkt die Industrie und die Energiewirtschaft als Kooperationspartner im Forschungssektor. Das Themenspektrum im FVS ForschungsVerbund Sonnenenergie umfasst weitgehend alle solaren und erneuerbaren Energien. Diese Themen beinhalten eine Fuelle von einzelnen wissenschaftlichen Problemstellungen von der Festkoerperphysik bis zu agrarwissenschaftlichen Fragen nachwachsender Energierohstoffe und zur Technologiebewertung. (orig.)

  2. Distributed Energy Resource (DER) Cybersecurity Standards

    Energy Technology Data Exchange (ETDEWEB)

    Saleem, Danish [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Johnson, Jay [Sandia National Laboratories

    2017-11-08

    This presentation covers the work that Sandia National Laboratories and National Renewable Energy Laboratory are doing for distributed energy resource cybersecurity standards, prepared for NREL's Annual Cybersecurity & Resilience Workshop on October 9-10, 2017.

  3. Optimization in the energy sector; Optimierung in der Energiewirtschaft

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2015-07-01

    The implementation of the energy transition and the developments in the national and international Energy markets constantly require sound analysis and new answers. The symposium ''optimization in the energy sector'' gives an overview of methods and models that can be practically used for decision support. Storage and electromobility as demand flexibility are important factors for the long-term design of the German and European energy system. But methodological aspects such as the consideration of uncertainties at the conference an important place is given. A key issue is also the short and medium term further development of the electricity market design. Not only broadly but also in detail e.g. the standard benefit and intraday markets there is considerable potential for optimization, which will be discussed in the context of technical presentations. And in view of challenging market environment is also new approaches to portfolio management a great importance for the practice. Therefore we are convinced that the Conference and its results for energy companies, public services and new entrants in the energy industry as well are of interest as for consultants, authorities, associations and energy economic research institutes. [German] Die Umsetzung der Energiewende und die Entwicklungen auf den nationalen und internationalen Energiemaerkten erfordern immer wieder fundierte Analysen und neue Antworten. Die Fachtagung ''Optimierung in der Energiewirtschaft'' gibt hier einen Ueberblick ueber Methoden und Modelle, die praxisnah zur Entscheidungsunterstuetzung eingesetzt werden koennen. Speicher und Elektromobilitaet ebenso wie Nachfrageflexibilitaet sind wichtige Faktoren fuer die langfristige Gestaltung des deutschen und europaeischen Energiesystems. Aber auch methodischen Aspekten wie die Beruecksichtigung von Unsicherheiten wird im Rahmen der Tagung ein wichtiger Platz eingeraeumt. Ein zentrales Thema ist zudem die kurz- und

  4. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    Directory of Open Access Journals (Sweden)

    Seif-Eddeen K. Fateen

    2013-03-01

    Full Text Available Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  5. Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

    Science.gov (United States)

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  6. High density of (pseudo) periodic twin-grain boundaries in molecular beam epitaxy-grown van der Waals heterostructure: MoTe{sub 2}/MoS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Horacio Coy; Ma, Yujing; Chaghi, Redhouane; Batzill, Matthias [Department of Physics, University of South Florida, Tampa, Florida 33620 (United States)

    2016-05-09

    Growth of transition metal dichalcogenide heterostructures by molecular beam epitaxy (MBE) promises synthesis of artificial van der Waals materials with controllable layer compositions and separations. Here, we show that MBE growth of 2H-MoTe{sub 2} monolayers on MoS{sub 2} substrates results in a high density of mirror-twins within the films. The grain boundaries are tellurium deficient, suggesting that Te-deficiency during growth causes their formation. Scanning tunneling microscopy and spectroscopy reveal that the grain boundaries arrange in a pseudo periodic “wagon wheel” pattern with only ∼2.6 nm repetition length. Defect states from these domain boundaries fill the band gap and thus give the monolayer an almost metallic property. The band gap states pin the Fermi-level in MoTe{sub 2} and thus determine the band-alignment in the MoTe{sub 2}/MoS{sub 2} interface.

  7. Geothermal heat; Energie aus der Tiefe. Geothermie

    Energy Technology Data Exchange (ETDEWEB)

    Urban, Karl

    2012-09-15

    The temperature in the interior of the earth increases with the depth. But for a long time, the geothermal energy only could be used at selected locations. Therefore, almost all major geothermal power plants are located at volcanic regions. The potential of the geothermal energy is not exhausted. Currently, many new power plants are developed. Although there is no volcanic activity in Germany, also some pilot plants develop the hot surface. The deep geothermal energy sometimes is difficult to be controlled. Before drilling experts rarely know how productive the subsoil is. Also, the drillings may trigger small earthquakes.

  8. Basics of energy policy; Grundlagen der Energiepolitik

    Energy Technology Data Exchange (ETDEWEB)

    Reiche, D. (ed.)

    2005-07-01

    This book displays basics of German and international energy policy. It explains the subject area for newcomers like students as well as for experts from industry, sciences or journalism and is intended to be a valuable source of information and helpfull reference book. It is made purposely in a way to be read section-wise. How is the state of development of special energy sources as coal, wind power or tidal and wave power respectively? Which actors operate in energy policy, what instruments of energy policy can be used by the legislator? The book is supposed to answer those questions. It was tried to achieve a high level of readability and useability by structuring and the use of many pictures and tables. (orig./uke)

  9. Review of Integration of Distributed Energy Resources (DERs) into Power Systems

    DEFF Research Database (Denmark)

    Wu, Qiuwei; Xu, Zhao

    2011-01-01

    state‐of‐the‐art DER integration concepts  relations existing DER integration concepts to the EV system The power balancing challenges of power systems brought by high penetration of intermittent DER have been discussed, especially the wind power integration in the Danish context. The relevance...... of the integration of electric vehicles (EVs) to the DER integration concepts have been analyzed as well based on the energy storage potential of EVs.   Two main concepts for DER integration, virtual power plant (VPP) and microgrids, are described and a comparison of the two concepts have been done. The comparison......An overview of the integration of distributed energy resources (DER) into power systems has been presented in this report. Different aspects of integration of DER into power systems have been reviewed and discussed which are listed below.    needs of DER integration into power systems  various...

  10. The climate protection contribution of the German Energy Transition; Der Klimaschutzbeitrag der deutschen Energiewende

    Energy Technology Data Exchange (ETDEWEB)

    Erdmann, Georg [TU Berlin (Germany). Fachgebiet Energiesysteme

    2017-04-15

    Energy Transition has already led to changes in the energy landscape and will continue to initiate changes. However, it also raises questions that need to be answered: What are the objectives to be achieved by 2020, what are the objectives of a more or less threatening failure? Which instruments and measures have proved to be helpful, which to be (largely) ineffective? What caused the likely heterogeneous goal fulfillment? What are the relevant exogenous causes, which are characterized by the fact that the national energy policy can not have any influence on it? And what are the endogenous causes, which lead to concrete indications of a necessary re-control of the energy transition? Obviously, the answers to these questions are relevant not only from a historical perspective, but also for the question of how the energy tansition will be successfully continued in the 2020-2030 period, and how possible failures can be avoided or at least reduced. [German] Die Energiewende hat bereits heute zu Umbruechen in der Energielandschaft gefuehrt und wird auch weiter Veraenderungen anstossen. Dennoch wirft sie auch Fragen auf, die beantwortet werden wollen: Welche Ziele duerften bis zum Jahr 2020 erreicht werden, bei welchen Zielen droht eine mehr oder weniger starke Verfehlung? Welche Instrumente und Massnahmen haben sich als hilfreich erwiesen, welche als (weitgehend) wirkungslos? Worauf ist die voraussichtlich heterogene Zielerfuellung zurueckzufuehren? Was sind die dafuer massgebenden exogenen Ursachen, die dadurch gekennzeichnet sind, dass die nationale Energiepolitik darauf grundsaetzlich keinen Einfluss nehmen kann? Und was sind die endogenen Ursachen, woraus sich konkrete Hinweise auf ein erforderliches Nachsteuern der Energiewende ergeben? Offensichtlich sind die Antworten auf diese Fragen nicht nur aus historischer Perspektive relevant, sondern auch fuer die Frage, wie die Energiewende im Zeitraum 2020 bis 2030 erfolgreich weitergefuehrt und wie allfaellige

  11. Practical guide to more efficient use of energy in industry; Praxisleitfaden zur Foerderung der rationellen Energieverwendung in der Industrie

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-04

    Starting with an easily digestible explanation of fundamental concepts and terms in the field of energy and its applications, as well as the related thermodynamic principles and processes, the second chapter explains the system of energy and exergy. Chapters 3 and 4 give a comprehensive picture of current technologies and processes in energy generation and engineering, from energy applications for process heat generation through to power plants and combined and heat and power systems, fuel cells and energy generation from renewable primary sources, discussing related aspects of interest such as energy and pollutant emissions, and economic aspects. Chapter 5 is devoted to counselling and guidance for corporate energy engineering analysis and enhancement. Chapters 6 and 7 round up the comprehensive information addressing the legal aspects of procedures for licensing of energy generation and conversion systems, and the various financing instruments and schemes available for projects intended to promote more efficient use of energy. (orig./CB) [Deutsch] Ausgehend von einer anschaulichen Beschreibung grundlegender Energiebegriffe und thermodynamischer Zusammenhaenge wird im zweiten Kapitel in klarer Weise das Zusammenspiel zwischen Energie und Exergie dargestellt. Aufbauend auf diesen grundlegenden Hinweisen bieten die Kapitel 3 und 4 eine weitreichende Uebersicht der gegenwaertig zur Verfuegung stehenden Prozess- und Energietechniken. Ausgehend von Techniken zur Prozesswaermebereitstellung spannt sich der Bogen ueber Kraftanlagen und Kraft-Waerme-Kopplungssysteme bis hin zu Brennstoffzellen und regenerativen Energietechniken, wobei der Schwerpunkt der Betrachtungen auf Energie- und Emissionsaspekte sowie wirtschaftliche Randbedingungen gelegt wurde. Kapitel 5 gibt Hinweise zur Vorbereitung und Durchfuehrung energietechnischer Beratungen und Analysen auf betrieblicher Ebene. Im Anschluss an den technischen Teil dieses Leitfadens folgt in Kapitel 6 eine Erlaeuterung der

  12. Geothermics - energy for the future. Proceedings; Geothermie - Energie der Zukunft. Tagungsband

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-12-01

    The proceedings volume of the 4th Geothermal Congress, held in Constance in 1996, comprises 74 papers on the following subjects: 1. Practical applications of hydrogeothermal resources; 2. Hot dry rock; 3. Geothermal heat pumps; 4; Economic aspects of geothermal energy. (AKF) [Deutsch] Der Tagungsband zur 4. Geothermischen Fachtagung 1996 in Konstanz enthaelt 74 Beitraege, die sich mit den folgenden Schwerpunkten befassen: 1. Praktische Anwendungen der Hydrogeothermie; 2. Hot-dry-rock; 3. Oberflaechennahe/untiefe Geothermie; 4. Geothermie und wirtschaftliche Fragen. (AKF)

  13. Ultrafast Dynamics of Dansylated POPAM Dendrimers and Energy Transfer in their Dye Complexes

    Science.gov (United States)

    Aumanen, J.; Kesti, T.; Sundström, V.; Vögtle, F.; Korppi-Tommola, J.

    We have studied internal dynamics of dansylated poly(propyleneamine) dendrimers of different generations in solution and excitation energy transfer from dansyl chromophores to xanthene dyes that form van der Waals complexes with the dendrimers

  14. Closed-form solution for static pull-in voltage of electrostatically actuated clamped-clamped micro/nano beams under the effect of fringing field and van der Waals force

    Science.gov (United States)

    Bhojawala, V. M.; Vakharia, D. P.

    2017-12-01

    This investigation provides an accurate prediction of static pull-in voltage for clamped-clamped micro/nano beams based on distributed model. The Euler-Bernoulli beam theory is used adapting geometric non-linearity of beam, internal (residual) stress, van der Waals force, distributed electrostatic force and fringing field effects for deriving governing differential equation. The Galerkin discretisation method is used to make reduced-order model of the governing differential equation. A regime plot is presented in the current work for determining the number of modes required in reduced-order model to obtain completely converged pull-in voltage for micro/nano beams. A closed-form relation is developed based on the relationship obtained from curve fitting of pull-in instability plots and subsequent non-linear regression for the proposed relation. The output of regression analysis provides Chi-square (χ 2) tolerance value equals to 1  ×  10-9, adjusted R-square value equals to 0.999 29 and P-value equals to zero, these statistical parameters indicate the convergence of non-linear fit, accuracy of fitted data and significance of the proposed model respectively. The closed-form equation is validated using available data of experimental and numerical results. The relative maximum error of 4.08% in comparison to several available experimental and numerical data proves the reliability of the proposed closed-form equation.

  15. New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br-Mu-Br?

    Science.gov (United States)

    Fleming, Donald G; Cottrell, Stephen P; McKenzie, Iain; Macrae, Roderick M

    2012-08-21

    New evidence is presented for the observation of a muoniated radical in the Mu + Br(2) system, from μSR longitudinal field (LF) repolarisation studies in the gas phase, at Br(2) concentrations of 0.1 bar in a Br(2)/N(2) mixture at 300 K and at 10 bar total pressure. The LF repolarisation curve, up to a field of 4.5 kG, reveals two paramagnetic components, one for the Mu atom, formed promptly during the slowing-down process of the positive muon, with a known Mu hyperfine coupling constant (hfcc) of 4463 MHz, and one for a muoniated radical formed by fast Mu addition. From model fits to the Br(2)/N(2) data, the radical component is found to have an unusually high muon hfcc, assessed to be ∼3300 MHz with an overall error due to systematics expected to exceed 10%. This high muon hfcc is taken as evidence for the observation of either the Br-Mu-Br radical, and hence of vibrational bonding in this H[combining low line]-L[combining low line]-H[combining low line] system, or of a MuBr(2) van der Waals complex formed in the entrance channel. Preliminary ab initio electronic structure calculations suggest the latter is more likely but fully rigorous calculations of the effect of dynamics on the hfcc for either system have yet to be carried out.

  16. Use of hydrogeothermal energy to support traditional heat supply systems; Nutzung der Energie von geothermalen Gewaessern zur Unterstuetzung der traditionellen Waermeversorgungssysteme

    Energy Technology Data Exchange (ETDEWEB)

    Kabat, M; Nowak, W; Sobanski, R [Technische Univ., Szczecin (Poland)

    1997-12-01

    In the Szczecin Region, there are considerable resources of geothermal waters with temperatures from about 30 to 120 C. The authors present in their paper, on the example of selected urban centres, a possibility of utilising geothermal energy for modernisation of traditional heating systems. Among others, the idea of using geothermal energy in combination with conventional heat and power plants has been discussed and the geothermal heating system in Pyrzyce commissioned in February 1996 has been presented. (orig.) [Deutsch] In der Woiwodschaft-Szczecin sind betraechtliche Vorraete der geothermalen Gewaesser mit den Temperaturen von 30 bis ca. 120 C vorhanden. Im vorliegenden Referat stellen die Autoren am Beispiel einiger staedtischer Gebiete die Moeglichkeit, die geothermale Energie zur Modernisierung der traditionellen Waermeversorgungssysteme zu nutzen. Unter anderem wurde das Nutzungskonzept der geothermalen Waermequelle gekopplelt mit konventionellen Heizkraftwerken beschrieben und das im Februar 1996 in Betrieb genommene geothermale Waermeversorgungssysteme in Pyrzyce praesentiert. (orig.)

  17. The contribution of wind energy to electric power generation; Der Beitrag der Windenergie zur Stromerzeugung

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2000-07-01

    The conference discussed the following five subjects: (1) Status and perspectives of wind power in Germany and Japan; (2) Grid connection of wind power systems; (3) Wind power and electric power supply; (4) Future fields of application, technical perspectives; (5) Panel discussion. [German] Der Tagungsband beinhaltet Beitraege in fuenf Bloecken, die die folgenden Ueberschriften haben: (1) Stand und Perspektiven der Windenergienutzung in Deutschland und Japan; (2) Netzintegration von Windenergieanlagen; (3) Windenergie in der elektrischen Energieversorgung; (4) zukuenftige Anwendungsfelder, technische Perspektiven sowie (5) Paneldiskussion. (AKF)

  18. Regulatory competences of the EC in the energy sector; Regelungszustaendigkeiten der EG im Bereich Energie

    Energy Technology Data Exchange (ETDEWEB)

    Baur, J.F.; Blask, H. [Koeln Univ. (Germany). Inst. fuer das Recht der Europaeischen Gemeinschaften und Inst. fuer Energierecht

    2002-09-01

    In the light of necessary amendments of the Internal Electricity Market Directive and the Internal Gas Market Directive, a debate has evolved within the European Community about lawmaking powers for the energy sector. Whereas the Member States refer to the EC Treaty and deny any lawmaking powers of the EC for the energy sector, the EC defends its position that the EC should have and can derive lawmaking competence for energy policy decisions from the EC Treaty. The author reviews the situation from the legal point of view based on existing provisions and gives an outlook on a possible outcome of the ''constitutional convention'' of the EC which is to meet for discussing a revision of the EC Treaty. (orig./CB) [German] In Bezug auf die geplanten Aenderungen der Binnenmarktrichtlinien fuer Elektrizitaet und Gas werden moegliche Kompetenzen der EG im Bereich der Energiepolitik und ihre Grenzen eroertert. In einer Schlussbetrachtung werden die Ergebnisse zusammengefasst und ein kurzer Ausblick auf die Arbeit des 'Verfassungskonvents' der EU und die anstehende Vertragsrevision geworfen, in deren Rahmen die Implikation einer eigenstaendigen Spezialkompetenz im Bereich Energie erneut thematisiert werden koennte. (orig./CB)

  19. Status of the energy transition and important fields of action; Stand der Energiewende und wichtige Handlungsfelder

    Energy Technology Data Exchange (ETDEWEB)

    Loeschel, Andreas [Muenster Univ. (Germany); Erdmann, Georg [Technische Univ. Berlin (Germany); Staiss, Frithjof [Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg, Stuttgart (Germany); Ziesing, Hans-Joachim [AG Energiebilanzen e.V. (AGEB), Berlin (Germany)

    2017-12-15

    The energy concept of September 2010 and the exit from nuclear energy in August 2011 represent a long-term strategy of Germany's energy policy with ambitious goals. Since 2011, an independent commission of four energy experts has been advising the Federal Government in this process. It presents annual opinions on the progress of the energy transition, which review the implementation of the energy concept, including its objectives, with a view to ensuring a secure, economic and environmentally sound supply of energy in order to be able to follow up where necessary. The statements are attached to the Federal Government's annual monitoring reports on the energy transition and forwarded to the Bundestag. In order to support the upcoming political discussions on the effective and efficient further development of the energy transition, the expert commission would like to give an up-to-date, fact-based overview of the current state of the implementation of the energy transition with the help of an energy transition traffic light in this article. [German] Das Energiekonzept vom September 2010 und der Kernenergieausstieg vom August 2011 stellen eine Langfriststrategie der Energiepolitik Deutschlands mit ambitionierten Zielsetzungen dar. Seit dem Jahr 2011 steht der Bundesregierung in diesem Prozess eine unabhaengige Kommission aus vier Energieexperten beratend zur Seite. Sie legt jaehrliche Stellungnahmen zum Fortschritt der Energiewende vor, mit denen die Umsetzung des Energiekonzepts einschliesslich der darin enthaltenen Ziele mit Blick auf eine sichere, wirtschaftliche und umweltvertraegliche Energieversorgung ueberprueft wird, um bei Bedarf nachsteuern zu koennen. Die Stellungnahmen werden den jaehrlichen Monitoring-Berichten der Bundesregierung zur Energiewende beigefuegt und dem Bundestag zugeleitet. Um die anstehenden politischen Diskussionen zur effektiven und effizienten Weiterentwicklung der Energiewende zu unterstuetzen, moechte die Expertenkommission

  20. Photodissociation of van der Waals clusters of isoprene with oxygen, C{sub 5}H{sub 8}-O{sub 2}, in the wavelength range 213-277 nm

    Energy Technology Data Exchange (ETDEWEB)

    Vidma, Konstantin V.; Frederix, Pim W. J. M.; Parker, David H. [Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 ED Nijmegen (Netherlands); Baklanov, Alexey V. [Institute of Chemical Kinetics and Combustion, Institutskaja Street 3, Novosibirsk 630090 (Russian Federation) and Novosibirsk State University, Pirogova street 2, Novosibirsk 630090 (Russian Federation)

    2012-08-07

    The speed and angular distribution of O atoms arising from the photofragmentation of C{sub 5}H{sub 8}-O{sub 2}, the isoprene-oxygen van der Waals complex, in the wavelength region of 213-277 nm has been studied with the use of a two-color dissociation-probe method and the velocity map imaging technique. Dramatic enhancement in the O atoms photo-generation cross section in comparison with the photodissociation of individual O{sub 2} molecules has been observed. Velocity map images of these 'enhanced' O atoms consisted of five channels, different in their kinetic energy, angular distribution, and wavelength dependence. Three channels are deduced to be due to the one-quantum excitation of the C{sub 5}H{sub 8}-O{sub 2} complex into the perturbed Herzberg III state ({sup 3}{Delta}{sub u}) of O{sub 2}. This excitation results in the prompt dissociation of the complex giving rise to products C{sub 5}H{sub 8}+O+O when the energy of exciting quantum is higher than the complex photodissociation threshold, which is found to be 41740 {+-} 200 cm{sup -1} (239.6{+-}1.2 nm). This last threshold corresponds to the photodissociation giving rise to an unexcited isoprene molecule. The second channel, with threshold shifted to the blue by 1480 {+-} 280 cm{sup -1}, corresponds to dissociation with formation of rovibrationally excited isoprene. A third channel was observed at wavelengths up to 243 nm with excitation below the upper photodissociation threshold. This channel is attributed to dissociation with the formation of a bound O atom C{sub 5}H{sub 8}-O{sub 2}+hv{yields} C{sub 5}H{sub 8}-O{sub 2}({sup 3}{Delta}{sub u}) {yields} C{sub 5}H{sub 8}O + O and/or to dissociation of O{sub 2} with borrowing of the lacking energy from incompletely cooled complex internal degrees of freedom C{sub 5}H{sub 8}{sup *}-O{sub 2}+hv{yields} C{sub 5}H{sub 8}{sup *}-O{sub 2}({sup 3}{Delta}{sub u}) {yields} C{sub 5}H{sub 8}+ O + O. The kinetic energy of the O atoms arising in two other

  1. Secondary geochemical reactions in hydrothermal energy harnessing; Geochemische Folgereaktionen bei der hydrogeothermalen Energiegewinnung

    Energy Technology Data Exchange (ETDEWEB)

    Kuehn, M.

    1996-12-01

    This thesis is in six parts: description of geothermal energy harnessing, analytics, geochemical-thermodynamic modellings, experimental investigations, discussion of results, summary. (HW) [Deutsch] Die vorliegende Dissertationsschrift gliedert sich in 6 Teile: - Beschreibung der geothermischen Energienutzung - Analytik - geochemische-thermodynamische Modellierungen - experimentelle Untersuchungen - Diskussion der Ergebnisse - Zusammenfassung. (HW)

  2. Jahn-Teller effect in van der Waals complexes; Ar-C6H6 + and Ar-C6D6 +.

    NARCIS (Netherlands)

    Avoird, A. van der; Lotrich, VF

    2004-01-01

    The two asymptotically degenerate potential energy surfaces of argon interacting with the X (2)E(1g) ground state benzene(+) cation were calculated ab initio from the interaction energy of the neutral Ar-benzene complex given by Koch et al. [J. Chem. Phys. 111, 198 (1999)] and the difference of the

  3. Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures

    DEFF Research Database (Denmark)

    Latini, Simone; Winther, Kirsten Trøstrup; Olsen, Thomas

    2017-01-01

    -emitting diodes. An important first step in describing such processes is to obtain the energies of the interlayer exciton states existing at the interface. Here we present a general first-principles method to compute the electronic quasi-particle (QP) band structure and excitonic binding energies...

  4. Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface

    Science.gov (United States)

    Surblys, Donatas; Leroy, Frédéric; Yamaguchi, Yasutaka; Müller-Plathe, Florian

    2018-04-01

    We investigated the solid-liquid work of adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the work of adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the work of adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller work of adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the work of adhesion has already been known, as a work of adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the work of adhesion was also presented.

  5. Optimizing Distributed Energy Resources and building retrofits with the strategic DER-CAModel

    International Nuclear Information System (INIS)

    Stadler, M.; Groissböck, M.; Cardoso, G.; Marnay, C.

    2014-01-01

    Highlights: • We model strategic investment decisions for distributed energy resources and passive measures. • Compare the demonstrated mixed integer optimization model with other existing tools. • Describe the mathematical formulation of the tool. • Demonstrate the capabilities at an Austrian University building. • Show the trade-off between cost and CO 2 reduction and report on the optimal investment decisions. - Abstract: The pressuring need to reduce the import of fossil fuels as well as the need to dramatically reduce CO 2 emissions in Europe motivated the European Commission (EC) to implement several regulations directed to building owners. Most of these regulations focus on increasing the number of energy efficient buildings, both new and retrofitted, since retrofits play an important role in energy efficiency. Overall, this initiative results from the realization that buildings will have a significant impact in fulfilling the 20/20/20-goals of reducing the greenhouse gas emissions by 20%, increasing energy efficiency by 20%, and increasing the share of renewables to 20%, all by 2020. The Distributed Energy Resources Customer Adoption Model (DER-CAM) is an optimization tool used to support DER investment decisions, typically by minimizing total annual costs or CO 2 emissions while providing energy services to a given building or microgrid site. This paper shows enhancements made to DER-CAM to consider building retrofit measures along with DER investment options. Specifically, building shell improvement options have been added to DER-CAM as alternative or complementary options to investments in other DER such as PV, solar thermal, combined heat and power, or energy storage. The extension of the mathematical formulation required by the new features introduced in DER-CAM is presented and the resulting model is demonstrated at an Austrian Campus building by comparing DER-CAM results with and without building shell improvement options. Strategic

  6. The debate on nuclear energy reflected in the magazine 'Der Spiegel'

    International Nuclear Information System (INIS)

    Stange, S.

    1993-01-01

    This essay analyses the position of one of the most important and influential publications, in the Federal Republic of Germany, i.e. ''Der Spiegel'', within the debate on the utilisation of nuclear energy until 1986. The following questions are adressed. How did Der SPIEGEL see nuclear energy? When and how where there changes in the paper's attitude towards this type of energy generation? What kind of picture of the Anti-Nuclear-Movement was pointed by der SPIEGEL? Unfortunately ther is no space for analysis the way in which der SPIEGEL presented facts and situations: typically, the presentation would state opinions not in a direct but indirectly very suggestive fashion. The quotations contained in the article however, give an idea of how this is done. (orig./UA) [de

  7. Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy

    International Nuclear Information System (INIS)

    Yang, Zhijun; Gu, Quanli; Trindle, Carl O.; Knee, J. L.

    2015-01-01

    4-propylaniline complexes with one and two argon atoms formed in the molecular beam were studied in the first excited electronic state, S 1 , using resonance enhanced two-photon ionization spectroscopy and in the cation ground state, D 0 , using mass analyzed threshold ionization spectroscopy. The combination of electronic and cationic spectra of the clusters allows two conformations to be identified in both aniline-Ar 1 and aniline-Ar 2 , which are assigned to either the gauche configuration or anti-configuration of 4-propylaniline. The gauche isomer exhibits complex bands shifted 29 cm −1 and 89 cm −1 from the S 1 origin bands and 83 cm −1 and 148 cm −1 from the ionization potential assigned to the Ar 1 and Ar 2 complexes, respectively. For the anti-rotamer, the corresponding shifts actually become nearly additive, 53 cm −1 and 109 cm −1 for the S 1 origin bands, and 61 cm −1 and 125 cm −1 for the ionization potentials. Ab initio calculations provide insights into the influences of the propyl and amino groups on the positions of the argon atoms within the clusters. In addition, the binding energy of one argon with the gauche isomer of 4-propylaniline has been measured to be 550 ± 5 cm −1 in the D 0 state, 496 ± 5 cm −1 in the S 1 state, and 467 ± 5 cm −1 in the neutral ground state, S 0

  8. van der Waals epitaxy of SnS film on single crystal graphene buffer layer on amorphous SiO2/Si

    Science.gov (United States)

    Xiang, Yu; Yang, Yunbo; Guo, Fawen; Sun, Xin; Lu, Zonghuan; Mohanty, Dibyajyoti; Bhat, Ishwara; Washington, Morris; Lu, Toh-Ming; Wang, Gwo-Ching

    2018-03-01

    Conventional hetero-epitaxial films are typically grown on lattice and symmetry matched single crystal substrates. We demonstrated the epitaxial growth of orthorhombic SnS film (∼500 nm thick) on single crystal, monolayer graphene that was transferred on the amorphous SiO2/Si substrate. Using X-ray pole figure analysis we examined the structure, quality and epitaxy relationship of the SnS film grown on the single crystal graphene and compared it with the SnS film grown on commercial polycrystalline graphene. We showed that the SnS films grown on both single crystal and polycrystalline graphene have two sets of orientation domains. However, the crystallinity and grain size of the SnS film improve when grown on the single crystal graphene. Reflection high-energy electron diffraction measurements show that the near surface texture has more phases as compared with that of the entire film. The surface texture of a film will influence the growth and quality of film grown on top of it as well as the interface formed. Our result offers an alternative approach to grow a hetero-epitaxial film on an amorphous substrate through a single crystal graphene buffer layer. This strategy of growing high quality epitaxial thin film has potential applications in optoelectronics.

  9. A study of van der Waals complexes of 1,2-dichloroethane in paraffin oil by FTIR spectroscopy and ab initio calculations.

    Science.gov (United States)

    Fishman, A I; Noskov, A I; Aminova, R M; Skochilov, R A

    2015-02-05

    Weak molecular interactions of 1,2-dichloroethane dissolved in paraffin oil were investigated by FTIR spectroscopy. Occurrence of isosbestic points in the spectra along with the factor analysis showed that DCE⋯DCE dimers are formed in solutions at DCE concentrations between 7 and 15 vol.%. It was found that both trans and gauche conformers are involved in the complexation, forming a tg-dimer. From the spectra collected at 200-222 K, the complexation enthalpy was determined: -4.2±0.4 kcal mol(-1). The equilibrium geometry of tg-dimer and the vibrational frequencies were determined from the density functional calculations performed at B3LYP/6-311++G(d,p) and 6-31G(d,p) levels. The C-C bonds of the two molecules involved in tg-dimers were found to be oriented nearly perpendicular to each other. The complexation energy calculated using 6-31G(d,p) and 6-311++G(d,p) basis sets was found to be -1.59 and -1.52 kcal mol(-1), respectively. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Communal energy management. Integrated heat supply systems for buildings owned by the city of Altenburg; Kommunales Energiemanagement. Waermeverbundsysteme der Gebaeudeleittechnik der Stadt Altenburg

    Energy Technology Data Exchange (ETDEWEB)

    Paul, A.

    1999-03-01

    The city of Altenburg intended to reduce the investment, energy and operating cost of administrative buildings and schools. Apart from economically efficient power supply, emission reduction was another declared goal. This was achieved by integrated heat supply system and a centralized DDC facility management system. The solution combines high availability with user-friendliness, and the systems reflect the latest state of the art. [Deutsch] Die Stadt Altenburg suchte Wege, die Investitions-, Energie- und Betriebskosten fuer Verwaltungsgebaeude und Schulen zu senken. Neben der wirtschaftlichen Waermeversorgung war ein weiteres Ziel, die hohen Emissionswerte, besonders im inneren Stadtgebiet zu mindern. Die realisierten Waermeverbundsysteme und die zentrale DDC-Gebaeudeleittechnik der Stadt Altenburg gewaehrleisten dies. Die Loesung sichert ausserdem eine hohe Versorgungssicherheit mit Anwendungskomfort. Die Anpassung der Systeme an den jeweiligen Stand der Umweltanforderung und der Technik sind sehr gut gegeben. (orig./MSK)

  11. Influences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Zhijun [School of Basic Medical Sciences, Xinxiang Medical University, Xinxiang, Henan 453003 (China); Gu, Quanli [School of Basic Medical Sciences, Xinxiang Medical University, Xinxiang, Henan 453003 (China); Department of Chemistry, University of Oklahoma, Norman, Oklahoma 73019 (United States); Trindle, Carl O., E-mail: cot@virginia.edu [Chemistry Department, University of Virginia, Charlottesville, Virginia 22904 (United States); Knee, J. L., E-mail: jknee@wesleyan.edu [Chemistry Department, Wesleyan University, Middletown, Connecticut 06459 (United States)

    2015-07-21

    4-propylaniline complexes with one and two argon atoms formed in the molecular beam were studied in the first excited electronic state, S{sub 1}, using resonance enhanced two-photon ionization spectroscopy and in the cation ground state, D{sub 0}, using mass analyzed threshold ionization spectroscopy. The combination of electronic and cationic spectra of the clusters allows two conformations to be identified in both aniline-Ar{sub 1} and aniline-Ar{sub 2}, which are assigned to either the gauche configuration or anti-configuration of 4-propylaniline. The gauche isomer exhibits complex bands shifted 29 cm{sup −1} and 89 cm{sup −1} from the S{sub 1} origin bands and 83 cm{sup −1} and 148 cm{sup −1} from the ionization potential assigned to the Ar{sub 1} and Ar{sub 2} complexes, respectively. For the anti-rotamer, the corresponding shifts actually become nearly additive, 53 cm{sup −1} and 109 cm{sup −1} for the S{sub 1} origin bands, and 61 cm{sup −1} and 125 cm{sup −1} for the ionization potentials. Ab initio calculations provide insights into the influences of the propyl and amino groups on the positions of the argon atoms within the clusters. In addition, the binding energy of one argon with the gauche isomer of 4-propylaniline has been measured to be 550 ± 5 cm{sup −1} in the D{sub 0} state, 496 ± 5 cm{sup −1} in the S{sub 1} state, and 467 ± 5 cm{sup −1} in the neutral ground state, S{sub 0}.

  12. Energy conservation potentials in the countries of Central and Eastern Europe - an expose of theses; Die Energiespeicherpotentiale in den Laendern Mittel- und Osteuropas - eine Darstellung der Thesen

    Energy Technology Data Exchange (ETDEWEB)

    Riesner, W. [Hochschule fuer Technik, Wirtschaft und Sozialwesen Zittau/Goerlitz FH, Zittau (Germany)

    1996-07-01

    The report compares western and eastern Europe in terms of their supply with fossil energy, the development of their primary and end-use energy consumption, and the development of their gross power generation. The technical state of energy conversion plants and electrothermal power plants, Russia`s energy conservation potential, and the efficacy of measures for enhancing electric energy efficiency in the Ukraine are described. Finally, a comparison of energy input coefficients and energy costs between the old and new federal states of Germany is made. (DG) [Deutsch] Bezueglich der Versorgung mit fossiler Energie, der Entwicklung des Primaer- und Endenergieverbrauchs und der Entwicklung der Brutto-Stromerzeugung werden West- und Osteuropa miteinander verglichen. Der technische Stand der Energieumwandlungsanlagen und der Elektrowaermeanlagen sowie das Energieeinsparungspotential in Russland und die Effektivitaet von Massnahmen zur Elektroenergieeffizienzsteigerung in der Ukraine werden dargestellt. Schliesslich erfolgt ein Vergleich der Energieintensitaets- und Energiekosten zwischen den alten und neuen Bundeslaendern der BRD. (DG)

  13. CoPt and FePt magnetic alloys grown on van der Waals WSe{sub 2}(0001) surfaces and on arrays of SiO{sub 2} spherical particles

    Energy Technology Data Exchange (ETDEWEB)

    Makarov, Denys

    2008-06-06

    Modern magnetic recording is based on usage of hard magnetic alloys as a recording media. In order to increase the areal storage density (number of stored bits per square inch), materials with a high value of magnetic anisotropy are required to stabilize the direction of the magnetization and thus satisfy the criteria of thermal stability. The magnetic alloy currently used for hard disk drive production is a granular CoCrPt:SiO2 alloy with a grain size of approximately 7 nm and an anisotropy constant of about 0.4 MJ/m{sup 3}. However, the predicted limit of the highest achievable areal density of this type of granular media is 500-600 Gbit/in{sup 2}. To satisfy the demand of higher densities, new magnetic alloys have to be introduced. The most promising candidates for future ultra-high density magnetic recording applications are chemically L10 ordered FePt and CoPt alloys with anisotropy constants of about 10 MJ/m{sup 3} and 3 MJ/m{sup 3}, respectively. In order to obtain a high value of uniaxial magnetic anisotropy, the substrate temperature during molecular beam epitaxy or sputtering deposition has to be higher than 500 C. For practical use in industrial applications the ordering temperature of the FePt and CoPt alloys has to be reduced. One of the promising approaches to reduce the ordering temperature is related to the enhancement of the adatom mobility by growing the alloy on the chemically saturated surface. In this regard an attempt to reduce the ordering temperature of the CoPt alloy with equiatomic composition was performed in the scope of present work by growing the CoPt alloy on van der Waals WSe{sub 2}(0001) substrates. Moreover, an increase in data density can be gained using the concept of patterned media, where an information unit (bit) is stored in a single nanostructure. The most attractive way to produce patterned magnetic media for ultra-high density magnetic recording applications is based on self-assembly of the magnetic nanostructures. In this

  14. Sign change in the net force in sphere-plate and sphere-sphere systems immersed in nonpolar critical fluid due to the interplay between the critical Casimir and dispersion van der Waals forces.

    Science.gov (United States)

    Valchev, Galin; Dantchev, Daniel

    2017-08-01

    We study systems in which both long-ranged van der Waals and critical Casimir interactions are present. The latter arise as an effective force between bodies when immersed in a near-critical medium, say a nonpolar one-component fluid or a binary liquid mixture. They are due to the fact that the presence of the bodies modifies the order parameter profile of the medium between them as well as the spectrum of its allowed fluctuations. We study the interplay between these forces, as well as the total force (TF) between a spherical colloid particle and a thick planar slab and between two spherical colloid particles. We do that using general scaling arguments and mean-field-type calculations utilizing the Derjaguin and the surface integration approaches. They both are based on data of the forces between two parallel slabs separated at a distance L from each other, confining the fluctuating fluid medium characterized by its temperature T and chemical potential μ. The surfaces of the colloid particles and the slab are coated by thin layers exerting strong preference to the liquid phase of the fluid, or one of the components of the mixture, modeled by strong adsorbing local surface potentials, ensuring the so-called (+,+) boundary conditions. On the other hand, the core region of the slab and the particles influence the fluid by long-ranged competing dispersion potentials. We demonstrate that for a suitable set of colloids-fluid, slab-fluid, and fluid-fluid coupling parameters, the competition between the effects due to the coatings and the core regions of the objects involved result, when one changes T, μ, or L, in sign change of the Casimir force (CF) and the TF acting between the colloid and the slab, as well as between the colloids. This can be used for governing the behavior of objects, say colloidal particles, at small distances, say in colloid suspensions for preventing flocculation. It can also provide a strategy for solving problems with handling, feeding

  15. Sign change in the net force in sphere-plate and sphere-sphere systems immersed in nonpolar critical fluid due to the interplay between the critical Casimir and dispersion van der Waals forces

    Science.gov (United States)

    Valchev, Galin; Dantchev, Daniel

    2017-08-01

    We study systems in which both long-ranged van der Waals and critical Casimir interactions are present. The latter arise as an effective force between bodies when immersed in a near-critical medium, say a nonpolar one-component fluid or a binary liquid mixture. They are due to the fact that the presence of the bodies modifies the order parameter profile of the medium between them as well as the spectrum of its allowed fluctuations. We study the interplay between these forces, as well as the total force (TF) between a spherical colloid particle and a thick planar slab and between two spherical colloid particles. We do that using general scaling arguments and mean-field-type calculations utilizing the Derjaguin and the surface integration approaches. They both are based on data of the forces between two parallel slabs separated at a distance L from each other, confining the fluctuating fluid medium characterized by its temperature T and chemical potential μ . The surfaces of the colloid particles and the slab are coated by thin layers exerting strong preference to the liquid phase of the fluid, or one of the components of the mixture, modeled by strong adsorbing local surface potentials, ensuring the so-called (+,+) boundary conditions. On the other hand, the core region of the slab and the particles influence the fluid by long-ranged competing dispersion potentials. We demonstrate that for a suitable set of colloids-fluid, slab-fluid, and fluid-fluid coupling parameters, the competition between the effects due to the coatings and the core regions of the objects involved result, when one changes T , μ , or L , in sign change of the Casimir force (CF) and the TF acting between the colloid and the slab, as well as between the colloids. This can be used for governing the behavior of objects, say colloidal particles, at small distances, say in colloid suspensions for preventing flocculation. It can also provide a strategy for solving problems with handling, feeding

  16. Stationary battery storage of energy transition a central component; Stationaere Batteriespeicher der Energiewende eine zentrale Komponente

    Energy Technology Data Exchange (ETDEWEB)

    Vetter, Matthias; Lux, Stephan [Fraunhofer-Institut fuer Solare Energiesysteme ISE, Freiburg (Germany)

    2017-01-15

    In a regenerative energy system with strong fluctuations in electricity production, the importance of short-term storage is increasing - on the one hand, in order to optimal need-oriented use of the energy supply, on the other hand, at any time to ensure a high network quality. The present overview of stationary battery storage shows how important it will be especially in the area of larger storage facilities with direct link to regenerative power plants, as a district storage or in the industry. [German] In einem regenerativen Energiesystem mit starken Fluktuationen der Stromproduktion nimmt die Bedeutung der Kurzzeitspeicherung zu - einerseits, um das Energieangebot bedarfsgerecht optimal zu nutzen, andererseits, um zu jedem Zeitpunkt eine hohe Netzqualitaet zu gewaehrleisten. Der vorliegende Ueberblick ueber stationaere Batteriespeicher zeigt, wie wichtig vor allem der Bereich groesserer Speicher in direkter Koppelung mit regenerativen Kraftwerken, als Quartiersspeicher oder im Gewerbe sein wird.

  17. What costs the development of renewable energies in power generation actually?; Was kostet der Ausbau erneuerbarer Energien in der Stromerzeugung tatsaechlich?

    Energy Technology Data Exchange (ETDEWEB)

    Nitsch, Joachim

    2013-03-30

    Additional costs of the energy transition can only be termed when the present state of the power system is considered as a benchmark for future raised previous achievements. An energy policy that has an effective climate protection goal, must endeavor to change the market design of the energy market so as to align the price signals at the expense of those technologies that are able to provide energy without emissions and significant use of fossil resources. The derivable overall economic benefits of energy transition is significant. This is illustrated by the example of the differential cost for the annex of renewable energies in the electricity sector. A further development of renewable energy sources in combination with an effective electricity market design leads to an overall economic benefit of around 460 billion Euros in 2050. [German] Von zusaetzlichen Kosten der Energiewende kann nur gesprochen werden, wenn der heutige Zustand des Energiesystems als Massstab fuer zukuenftig aufzubringende Vorleistungen betrachtet wird. Eine Energiewende, die einen effektiven Klimaschutz zum Ziel hat, muss jedoch bestrebt sein, das Marktdesign des Energiemarkts so zu veraendern, dass sich die Preissignale an den Kosten derjenigen Technologien ausrichten, die in der Lage sind, Energie emissionsfrei und ohne wesentliche Inanspruchnahme fossiler Ressourcen bereitzustellen. Der daraus ableitbare gesamtwirtschaftliche Nutzen der Energiewende ist erheblich. Es wird hier am Beispiel der Differenzkosten des Zubaus erneuerbarer Energien im Stromsektor erlaeutert. Ein konsequenter weiterer Erneuerbare Energien-Zubau in Kombination mit einem effektiven Strommarktdesign fuehrt zu einem gesamtwirtschaftlichen Nutzen von rund 460 Mrd. Euro im Jahr 2050.

  18. The contributions of sociology and politology to energy practice; Der Beitrag der Soziologie und der Politologie fuer die Energiepraxis

    Energy Technology Data Exchange (ETDEWEB)

    Gloor, D.; Meier, H. [cultur prospectiv, Zurich (Switzerland)

    1996-02-01

    In the present investigation, the position of research in the field of sociology and politology in the area of energy politics is presented and the additional research requirement is explained. In order to demonstrate the possible usefulness of the social science knowledge in the energy world, the report was also discussed at a workshop with scientists and energy experts. (author) figs., tabs., refs.

  19. Energy and the public as viewed by the World Energy Conference. Energie und Oeffentlichkeit aus der Sicht der WEK

    Energy Technology Data Exchange (ETDEWEB)

    Wiedemann, P.M. (Kernforschungsanlage Juelich GmbH (Germany, F.R.). Programmgruppe Technik und Gesellschaft); Jungermann, H. (Technische Univ. Berlin (Germany, F.R.). Inst. fuer Psychologie)

    1989-09-01

    The committee 'Energy and the Public', set up by the World Energy Conference, at this year's meeting of the WEK presented a comparative international study on the attitude of the public towards systems of energy production, respectively energy supply. Attitudes towards a certain energy system depend on different aspects: With nuclear energy it is above all the safety aspect; for the rest, environmental-protection and economic aspects are important. But the conflict between materialistic and postmaterialistic values also influences people's energy-political convictions. What this study documents is the origin of a world-wide problem-consciousness that energy policy has to contend with if it wants to be economically, environmentally, and socially compatible. (orig./UA).

  20. Thermal response in van der Waals heterostructures

    KAUST Repository

    Gandi, Appala; Alshareef, Husam N.; Schwingenschlö gl, Udo

    2016-01-01

    We solve numerically the Boltzmann transport equations of the phonons and electrons to understand the thermoelectric response in heterostructures of M2CO2 (M: Ti, Zr, Hf) MXenes with transition metal dichalcogenide monolayers. Low frequency optical

  1. van der Waals interaction of excited media

    International Nuclear Information System (INIS)

    Sherkunov, Yury

    2005-01-01

    The Casimir interaction between two media of ground-state atoms is well described with the help of the Lifshitz formula depending upon the permittivity of the media. We will show that this formula is in contradiction with experimental evidence for excited atoms. We calculate the Casimir force between two atoms if one or both of them are excited. We use methods of quantum electrodynamics specially derived for the problem. It enables us to take into account the excited-state radiation widths of atoms. Then we calculate the force between the excited atom and medium of ground-state atoms. The results are in agreement with the ones obtained by other authors who used perturbation theory or linear response theory. Generalization of our results to the case of the interaction between two media of excited atoms results in a formula, which is in not only in quantitative, but in qualitative contradiction with the Lifshitz formula. This contradiction disappears if the media of ground-state atoms are considered. Moreover, our result does not include the permittivity of the media. It includes a quantity which differs from the permittivity only for excited atoms. The main features of our results are as follows. The interaction is resonant, the force may be either attractive or repulsive depending on the resonant frequencies of the atoms of different media, and the value of the Casimir force may be several orders of magnitude lager than that predicted by the Lifshitz formula. The features mentioned here are in agreement with known experimental and theoretical evidence obtained by many authors for the interaction of a single excited atom with dielectric media

  2. Possible emissions from electricity generation from geothermal energy; Moegliche Emissionen bei der Stromerzeugung aus Geothermie

    Energy Technology Data Exchange (ETDEWEB)

    Heberle, Florian; Bruggemann, Dieter [Bayreuth Univ. (Germany). Lehrstuhl fuer Technische Thermodynamik und Transportprozesse (LTTT)

    2013-03-15

    Electricity from geothermal energy in the low temperature range can be efficiently recovered if power plant processes are used with organic working fluids. It is inevitable that a small part of the sometimes harmful fluids leaking from the plant - a conflict in the development of climate-friendly renewable energy actually. A short report of the Centre for Energy Technology at the University of Bayreuth, on behalf of UBA quantifies the emissions of fluorinated hydrocarbons for different development scenarios and emission rates. [German] Strom aus Erdwaerme im Niedertemperaturbereich kann effizient gewonnen werden, wenn Kraftwerksprozesse mit organischen Arbeitsmedien einsetzt werden. Dabei ist es nicht zu vermeiden, dass ein kleiner Teil der mitunter klimaschaedlichen Fluide, aus den Anlagen entweicht - ein Zielkonflikt beim Ausbau der eigentlich klimaschonenden erneuerbaren Energie. Ein Kurzgutachten des Zentrums fuer Energietechnik der Universitaet Bayreuth im Auftrag des UBA quantifiziert die Emissionen fluorierter Kohlenwasserstoffe fuer verschiedene Ausbauszenarien und Emissionsraten.

  3. Energy and the future: Sustainable methods of energy use from passive architecture to fusion. Lectures; Energie und Zukunft: Zukunftsweisende Methoden der Energienutzung vom Passivhaus bis zur Fusion. Vortraege

    Energy Technology Data Exchange (ETDEWEB)

    Nahm, W.; Schultze, K. [eds.

    1998-12-31

    In the run-up to the Kyoto conference, there is far-reaching agreement that the world energy industry needs to be reconstructed by the middle of the next century if a climate catastrophe is to be avoided. But how this goal can be reached is controversial. The risks involved are described in contributions concerned with German energy policy, the insurance sector, and scenarios for mitigating carbon dioxides on the basis of the Ikarus model. But the focus of this annual report of DPG`s task force Energy is on reports on longer-term technologies and methods. Two papers describe the state of the art of fusion research. In the conventional energy sector, high-efficiency absorption-type refrigerators and thermal engines, and fuel conservation through low-cost passive architecture are dealt with inter alia. Other lectures report on the state of solar energy utilization and process chains in the hydrogen-based economy. Five papers are individually listed in the Energy database. (orig.) [Deutsch] Im Vorfeld der Konferenz von Kyoto besteht weitgehende Einigkeit, dass die Weltenergiewirtschaft bis zur Mitte des naechsten Jahrhunderts umgestaltet werden muss, um eine Klimakatastrophe zu verhindern. Der Weg dahin ist umstritten. Seine Risiken kommen in Beitraegen zur deutschen Energiepolitik, zur Versicherungswirtschaft und zu Szenarien der Minderung der CO{sub 2}-Emissionen auf der Basis des Ikarus-Modells zum Ausdruck. Im Mittelpunkt des Jahresbandes des Arbeitskreises Energie der DPG stehen diesmal jedoch Berichte ueber laengerfristig angelegte Technologien und Methoden. Zwei Beitraege berichten ueber den Stand der Fusionsforschung. Im konventionellen Bereich geht es u.a. um hocheffiziente Absorptionsmaschinen zur Versorgung mit Kaelte und Waerme und um die Brennstoffeinsparung durch kostenguenstige Passivhaeuser. Andere Vortraege berichten ueber den Stand der Nutzung der Sonnenenergie und Prozessketten in der Wasserstoffwirtschaft. Fuer die Datenbank Energy wurden fuenf

  4. Reliable energy supply. The new measuring of the world; Energiesicherheit. Die neue Vermessung der Welt

    Energy Technology Data Exchange (ETDEWEB)

    Mueller-Kraenner, S.

    2007-07-01

    The author presents a convincing final speech for a cooperative energy policy in an European frame, which supplies our economy with energy from different sources: payable, nonpolluting, reliable. The main topics are: what is reliability of energy supply; new measuring of the world during exploitation of new energy resources; energy superpower Russia; way up of Asia; common European energy policy; the defence of the last paradise's; ways out of dependency - sun or atom; the power of right and the diplomacy of the future. (GL) [German] Beim Run auf die letzten Energieressourcen wird derzeit die Welt neu vermessen. Die internationalen Machtverhaeltnisse verschieben sich entlang der Frage, wer die Ressourcen und den Zugang zum Weltmarkt kontrolliert. Das neue Sorgenkind der Weltgemeinschaft heisst Energiesicherheit. Der Begriff meint nicht nur die sichere und bezahlbare Versorgung mit Energie, sondern eine Politik, die im Kampf um Rohstoffe nicht neue Konflikte schafft und die Umwelt schaedigt. Was bedeutet es, wenn Russland die neue Erdgaspipeline durch die Ostsee fuehren will, ueber Meeresboden, in dem die Giftgasgranaten zweier Weltkriege liegen? Gibt es eine Alternative zu der gefaehrlichen Grossmachtpolitik, die Laender wie China, die USA und Russland derzeit verfolgen? Als Antwort auf die weltweite Energiekrise plaediert Mueller-Kraenner fuer eine kooperative Energiepolitik im europaeischen Rahmen, die unsere Wirtschaft mit Energie aus unterschiedlichen Quellen versorgt: bezahlbar, umweltfreundlich, sicher. (orig.)

  5. SOLID-DER. Reaching large-scale integration of Distributed Energy Resources in the enlarged European electricity market

    International Nuclear Information System (INIS)

    Van Oostvoorn, F.; Ten Donkelaar, M.

    2007-05-01

    The integration of DER (distributed energy resources) in the European electricity networks has become a key issue for energy producers, network operators, policy makers and the R and D community. In some countries it created already a number of challenges for the stability of the electricity supply system, thereby creating new barriers for further expansion of the share of DER in supply. On the other hand in many Member States there exists still a lack of awareness and understanding of the possible benefits and role of DER in the electricity system, while environmental goals and security of supply issues ask more and more for solutions that DER could provide in the future. The project SOLID-DER, a Coordination Action, will assess the barriers for further integration of DER, overcome both the lack of awareness of benefits of DER solutions and fragmentation in EU R and D results by consolidating all European DER research activities and report on its common findings. In particular awareness of DER solutions and benefits will be raised in the new Member States, thereby addressing their specific issues and barriers and incorporate them in the existing EU DER R and D community. The SOLID-DER Coordination Action will run from November 2005 to October 2008

  6. Mass and energy budget of the northern hemisphere. Der Massen- und Energiehaushalt der Nordhemisphaere

    Energy Technology Data Exchange (ETDEWEB)

    Hacker, J M

    1981-01-01

    Seasonal budgets of moist static energy, dry static energy, latent energy, and mass m are calculated for mass-equal finite elements (boxes) over the northern hemisphere. For this purpose the hemispheric atmosphere is divided into 4 meridional belts, 12 zonal sectors and 4 vertical layers, which results in 48 atmospheric columns and a total of 192 boxes.

  7. Influencing energy consumption in public buildings - methodology and experience; Beeinflussung der Nutzer in oeffentlichen Gebaeuden - Methoden und Erfahrungen

    Energy Technology Data Exchange (ETDEWEB)

    Muno, P.

    2000-07-01

    In public buildings energy consumption and the attitude towards it depends in the most diverse fields upon the consumer hinself. Public buildings are to serve as examples for developing strategies to save energy on the consumer's side. Methods and experience of 21 years of energy management are to be reported on through which a reduction of energy consumption of approx. 20% has been achieved. (orig.) [German] Die Energieanwendung, der Umgang mit Energie in oeffentlichen Gebaeuden ist in verschiedensten Bereichen abhaengig vom Verhalten der Nutzer. Dieses Nutzerverhalten in Richtung Energieeinsparung zu beeinflussen und zu aendern, bietet neben der Verringerung des Energieverbrauchs und der CO{sub 2}-Emissionen den Vorteil niedrigerer Energiekosten. Methoden und Erfahrungen dazu liegen vor, d.h. Energieeinsparung durch nichtinvestive Massnahmen. Ein wichtiges Potential, nicht zuletzt wegen der knapper werdenden Energie-Ressourcen und oeffentlichen Mittel. (orig.)

  8. New structure of the boundary conditions of energy law and communalisation of electricity supply; Neuordnung der energierechtlichen Rahmenbedingungen und Kommunalisierung der Elektrizitaetsversorgung

    Energy Technology Data Exchange (ETDEWEB)

    Lang, G.

    1993-06-01

    Points relating to economic policy in the German energy policy are shaped not only by national and supranational legislative powers, but also to a large extent by the local authorities. The areas under local authority are set out at a country level, illustrating a further development of the ``Germany law governing local authorities`` in 1935. Many areas have not hesitated to use their powers in establishing their own supply utilities. The communalisation of the energy supply brings it once again to the forefront of discussions; it represents strengthened founding opportunities as well as the decentralisation of the power plant structure. This study aims to illustrate and provide an economic interpretation of the fourth and fifth regulations on hindrances to competition against the background of the present intervention system and current market structure of the energy sector (chapter 2 and 3). Further to that, the improvements of local authority`s opportunities to construct their own electricity production capacity in the new framework are explored, and the likely economic consequences (chapter 4). A summary and evaluation of the results is given in chapter 5. (UA) [Deutsch] Wirtschaftspolitische Weichenstellungen in der Energiepolitik werden in der BRD nicht nur von den nationalen und supranationalen Gesetzgebungsinstanzen, sonder in sehr hohem Ausmass auch von den Kommunen gepraegt. Der ordnungspolitische Handlungsspielraum der Kommunen wird dabei von den Gemeindeordnungen der jeweiligen Bundeslaender festgelegt, die eine Fortentwicklung der ``Deutschen Gemeindeordnung`` von 1935 darstellen. Viele Gemeinden haben nicht gezoegert, diese Handlungsmoeglichkeiten insbesondere durch die Gruendung von eigenen Versorgungsunternehmen auszunuetzen. Die Kommunalisierung der Energieversorgung steht jetzt wieder im Mittelpunkt vieler Diskussionen, wobei nicht nur eine verstaerkte Gruendungsaktivitaet als solche, sondern darueber hinaus eine Dezentralisierung der

  9. Breaking up monopolistic structures in the Internal Market. Internationalization and globalization in the energy supply sector of the European Union; Vielfalt in der Einheit. Internationalisierung und Globalisierung in der europaeischen Energieversorgung

    Energy Technology Data Exchange (ETDEWEB)

    Schafhausen, F. [Ministerialrat im Bundesministerium fuer Umwelt, Naturschutz und Reaktorsicherheit, Berlin (Germany)

    2001-10-01

    The European Commission and its efforts for breaking up monopolistic structures in the network energy sector of the EU are reviewed. (orig./CB) [German] Internationalisierung und Globalisierung sind Schlagworte, die heute jeder nutzt. In der Regel werden Prozesse, die mit diesen Attributen versehen werden, mit der Vorstellung von einer Vereinheitlichung verbunden und deshalb vielfach auch abgelehnt. Europaeisierung und Internationalisierung charakterisieren auf der europaeischen Ebene nunmehr bereits seit einigen Jahren Entwicklungen auf Maerkten, die in der Vergangenheit traditionell von Monopolen gepraegt waren. Die Europaeische Kommission bemueht sich mit Beharrlichkeit, verkrustete Strukturen in der leitungsgebundenen Energieversorgung aufzubrechen und die Kraefte des Marktes zum Nutzen der Verbraucher einzusetzen. (orig.)

  10. Risk energy transition. Ways out of the impasse; Risiko Energiewende. Wege aus der Sackgasse

    Energy Technology Data Exchange (ETDEWEB)

    Kleinknecht, Konrad [Muenchen Univ., Garching (Germany). Fakultaet fuer Physik

    2015-07-01

    The exit of the use of nuclear energy in Germany, it was decided in the summer of 2011 in a rush. Now it is becoming obvious that there is no realistic plan for the conversion of energy supply in the envisaged deadline of ten years. For the conversion of our entire power supply and therefore our economy the period is too short. It lacks a robust empirical reason that have to deal with the issues of security of supply, the affordability, the impact on economic development and social justice. Thus, this treansition threatens to fail at their contradictions. Konrad Kleinknecht tries in his book, to name the problems and to find answers. For him, arise the following questions: What are our opportunity to replace with wind and solar power to replace a part of the power supply? What power sources provide secured capacity? Can we dispense with coal-fired plants? Do we need new power lines? How power may be stored? How real is the risk of blackouts in windless nights? Will the power prices continue to rise? Can be avoided the major risks of the energy transition with a fundamental reform of the Renewable Energies Act (EEG)? The power supply must serve the common good and benefit the industrial site Germany. A blackout would be a disaster for the whole country, it must be avoided at all events. How can we manage this, the author present in his evocative book. [German] Der Ausstieg aus der Nutzung der Kernenergie in Deutschland wurde im Sommer 2011 im Eiltempo beschlossen. Jetzt zeigt sich, dass es keinen realistischen Plan fuer den Umbau der Energieversorgung in der vorgesehenen Frist von zehn Jahren gibt. Fuer die Umstellung unserer gesamten Stromversorgung und damit unserer Wirtschaft ist der Zeitraum zu kurz. Es fehlt eine belastbare empirische Begruendung, die Fragen der Versorgungssicherheit, der Finanzierbarkeit, der Auswirkungen auf die wirtschaftliche Entwicklung und die soziale Gerechtigkeit behandeln muesste. Somit droht diese Wende an ihren Widerspruechen zu

  11. Operation management systems in the energy economy in `97; Betriebsmanagement-Systeme in der Energiewirtschaft `97

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-12-31

    VDI Report 1310 contains the lectures held at the congress on ``Operation management systems in the energy economy `97`` in Wuerzburg on 12 and 13 March 1997. Operation management systems, beside fulfilling several other functions, work with the input they receive from plant management systems. They analyse and condense characteristic values, facilitate optimal utilisation of all resources, and supply in-depth information for the preparation of the management`s strategic decisions. This information concerns the analysis of plant characteristics, monitoring of the service life of heavily loaded plant components, preparation of balances, planning of maintenance and repair measures, purchase, and materials management. The purpose of the congress was to point out developments and present and discuss practical examples from the following areas: power plant, energy network, energy supply for municipalities and industry. [Deutsch] Der VDI-Bericht 1310 enthaelt die Vortraege der gleichnamigen Tagung, die am 12. und 13. Maerz 1997 in Wuerzburg stattfand. Betriebsfuehrungssysteme basieren auf dem Input von Anlagenfuehrungssystemen und uebernehmen weitergehende Aufgaben. Sie analysieren und verdichten Kennwerte, ermoeglichen den optimalen Einsatz aller Betriebsmittel und stellen vertiefte Informationen zur Vorbereitung strategischer Entscheidungen fuer das Management zur Verfuegung. Dabei handelt es sich um die Analyse von Anlagenkennwerten, die Lebensdauerueberwachung hochbelasteter Anlagenteile, das Erstellen von Bilanzen, die Planung von Wartungs- und Instandhaltungsmassnahmen bis hin zum Einkauf und der Materialwirtschaft. Aufgabe der Tagung war es, Entwicklungen aufzuzeigen und praktische Beispiele aus den Sektoren Kraftwerk, Energienetze, kommunale Versorgung und Industrie darzustellen und zu diskutieren. (orig./RHM)

  12. Temperature dependence of the dielectric permittivity of CaF{sub 2}, BaF{sub 2} and Al{sub 2}O{sub 3}: application to the prediction of a temperature-dependent van der Waals surface interaction exerted onto a neighbouring Cs(8P{sub 3/2}) atom

    Energy Technology Data Exchange (ETDEWEB)

    Passerat de Silans, Thierry; Maurin, Isabelle; Chaves de Souza Segundo, Pedro; Saltiel, Solomon; Gorza, Marie-Pascale; Ducloy, Martial; Bloch, Daniel [Laboratoire de Physique des Lasers, UMR 7538 du CNRS et de l' Universite Paris 13, 99 Avenue JB Clement, Villetaneuse (France); De Sousa Meneses, Domingos; Echegut, Patrick [CNRS, UPR 3079 CEMHTI, 1D Avenue de la Recherche Scientifique, F-45071 Orleans Cedex 2 (France)], E-mail: daniel.bloch@univ-paris13.fr

    2009-06-24

    The temperature behaviour in the range 22-500 deg. C of the dielectric permittivity in the infrared range is investigated for CaF{sub 2}, BaF{sub 2} and Al{sub 2}O{sub 3} through reflectivity measurements. The dielectric permittivity is retrieved by fitting reflectivity spectra with a model taking into account multiphonon contributions. The results extrapolated from the measurements are applied to predict a temperature-dependent atom-surface van der Waals interaction. We specifically consider as the atom of interest Cs(8P{sub 3/2}), the most relevant virtual couplings of which fall in the range of thermal radiation and are located in the vicinity of the reststrahlen band of fluoride materials.

  13. On the genesis and accuracy of the energy consumption data of the housing industry; Zur Genese und Genauigkeit der Energieverbrauchsdaten der Wohnungswirtschaft

    Energy Technology Data Exchange (ETDEWEB)

    Vogler, Ingrid [GdW Bundesverband deutscher Wohnungs- und Immobilienunternehmen e.V., Berlin (Germany)

    2016-08-01

    Only the measured power consumption can show us whether commitment and investments in energy efficiency have been successful. We can expect before as much as we want (and expect we must, because otherwise no viable concept comes about). But only the measured consumption shows whether the plan ws successfully. This depends on the final energy, where the system losses and the type of use are included. What use is the best energy saving concept, if despite large investments of energy consumption will not fall as planned? The housing industry recorded since 2007 every two years energy consumption data, presented at the annual press conferences and published in ''Data and Trends''. The following explains, what data is collected, how the characteristic value is formed and how accurate the results are. [German] Nur der gemessene Energieverbrauch kann uns zeigen, ob Engagement und Investitionen in Energieeffizienz erfolgreich waren. Wir koennen vorher rechnen so viel wir wollen (und rechnen muessen wir, weil sonst kein tragfaehiges Konzept zustande kommt). Aber erst der gemessene Verbrauch zeigt, ob der Plan erfolgreich war. Dabei kommt es auf die Endenergie an, d.h. die Systemverluste und die Art der Nutzung sind enthalten. Was nutzt das beste Energieeinsparkonzept, wenn trotz hoher Investitionen der Energieverbrauch nicht wie geplant sinkt? Die Wohnungswirtschaft erfasst seit 2007 alle zwei Jahre Energieverbrauchsdaten, die anlaesslich der Jahrespressekonferenzen vorgestellt und in ''Daten und Trends'' veroeffentlicht werden. Im Folgenden wird erlaeutert, welche Daten erfasst werden, wie die Kennwertbildung erfolgt und wie genau die Ergebnisse sind.

  14. East German power plants: New concepts for the power and energy supply; Ostdeutscher Kraftwerkspark: Neugestaltung der Kraft- und Waermeversorgung

    Energy Technology Data Exchange (ETDEWEB)

    Bald, A [Fossil Befeuerte Kraftwerke Inland, Bereich Energieerzeugung (KWU), Siemens AG (Germany)

    1994-10-01

    The enhancement of the energy economy plays the key role for the economic and ecological sanitation of the New Laender. Due to the bad condition sanitation mostly means new construction. The energy economy, the manufacturing industry and the public administration have successfully met this challenge. The programme has been launched, nearly all key projects have been given to contractors, the majority has already been realised and the first plants have already been connected to the network. Due to the performance that has been achieved so far, the following statement can already be made today. At the end of the decade the New Laender will have the most modern power and thermal energy supply in the world. Hence the industrial site eastern Germany gains an attractiveness that does not have to fear the international competition. Apart from strong impetus for economic growth and employment the environmentally friendly energy supply will lead to a considerable improvement of the life quality of approx. 16 million people. (orig.) [Deutsch] Bei der oekonomischen und oekologischen Gesundung der neuen Bundeslaender faellt der Sanierung der Energiewirtschaft eine Schluesselrolle zu. Wegen der schlechten Substanz kann Sanierung zumeist nur Neubau heissen. Dieser Herausforderung haben sich Energiewirtschaft, Herstellerindustrie und oeffentliche Verwaltung erfolgreich gestellt. Das Ausbauprogramm ist auf den Weg gebracht, fast alle Schluesselprojekte sind vergeben, die meisten mittlerweile in der Realisierung, und die ersten Anlagen sind sogar schon am Netz. Angesichts des bisher Geleisteten laesst sich bereits heute feststellen: Ende des Jahrzehnts werden die neuen Bundeslaender ueber die modernste Strom- und Waermeversorgung der Welt verfuegen. Der Wirtschaftsstandort Ostdeutschland gewinnt damit eine Attraktivitaet, die international keinen Vergleich zu scheuen braucht. Neben kraeftigen Wachstums- und Beschaeftigungsimpulsen wird der umweltfreundliche Neuaufbau der

  15. Excessive regulatory control of the Internal Market in energy must be prevented; EU-Ueberregulierung der Energiemaerkte verhindern.

    Energy Technology Data Exchange (ETDEWEB)

    Bonse-Geuking, W. [CDU e.V., Berlin (Germany). Wirtschaftsrat; Veba Oel AG, Duesseldorf (Germany); Erdmann, G. [Technische Univ. Berlin (Germany)

    2001-07-01

    Brief discussion of aspects of the Greenbook of the European Commission on ensured continuity of energy supply. (orig./CB) [German] Inhalt: Versorgungssicherheit nicht durch steigende Energieimporte gefaehrdet - Politische Stabilisierung der Energiepreise schlaegt fehl - Neue buerokratische Regulierungsinstitutionen fuer Strom und Gas verhindern - Hoechstsaetze fuer steuerliche Belastung in der EU notwendig - Bestehendes Instrumentarium fuer Versorgungssicherung und Umweltschutz ausreichend. (orig./CB)

  16. Economics of the energy economy; Oekonomie der Energiewirtschaft

    Energy Technology Data Exchange (ETDEWEB)

    Henrichs, Birgit

    2008-11-15

    The series designed by the Federal Association of Energy and Water Economy (BDEW) presents the topic energy by means of an interdisciplinary way in seven magazines. Each magazine is dedicated to important sub-topics. The series does not only address teachers of subjects in the field of natural sciences like physics, biology and chemistry but also teachers of the subjects social studies, geography, work studies and technology of the forms 5 - 10. The present seventh magazine of the study sequence is dedicated to the subject economics of the energy economy. The following aspects are described: the history of energy supply by pipelines, from a monopoly to competition, the electric power and gas market and its mechanism, basic elements of the energy policy, the role of the energy economy in the overall economy as well as perspectives of the world energy supply. (orig./RHN)

  17. International comparison of energy taxation. Internationaler Vergleich der Energiebesteuerung

    Energy Technology Data Exchange (ETDEWEB)

    Perdelwitz, D; Schafhausen, F

    1980-01-01

    To reach energy-political goals, financial-political measures are the best instruments to be used. With the help of tax exemption, subsidies, and governmental financial support, and by means of additional taxes (energy taxes) to make certain energy sources more expensive the structures of energy consumption can be changed. Even political goals of environment protection can be realised by means of such measures. In this investigation, the tax regulations leading to a fiscal burden of the energy consumption are comprehended and analysed as a precondition to realise these measures. In the investigation, all member countries of the EC are included, as it is taken as a fact that a successful energy and economy policy can only be coordinated on the basis of the European Communities.

  18. Saving energy in the baking industry. Energiesparen in der Baeckerei

    Energy Technology Data Exchange (ETDEWEB)

    1992-04-01

    Measures for energy conservation and rational energy use have been given priority in almost all sectors of our economy. Between July and December 1991, 40 bakeries were studied for their energy consumptions in a study commissioned by BEWAG/EBAG in Berlin. Most bakeries will have to reckon with annual turnovers which will not rise as they used to. This brochure explains those measures which are best suited to use electric power in the business effectively to save energy, to lower costs and to reduce pollution. (orig./UA)

  19. Wind energy utilisation. 7. enl. and compl. rev. ed.; Nutzung der Windenergie

    Energy Technology Data Exchange (ETDEWEB)

    Heier, Siegfried [Kassel Univ. (Germany)

    2016-07-01

    The use of wind energy register furthermore rapid technological advances. Intensive research efforts in scientific institutions and in industry have led to it that the plants are reliable high technology products today. An overview of these developments give the completely revised BINE reference-book. The focus is on technologies, concepts and the market development of the wind industry. Other topics include network integration, economy and current research perspectives as well as environmental balance and repowering. Planners, investors and students get an overview of the status and development of the technology, the economy and the legal framework. [German] Die Nutzung der Windenergie verzeichnet weiterhin rasante technologische Fortschritte. Intensive Forschungsanstrengungen an wissenschaftlichen Institutionen und in der Industrie haben dazu gefuehrt, dass die Anlagen heute zuverlaessige Hightech Produkte sind. Einen Ueberblick ueber diese Entwicklungen gibt das vollstaendig ueberarbeitete BINE-Fachbuch. Im Mittelpunkt stehen Technologien, Konzepte und die Marktentwicklung der Windbranche. Weitere Themen sind die Netzintegration, Wirtschaftlichkeit und aktuelle Forschungsperspektiven sowie Umweltbilanz und Repowering. Planer, Investoren und Studierende erhalten einen Ueberblick ueber Stand und Entwicklung der Technik, die Wirtschaftlichkeit sowie die rechtlichen Rahmenbedingungen.

  20. The energy turnaround in Switzerland; Die Energiewende der Schweiz

    Energy Technology Data Exchange (ETDEWEB)

    Vollrath, Klaus [Redaktionsbuero Klaus Vollrath, Aarwangen (Switzerland)

    2012-12-15

    Not only Germany, Switzerland, too, has opted for an energy turnaround to resolve the question as to its future electricity supply. The decision envisages the decommissioning without replacement of all five existing nuclear power plants. In the debate over possible alternative concepts we are seeing a violent clash between different energy policy positions within the population, the political realm and in the media. If one thing is sure, it is that it will not be cheap.

  1. Cuba - energy management in crisis. Kuba - Energiewirtschaft in der Krise

    Energy Technology Data Exchange (ETDEWEB)

    Lechuga Vilarino, R. (Hochschule fuer Technik, Wirtschaft und Sozialwesen (HTWS), Zittau/Goerlitz F-H (Germany)); Riesner, W. (Hochschule fuer Technik, Wirtschaft und Sozialwesen (HTWS), Zittau/Goerlitz F-H (Germany))

    1994-10-01

    In 1993, the drastic decline of the Cuban economy resulted in a partial revelation of socialistic economic principles. A crisis in energy supply brings big parts of agriculture and industry to a standstill caused by a lack of foreign exchange. Collapses in public traffic, daily power cut lasting hours show that the vulnerable spot of the island is exposed with the energy supply. Despite increasing own crude oil extraction (1993: 1.1 mio. t), lack in energy is drastic through dropped subsidies of the former Soviet Union as well as wanting crude oil supplies from this region (decrease of crude oil imports from previously 13 mio. t/a to 13 up to 4 mio. t/a). On the other hand, this critical situation has forced to save energy to better use national owned reserves. It is also planned to continue a nuclear power station concept blocked in 1992. In lack of an own fossil basis of ressources, the utilization of regeneration energy sources is increasingly considered with this bagasse in the centre. Nevertheless it is clear that the gap in energy coverage cannot be managed with this alone. (orig./UA)

  2. New jobs - renewable energies. Congress. Proceedings; Neue Arbeitsplaetze durch Erneuerbare Energien. Kongress ueber die wirtschaftlichen Chancen der oekologischen Energiewende. Konferenzband

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-07-01

    The number of jobs in the field of renewable energy sources is disproportionately high as compared to conventional energy sources. For example, the German wind industry has 30,000 jobs for a 3% share in power supply. According to the White Book on Renewable Energy Sources of the European Commission, the share of renewable energy sources is to be increased to 12% by 2010. This will mean 1.2 million new jobs. If the share is increased to 20%, 2 million new jobs will be created in the European Union according to an EUROSOLAR study. [German] Die erneuerbaren Energien haben im Verhaeltnis zu konventionellen Energietraegern ein ueberproportional hohes Arbeitsplatzangebot. So sind bereits heute in der deutschen Windenergiebranche, die zur Zeit etwa 3 Prozent des Stromverbrauchs deckt, 30000 Menschen beschaeftigt. Das Weissbuch der Europaeischen Kommission ueber erneuerbare Energien hat das Ziel formuliert, den Anteil der erneuerbaren Energien bis zum Jahr 2010 auf 12 Prozent zu steigern. Die Europaeische Kommission sieht damit die Schaffung von 1,2 Millionen Arbeitsplaetzen verbunden. Wenn der Anteil der erneuerbaren Energien in der Europaeischen Union auf 20 Prozent erhoeht wird, werden gemaess einer EUROSOLAR - Studie in der EU sogar 2 Millionen neue Arbeitsplaetze entstehen. (orig.)

  3. Solar energy systems in modernized buildings; Solarenergienutzung bei der Sanierung von Gebaeuden

    Energy Technology Data Exchange (ETDEWEB)

    Voss, K. [Fraunhofer-Inst. fuer Solare Energiesysteme, Freiburg (Germany). Gruppe Solares Bauen

    1998-02-01

    The statistics of residential buildings in Germany is of extraordinary distinctness: About 70% of the houses are more than 25 years old and the construction rate is about 1% per annum. In most neighbouring European countries the situation is similar. Predictions show that almost 60% of the building stock of the year 2020 is already erected today. The conclusions: The present building stock is essential for the burden of the environment not only today but also tomorrow. Measures saving energy and protecting the climate must include the already existing houses. Solar concepts especially suited for the renovation of old housing should be more promoted. Technically mature products, architecturally and economically attractive and integrated concepts and convincing examples of practical applications are prerequisites for successful advances into this direction. (orig.) [Deutsch] Die statistische Analyse des Bestands an Wohngebaeuden in Deutschland spricht eine deutliche Sprache: Rund 70% der Gebaeude sind aelter als 25 Jahre; die Neubaurate liegt um 1% pro Jahr. In den meisten europaeischen Nachbarlaendern ist die Situation vergleichbar. Eine Hochrechnung auf das Jahr 2020 belegt, dass schon heute knapp 60% des dann vorliegenden Gebaeudebestands existieren. Fazit: Der Gebaeudebestand von heute bestimmt die Umweltbelastung von heute und morgen. Massnahmen zur Energieeinsparung und fuer einen wirkungsvollen Klimaschutz muessen vordringlich am Gebaeudebestand ansetzen. Unter dem Blickwinkel einer Verbreitung der Solartechnik ist offensichtlich, dass Solarkonzepten, die speziell an die Belange der Sanierung im Bestand angepasst sind, eine grosse Bedeutung zukommt. Voraussetzungen fuer einen erfolgreichen Weg in diesen Markt sind technisch ausgereifte Produkte, architektonisch und wirtschaftlich attraktive Gesamtkonzepte sowie ueberzeugende Beispiele aus der Praxis. (orig.)

  4. Energy for Germany 2010. US energy policy; Energie fuer Deutschland 2010. Energiepolitik der USA

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-06-15

    This is a publication of the Weltenergierat-Deutschland e.V. (World Energy Council), Berlin, dealing with US energy policy. In particular, it presents the energy-political boundary conditions and challenges, the energy policy of the USA and an outlook to the future: While Obama's energy policy is giving room for transatlantic cooperations, obstacles will remain. There is a chapter on energy and the world, which goes into the following issues: World Energy Outlook 2009 of the International Energy Agency (IEA); Copenhagen from thew view of the World Energy Council; Desertec; CCS implementation worldwide; ''Yasun: ITT'' - Ecuador. The chapter on energy in Europe discusses the following subjects: Priorities of the energy policy of the new EU Commission; EEX and coupling points; the third EU energy package for the internal market; Green power certificates (EWI study); Nuclear power: New power plant construction projects and operating times of existing powerplants in Europe; EU directive on gas supply reliability; Regional cooperations for assuring reliability of supply. The final chapter informs on energy in Germany: Long-term geological storage of CO2 in Germany; Electromobility; Vulnerability and reliability of supply as indicators of assured energy supply. (orig./RHM)

  5. Energy for Germany 2010. US energy policy; Energie fuer Deutschland 2010. Energiepolitik der USA

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-06-15

    This is a publication of the Weltenergierat-Deutschland e.V. (World Energy Council), Berlin, dealing with US energy policy. In particular, it presents the energy-political boundary conditions and challenges, the energy policy of the USA and an outlook to the future: While Obama's energy policy is giving room for transatlantic cooperations, obstacles will remain. There is a chapter on energy and the world, which goes into the following issues: World Energy Outlook 2009 of the International Energy Agency (IEA); Copenhagen from thew view of the World Energy Council; Desertec; CCS implementation worldwide; ''Yasun: ITT'' - Ecuador. The chapter on energy in Europe discusses the following subjects: Priorities of the energy policy of the new EU Commission; EEX and coupling points; the third EU energy package for the internal market; Green power certificates (EWI study); Nuclear power: New power plant construction projects and operating times of existing powerplants in Europe; EU directive on gas supply reliability; Regional cooperations for assuring reliability of supply. The final chapter informs on energy in Germany: Long-term geological storage of CO2 in Germany; Electromobility; Vulnerability and reliability of supply as indicators of assured energy supply. (orig./RHM)

  6. Role for Distributed Energy Resources (DER) in the Digital Economy

    Energy Technology Data Exchange (ETDEWEB)

    Key, Thomas S [Electric Power Research Institute (EPRI)

    2007-11-01

    A large, and growing, part of the Nation's economy either serves or depends upon the information technology industry. These high-tech or "digital" enterprises are characterized by a dependence on electronic devices, need for completely reliable power supply, and intolerance to any power quality problems. In some cases these enterprises are densely populated with electronic loads and have very high energy usage per square foot. Serving these enterprises presents both electric power and equipment cooling challenges. Traditional electric utilities are often hard-pressed to deliver power that meets the stringent requirements of digital customers, and the economic and social consequences of a service quality or reliability problem can be large. New energy delivery and control options must be developed to effectively serve a digital economy. This report explores how distributed energy resources, partnerships between utility and customer to share the responsibility for service quality, innovative facility designs, higher energy efficiencies and waste-heat utilization can be coupled to meet the needs of a growing digital economy.

  7. Energy change in the industrial society; Energiewende in der Industriegesellschaft

    Energy Technology Data Exchange (ETDEWEB)

    Hebeler, Timo; Hendler, Reinhard; Proelss, Alexander; Reiff, Peter (eds.)

    2014-07-01

    The present volume contains the speeches and discussion reports of the 29th Trier colloquium on the environmental and techniques law, which was dedicated to the theme ''Energy change in the industrial society''. The goal a the colloquium consisted, to work out central questions of the energy change and also to look beyond the legal field. The documented speeches deal mainly with the promotional system of the renewal-energy law and its need for reform, whereby this topic is discussed from legal, economic, and business perspective. A further main topic form questions of planning. Hereby it deals both with the regulation of the increased use of renewable energies in zoning and land-use planning and with the network expansion including public participation. Object of the discussion are also the providing of the base load by conventional power plants as well as legal questions of the compensation and load balancing in the connection of off-shore facilities.

  8. More honesty in energy policy.; Mehr Ehrlichkeit in der Energiepolitik.

    Energy Technology Data Exchange (ETDEWEB)

    Maichel, Gert

    2009-01-15

    Energy policy, the subject of this article, is too important, also in Germany, to allow the public to be left in the dark about the consequences of overly expensive or inefficient measures. Consequently, a program of facts and requests can be addressed mainly to politics: - We must muster courage to inform the public of the unpleasant truths about causes and effects. - No type of energy resource, not even the renewables, are an end in themselves. - At the present level of knowledge it is impossible for renewables, and of course also for nuclear, alone to guarantee prosperity and security of supply in the long term. - The Act on Renewable Energies does not save CO{sub 2} emissions but only shifts them. - Politics should be admonished to improve cost efficiency not only by words but also by deeds. This implies that energy efficiency is not always tantamount to cost efficiency. - Research efforts into new technologies, also renewables, must be stepped up drastically at the expense of broad subsidies of the use of technologies not commercially viable. This is going to result in solutions protecting climate much more quickly and at less expense than current practice. - German research into 4{sup th} generation nuclear technology with inherently safe nuclear power plants, such as HTR, and for transmutation allowing for considerably shorter halflives of radionuclides, must be intensified. - Final storage of radioactive waste has been solved technically; political blocking must be abandoned. More honesty in energy policy in Germany is possible, but a lot depends on us as co-players. (orig.)

  9. Energy-oriented and structural modernisation of industrial large-panel buildings, type ``Hoyerswerda``; Energetische und bautechnische Sanierung von industriellen Wohnbauten der Wohnbauserie Typ ``Hoyerswerda``

    Energy Technology Data Exchange (ETDEWEB)

    Loeber, H.; Derlig, R. [Hochschule fuer Technik, Wirtschaft und Sozialwesen Zittau/Goerlitz, Zittau (Germany); Sprenger, S. [Wohnungsgenossenschaft Hoyerswerda e.G. (Germany)

    1997-12-31

    The condition of the building prior to redevelopment is described with the following regards: layout of the building, construction material specifications and layers of structural components, condition of the thermally insulating shell of the building and condition of its technical equipment. Executed modernization measures are discussed. Heat energy consumption before and after modernization is compared and put in relation to external temperature. Finally, area-specific heat energy consumption and ventilation are discussed in detail. Information as to the cost of modernization rounds off the report. (MSK.) [Deutsch] Der Gebaeudezustand vor der Sanierung wird in folgenden Punkten beschrieben: Bausystem, Baustoffdaten und Schichtaufbau der Bauteile, Bauzustand der waermedaemmenden Gebaeudehuelle sowie Bauzustand der technischen Gebaeudeausruestung. Die Sanierungsmassnahmen werden erlaeutert. Der Heiwaermeverbrauch vor und nach der Sanierung wird verglichen und in Beziehung zur Aussentemperatur gesetzt. Ausserdem werden der flaechenspezifische Heizwaermeverbrauch und die Wohnungslueftung naeher erlaeutert. Angaben zu den Sanierungskosten schliessen den Bericht ab.

  10. Internet for energy. Trends in automation of electrical power systems; Das Internet der Energie. Trends in der Automatisierung von Energienetzen

    Energy Technology Data Exchange (ETDEWEB)

    Rehtanz, Christian [Technische Univ. Dortmund (Germany). Lehrstuhl fuer Energiesysteme und Energiewirtschaft; Wietfeld, Christian [Technische Univ. Dortmund (Germany). Lehrstuhl fuer Kommunikationsnetze

    2009-07-01

    Transeuropean electricity markets and the integration of renewable energy sources make the process of electrical power systems more and more complex. The information, communication and control technologies have to deal with these challenges. New trends and solutions will be introduced in the following article. (orig.)

  11. Second European study conference on molecular low energy collisions (MOLEC II)

    Energy Technology Data Exchange (ETDEWEB)

    1978-01-01

    The conference contained 52 papers on molecular low energy collisions including nonadiabatic transitions and excited states, vibrational and rotational energy transfer, chemical reactions, dissociation and ionization, general methods, potential surfaces, electronic excitation and excited states, inelastic scattering and anisotropic potentials, chemical reactions, and Van der Waals molecules. (JFP)

  12. Ecological valuation of mechanic-biological waste treatment and waste combustion on the basis of energy balances and air pollutant balances; Oekologische Bewertung der mechanisch-biologischen Restabfallbehandlung und der Muellverbrennung auf Basis von Energie- und Schadgasbilanzen

    Energy Technology Data Exchange (ETDEWEB)

    Wallmann, R.

    1999-04-01

    The work aims at an ecological valuation of air pollutant emissions and energy consumption as particularly relevant aspects of waste treatment and waste combustion plants, based on new scientific results, in order to draw up ecological budgets and make system comparisons in waste treatment. The target set is particularly effectively achieved by the following: documentation and scientific derivation of relevant boundary conditions, careful surveying and data processing for the purpose of making up an ecological budget, and objective valuation and interpretation of results. The high transparency of the methodics should be emphasized. They make the results obtained conclusive and verifiable. (orig.) [Deutsch] Ziel der vorliegenden Arbeit ist die oekologische Bewertung der besonders relevanten Aspekte Abluftemissionen und Energieverbrauch von MBA und MVA auf Basis aktueller Forschungsergebnisse als Grundlage fuer Oekobilanzen und Systemvergleiche zur Restabfallbehandlung. Diese Zielvorgabe wird durch die Dokumentation und wissenschaftliche Herleitung relevanter Rahmenbedingungen, sorgfaeltige Erhebung und Aufbereitung der Daten unter Gesichtspunkten der Erstellung einer Oekobilanz und letztendlich aufgrund der objektiven Bewertung und Interpretation der Ergebnisse im besonderen Masse erreicht. Besonders hervorzuheben hierbei ist die hohe Transparenz bei der methodischen Vorgehensweise. Die ermittelten Ergebnisse sind somit nachvollziehbar und ueberpruefbar. (orig.)

  13. Cofermentation of energy crops and organic residues; Ergebnisse der Kovergaerung von Energiepflanzen und organischen Reststoffen

    Energy Technology Data Exchange (ETDEWEB)

    Linke, B. [Institut fuer Agrartechnik Bornim e.V. (ATB), Potsdam-Bornim (Germany); Vollmer, G.R. [Biotechnologie Nordhausen (BTN) (Germany)

    2002-07-01

    There are currently more than 1500 agricultural biogas plans in Germany, most of which work by the liquid fermentation principle which is commercially available. At a mean hydraulic time of residue of 20 - 30 days and a charge of about 1.5 to 4 kg of organic matter m{sup -1}d{sup -1}, about 350 - 550 l of biogas can be produced per kg of organic matter (liquid or solid manure). Biogas yields are higher for cofermentation of liquid manure with energy crops and/or high-energy organic residues. Some figures are given: About 1000 l per kg{sup -1} for beetroot, pressed pellets of rape, sugarbeet, or rye, 600 - 700 l per kg{sup -1} for grass, malt residuum, sugar pulp, grape cake or potato pulp. In the case of silo-fermented corn, yields were higher than reported in earlier publications, i.e. about 800 instead of 200 l per kg{sup -1}. [German] Die Gewinnung von Biogas aus Guelle, Stallmist, pflanzlichen Biomassen oder organischen Reststoffen aus der Agro- oder Lebensmittelindustrie leistet heute durch das EEG in ueber 1500 Landwirtschaftsbetrieben Deutschlands einen Beitrag zur Sicherung des Einkommens. Die Landwirte nutzen hierfuer vorwiegend die Technik der Fluessigvergaerung, die von zahlreichen Firmen auf dem Markt angeboten werden. Bei mittleren hydraulischen Verweilzeiten von 20 bis 30 Tagen oder Faulraumbelastungen von etwa 1,5 bis 4 kg oS m{sup -3} d{sup -1} koennen aus Guelle oder Stallmist je kg zugefuehrte organische Substanz 350 bis 550 l Biogas gewonnen werden. Deutlich hoehere spezifische Biogasausbeuten erhaelt man durch die gemeinsame Vergaerung von Guelle mit Energiepflanzen und/oder energiereichen organischen Reststoffen (Kofermentation). Fuer Ruebensilage, Rapskuchen, Zuckerrueben-Pressschnitzel oder Roggen kann man oS-Biogasausbeuten von etwa 1000 l kg{sup -1} rechnen, waehrend sich der entsprechende Wert fuer Graeser, Schlempe, Melasse, Trester oder Kartoffelpuelpe im Bereich von 600 bis 700 l kg{sup -1} bewegt. Der in der Fachliteratur oft zu

  14. Evaluating the implementation of the energy consumption labelling ordinance. Executive summary; Evaluierung zur Umsetzung der Energieverbrauchskennzeichnungsverordnung (EnVKV). Kurzfassung des Abschlussberichts

    Energy Technology Data Exchange (ETDEWEB)

    Schlomann, B.; Eichhammer, W.; Gruber, E.; Kling, N.; Mannsbart, W.; Stoeckle, F.

    2001-03-01

    The main objective of the study was to examine the present degree of compliance with the Energy Consumption Labelling Ordinance for large household appliances in Germany in an empirical inventory. Concrete proposals to improve the degree of compliance with Directive among manufacturers and retailers were to be elaborated based on this inventory and the analysis of possible deficiencies in implementation and and their causes. A further objective of the study was to examine whether there was an increase in the share of appliance sales in the highest efficiency classes, so as to be able to judge the success of the measures provided in the Directive in accordance with the underlying energy and environmental objective of further reducing energy consumption in households. Furthermore, experience of other European countries in implementing the EU Directive was to be considered. (orig./CB) [German] Die wesentliche Zielsetzung der Untersuchung war es, den bisherigen Befolgungsgrad der Energieverbrauchskennzeichnungsverordnung fuer Haushaltsgrossgeraete in Deutschland mittels einer empirischen Bestandsaufnahme zu pruefen. Ausgehend von dieser Bestandsaufnahme und der Analyse moeglicher Umsetzungsdefizite und ihrer Ursachen sollten konkrete Vorschlaege zur Verbesserung des Befolgungsgrades der Verordnung bei Herstellern und im Handel erarbeitet werden. Als weitere Zielsetzung war auch der Aspekt einer Erhoehung des Anteils der verkauften Geraete in den sparsamsten Effizienzklassen zu beruecksichtigen bei der Beurteilung des Erfolgs der Massnahmen im Sinne der energie- und umweltpolitischen Zielsetzung, den Energieverbrauch in Haushalten weiter zu vermindern. Die Erfahrungen anderer europaeischer Laender bei der Umsetzung der EU-Richtlinie sollten dabei beruecksichtigt werden. (orig./CB)

  15. The great transformation of global energy supply. Central messages of the world energy congress; Die Grosse Transformation der Weltenergieversorgung. Zentrale Botschaften des World Energy Congress

    Energy Technology Data Exchange (ETDEWEB)

    Schiffer, Hans-Wilhelm [World Energy Council, London (United Kingdom). World Energy Resources

    2016-12-15

    The 23rd World Energy Congress, held in Istanbul from October 9 to 13, 2016, brought together some 4500 delegates from around the world. It is the world's largest international energy conference held every three years by the World Energy Council in changing world regions. The congress was a unique opportunity to present a comprehensive view of current and long-term global energy issues. [German] Der 23. Weltenergie-Kongress, veranstaltet vom 9. bis 13.10.2016 in Istanbul, brachte etwa 4500 Delegierte aus der ganzen Welt zusammen. Es ist die weltweit groesste internationale Energiekonferenz, die alle drei Jahre vom World Energy Council in wechselnden Weltregionen ausgerichtet wird. Mit dem Kongress wurde die einzigartige Gelegenheit wahrgenommen, einen umfassenden Blick sowohl auf die aktuellen als auch auf die langfristig global relevanten Energiethemen zu richten.

  16. Concepts for `superior process control` in the energy industry; Konzepte fuer die uebergeordnete Prozessfuehrung in der Energiewirtschaft

    Energy Technology Data Exchange (ETDEWEB)

    Doellen, U.C. von

    1996-12-01

    The work concerns the task of control described as dispatching of extensive energy supply and distribution networks. Due to the special contractual situation, there are special long-term targets in firms, which must be achieved in addition to the extensive operational tasks of control and monitoring of the networks. The concepts introduced in the work offer a framework for a target-orientated design of computer-aided menus for this superior process control in the energy industry. (orig./GL) [Deutsch] Die Arbeit betrachtet die als Dispatching bezeichnete Aufgabe der Fuehrung ausgedehnter Energieversorgungs- und verteilungsnetze. Aus den speziellen Vertragssituationen ergeben sich in den Unternehmen besondere, langfristige Zielvorgaben an die mit der Betriebsfuehrung beauftragen Operateure, die zusaetzlich zu den umfangreichen operativen Aufgaben der Fuehrung und Ueberwachung der Netze zu erreichen sind. Die in der Arbeit vorgestellten Konzepte bieten den Rahmen fuer einen zielgerichteten Entwurf rechnergestuetzter Hilfsmittel fuer diese uebergeordnete Prozessfuehrung in der Energiewirtschaft. Das erstellte Gesamtsystem wird abschliessend zur Loesung einer konkreten, energiewirtschaftlichen Problemstellung eingesetzt. Die entwickelte Anwendungsloesung wird als Hilfsmittel fuer die technische und vertragliche Optimierung im Dispatching eingesetzt. Wesentliche Zielsetzung ist ein technisch und wirtschaftlich optimaler Einsatz von Energiespeichern zur Deckung von Spitzenlasten. (orig./GL)

  17. Future of the gas industry. Energy carriers instead of power source?; Zukunft der Gaswirtschaft. Energietraeger statt Energiequelle?

    Energy Technology Data Exchange (ETDEWEB)

    Bothe, David; Janssen, Matthias; Riechmann, Christoph [Frontier Economics, Koeln (Germany)

    2017-03-15

    For a long time, natural gas was considered as an ideal bridge technology for the energy transition because of the relatively low CO{sub 2} content. With increasing decarbonisation of electricity generation by renewable energies and the associated political vision of a far-reaching electrification of energy applications, in particular in the heat sector, the gas sector is, however, threatened to be overtaken by the renewables. This creates increasing uncertainty for business models and investments in the natural gas sector itself, but also potentially high macroeconomic costs of the energy transition. It can be shown that such a development is not unavoidable if the gas sector succeeds in using the existing possibilities cleverly. Thereby the continued use of existing gas infrastructure plays a central role. For use of the opportunities, however, a paradigm shift in politics, regulation and natural gas sector is necessary, whose key points are developed in this article. [German] Lange wurde Gas aufgrund des relativ geringen C0{sub 2}-Gehalts als ideale Brueckentechnologie fuer die Energiewende gehandelt. Mit zunehmender Dekarbonisierung der Stromerzeugung durch erneuerbare Energien und der damit verbundenen politischen Vision einer weitreichenden Elektrifizierung von Energieanwendungen insbesondere im Waermesektor droht die Gaswirtschaft allerdings von den Erneuerbaren ueberholt zu werden. Das schafft zunehmende Unsicherheit fuer Geschaeftsmodelle und Investitionen im Gassektor selbst, aber auch potenziell hohe gesamtwirtschaftliche Kosten der Energiewende. Es laesst sich zeigen, dass eine solche Entwicklung nicht unabwendbar ist, wenn es der Gaswirtschaft gelingt, die vorhandenen Moeglichkeiten clever zu nutzen. Dabei spielt der fortgesetzte Gebrauch der bereits vorhandenen Gasinfrastruktur die zentrale Rolle. Zur Nutzung der Chancen ist aber ein Paradigmenwechsel in Politik, Regulierung und Gaswirtschaft notwendig, dessen Eckpunkte in diesem Artikel entwickelt

  18. Energy policy and the scope of action of the EC; Die energiepolitischen Handlungsmoeglichkeiten der EG

    Energy Technology Data Exchange (ETDEWEB)

    Brand, E. [Universitaet Lueneburg, Lueneburg (Germany); Witthohn, A. [IHK Hannover (Germany)

    2002-04-01

    This contribution examines the legal basis of authorization and the scope of action of the European legislator with respect to legislation on the energy policy of the EC. The analysis starts with summarising the evolution of the primary law, looking inter alia at the constitutent treaties of the ECSC, EURATOM, and the EEC, and discusses further developments and treaties, as there is no specific, uniform basis of legislative power of the EC in the energy sector of EC. Subsequently, the basis for and secondary law making is discussed, the concluding part of the article giving an outlook on the future. (orig./CB) [German] Zentrale Frage des folgenden Beitrags ist, woraus der europaeische Gesetzgeber seine Kompetenz im Energiebereich ableitet und wie weit seine Regelungen in dem Bereich gehen duerfen. Um diese Fragen zu beantworten, wird zunaechst die Entwicklung des europaeischen Primaerrechts bzw. der Gruendungsvertraege im Energiebereich beleuchtet und werden die einschlaegigen Ermaechtigungsgrundlagen dargestellt. Im Anschluss daran stehen dann die wichtigsten sekundaerrechtlichen Regelungen im Mittelpunkt. Abschliessend wird ein Ausblick auf die weitere Entwicklung gegeben. (orig./CB)

  19. Potential and possibilities of supplying energy from biomass and biogas; Potentiale und Moeglichkeiten der Energiebereitstellung durch Biomasse und Biogas

    Energy Technology Data Exchange (ETDEWEB)

    Sonnenberg, H. [Bundesforschungsanstalt fuer Landwirtschaft, Braunschweig (Germany). Inst. fuer Betriebstechnik; Weiland, P.; Ahlgrimm, H.J. [Bundesforschungsanstalt fuer Landwirtschaft (FAL), Braunschweig (Germany). Inst. fuer Technologie

    1998-06-01

    Agriculture`s potential contribution to the energy supply of the ``town of the future`` through the conversion of biomass to energy, including biogas production, is a rather modest one. Supposing that the share of total renewable energy in Germany`s primary energy demand rises to approximately 4%, then the proportion of biomass from biotic raw materials especially produced for the purpose will at the most make up an eighth of this amount. Beyond this, biomass is burdened with other drawbacks such as low supply efficiency, limited availability, and weather-dependent reliability. On the other hand, biomass is well suited for conversion to solid, liquid, and gaseous fuels, including inexpensive ones with low energy density (solid fuels), mostly used for stationary heating applications, as well as more expensive ones such as liquid fuels with a high energy density for mobile applications in the automotive sector. Thanks to its capacity to regenerate, biomass is an inexhaustible resource. Moreover, its natural life cycle has a small impact on the environment. [Deutsch] Der Beitrag, den die Landwirtschaft durch energetische Nutzung von Biomasse, z.B. auch mit der Erzeugung von Biogas, zur Energieversorgung der `Stadt der Zukunft` leisten kann, nimmt sich bescheiden aus. Wird erwartet, dass innerhalb des naechsten Jahrzehnts der Anteil regenerativer Energien insgesamt auf etwa 4% des Primaerenergie-Verbrauchs Deutschlands ansteigen koennte, so duerfte Biomasse als speziell zur Energiegewinnung angebaute nachwachsende Rohstoffe mit bestensfalls 0,5 Prozentpunkten daran beteiligt sein. Es beduerfen darueber hinaus auch Nachteile, wie geringe Bereitstellungseffizienz, beschraenkte Verfuegbarkeit und witterungsabhaengige Zuverlaessigkeit, der Beachtung. Die Biomasse kann jedoch mit Erfolg in feste, fluessige und gasfoermige Energietraeger konvertiert werden, sowohl in preiswerte mit geringer Energiedichte (Festbrennstoffe) fuer bevorzugt stationaeren Heizungs-Einsatz als auch

  20. Energy conservation by optimisation of the mode of operation of a flue gas desulfurisation plant; Energieeinsparung durch Optimierung der Spruehebenenfahrweise einer Rauchgasentschwefelungsanlage

    Energy Technology Data Exchange (ETDEWEB)

    Wilken, F.; Staus, J.

    2001-07-01

    The contribution describes how the energy consumption of absorbers in flue gas desulphurisation systems can be reduced. A 15% reduction is considered realistic. [German] Im vorliegenden Vortrag wird vorgestellt, wie mit Mitteln der Online-Betriebsoptimierung der Eigenenergiebedarf von Absorbern in Rauchgasentschwefelungsanlagen deutlich reduziert werden kann. Einleitend wird zunaechst der Energieaufwand bei der Entschwefelung mit Nasswaeschem nach dem Kalkstein/Gips-Verfahren beschrieben. Daraus wird die Aufgabenstellung fuer ein Optimierungsprogramm und der Loesungsansatz zur Modellierung des Betriebsverhaltens abgeleitet. Ein Vergleich zwischen gemessenem und modelliertem Betriebsverhalten belegt die ausgezeichnete Eignung der gewaehlten Berechnungsansaetze. Die abschliessend vorgestellten Betriebsergebnisse bei Einsatz des Programms zeigen, dass an der betrachteten Anlage eine Reduzierung des Eigenenergiebedarfs um ca. 15% erreicht werden konnte. (orig.)

  1. Energy policy under power. Alternatives of power generation in the acceptance test; Energiepolitik unter Strom. Alternativen der Stromerzeugung im Akzeptanztest

    Energy Technology Data Exchange (ETDEWEB)

    Scheer, Dirk [Univ. Stuttgart (Germany). Zentrum fuer interdisziplinaere Risiko- und Innovationsforschung (ZIRIUS); Forschungsinstitut Dialogik, Stuttgart (Germany); Konrad, Wilfried [Forschungsinstitut Dialogik, Stuttgart (Germany); Renn, Ortwin [Univ. Stuttgart (Germany). Lehrstuhl fuer Umwelt- und Techniksoziologie; Forschungsinstitut Dialogik, Stuttgart (Germany); Univ. Stuttgart (Germany). Zentrum fuer interdisziplinaere Risiko- und Innovationsforschung (ZIRIUS); Scheel, Oliver [Univ. Stuttgart (Germany). Lehrstuhl fuer Umwelt- und Techniksoziologie; Univ. Stuttgart (Germany). Zentrum fuer interdisziplinaere Risiko- und Innovationsforschung (ZIRIUS)

    2014-07-01

    As illustrated, both the quantitative and qualitative analysis of the evaluations of the examined seven electricity mixes the image of a rejection of nuclear and coal power with or without carbon capture (CCS) with simultaneous support for a renewable energy focus in the center of the transformation of the German systems on the electricity. Energy-political strategies that the electricity produced from renewable sources less space than concede the nuclear power and/or the coal found only in very rare and exceptional cases decidedly on consent. Conversely: if the way in which renewable energy production convincingly by high levels of the electricity mix of ecological power plants are expressed, reduced amounts of nuclear and coal power are accepted as a transitional phenomenon. The finding that actually can get unpopular technologies from the focus of criticism by an appropriate context design, also applies to the CCS technology. This makes it possible to identify some evidence that in the context of nuclear energy-free RE-mixes modern coal-fired power plants with CCS are not be refused per se. However, it should also be noted that CCS will be rejected as a supposedly extra evil often still more vehement than the ''familiar'' nuclear power. [German] Wie dargestellt wird weist sowohl die quantitative als auch die qualitative Analyse der Bewertungen der untersuchten sieben Strommixe das Bild einer Ablehnung von Atom- und Kohlekraft mit oder ohne Carbon Capture (CCS) bei gleichzeitiger Unterstuetzung fuer eine die Erneuerbaren Energien in den Mittelpunkt stellenden Transformation des deutschen Systems der Stromerzeugung auf. Energiepolitische Strategien, die der Elektrizitaetsgewinnung aus regenerativen Quellen weniger Raum einraeumen als der Atomkraft und/oder der Kohleverstromung treffen nur in sehr seltenen Ausnahmefaellen dezidiert auf Zustimmung. Umgekehrt gilt: Wird der Weg in die regenerative Energieproduktion ueberzeugend durch hohe Anteile

  2. Energy conservation, an economically beneficial air pollution abatement measure. Final report; Energiesparen - Klimaschutz, der sich rechnet. Endbericht

    Energy Technology Data Exchange (ETDEWEB)

    Ostertag, K.; Jochem, E.; Schleich, J.; Walz, R.; Krenicky, G. [Fraunhofer-Institut fuer Systemtechnik und Innovationsforschung (ISI), Karlsruhe (Germany); Kohlhaas, M.; Diekmann, J.; Ziesing, H.J. [Deutsches Inst. fuer Wirtschaftsforschung, Berlin (Germany); Strebel, H. [Karl-Franzens-Univ., Graz (Australia). Inst. fuer Innovationsmanagement

    1998-11-01

    The book intends to put the discussion of economic effects of air pollution abatement and energy efficiency increasing measures on a more rational basis. It addresses all parties taking part in the political discussion. ARguments are presented in a clear and transparent form that will also help the layman. The reader is enabled to interpret data and analyze them critically. A very important basis is the recognition of the various decision making patterns in which the cost and benefits of energy efficiency increasing patterns are key arguments. [German] Ziel der vorliegenden Argumentationshilfe ist es, die Diskussion um die wirtschaftlichen Auswirkungen von Klimaschutzmassnahmen, und insbesondere von energieeffizienzsteigernden Massnahmen, zu versachlichen und transparent zu machen. Sie richtet sich insbesondere an Politiker, aber auch an Vertreter von Wirtschaftsverbaenden und anderen Nicht-Regierungsorganisationen, die an dieser politischen Diskussion teilnehmen. Insofern wurde besonderes Gewicht auf eine einfache, klare und anschauliche Argumentation gelegt, die auch fuer betriebs- oder volkswirtschaftliche Laien verstaendlich ist. Die Argumentationshilfe versetzt den Leser in die Lage, die Zahlenangaben zur wirtschaftlichen Bewertung von Massnahmen zur Energieeinsparung zu interpretieren und ihre Herleitung kritisch zu bewerten. Eine erste wichtige Grundlage dafuer ist das Erkennen der verschiedenen Entscheidungszusammenhaenge, in denen mit Kosten und Nutzen von energieeffizienzsteigernden Massnahmen argumentiert wird. Nach einer kurzen Beschreibung und Abgrenzung dieser verschiedenen Argumentationsebenen im Ueberblick (Abschnitt 2) werden anschliessend fuer jede Ebene (Abschnitt 3 bis 5) die zentralen Einflussparameter aufgezeigt, die bestimmen, ob eine eher positive oder eher negative wirtschaftliche Bewertung von Massnahmen zur Steigerung der Energieeffizienz ausgewiesen wird und in welcher Groessenordnung sich die Werte bewegen. Die Annahmen, die in die

  3. Market analysis Fukushima. Renewable energy, energy efficiency and energy conservation in Fukushima prefecture; Marktanalyse Fukushima. Erneuerbare Energien, Energieeffizienz und Energieeinsparung in der Praefektur Fukushima

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2015-04-27

    The use of renewable energy has experienced in Fukushima Prefecture in the years after the reactor accident in March 2011, a substantial upswing. In total 500 MW of renewable energy capacity have been installed. According to the plans of the prefecture this capacity should be increased in 2020 to a total of just over 8 gigawatts. As in the rest of the country parts also, the solar energy was primarily used; this accounted 295 MW alone. In future, the priorities but more are in the areas of wind energy and hydropower. [German] Der Einsatz erneuerbarer Energien hat in der Praefektur Fukushima in den Jahren nach dem Reaktorunglueck vom Maerz 2011 einen erheblichen Aufschwung zu verzeichnen. Insgesamt wurden 500 MW erneuerbare Energie Leistung installiert. Nach den Plaenen der Praefektur soll diese Kapazitaet bis 2020 auf insgesamt gut 8 Gigawatt gesteigert werden. Wie in den uebrigen Landesteilen auch, kam bisher vorwiegend die Solarenergie zum Zuge; diese machte allein 295 MW aus. Kuenftig sollen die Schwerpunkte jedoch staerker in den Bereichen von Windenergie und Wasserkraft liegen.

  4. Materials colloquium `96: Thermal insulation coatings. Thermally insulating coating systems for heavy-duty structural components in aerospace engineering and energy engineering; Werkstoff-Kolloquium `96: Waermedaemmschichten. Waermeisolierende Schichtsysteme fuer hoechstbelastete Strukturbauteile in der Luft- und Raumfahrt sowie der Energietechnik

    Energy Technology Data Exchange (ETDEWEB)

    Peters, M.; Schulz, U.; Leushake, U.; Kaysser, W.A. [eds.

    1996-12-31

    The 15 contributions in this colloquium report document the current state of research and development in Germany in the field of thermally insulating layer structures for heavy-duty components like gas turbines. Five papers have been recorded separately in the ENERGY database. [Deutsch] Die 15 Beitraege in diesem Kolloquiumband dokumentieren den aktuellen Stand der Forschungs- und Entwicklungsarbeiten in Deutschland auf dem Gebiet der waermeisolierenden Schichtsysteme fuer hoechstbelastete Bauteile wie z.B. Gasturbinen. Fuer die Datenbank ENERGY wurden fuenf Artikel separat aufgenommen.

  5. Guide to protect climate. Saving energy and cost, protecting climate; Der Klima-Knigge. Energie sparen, Kosten senken, Klima schuetzen

    Energy Technology Data Exchange (ETDEWEB)

    Griesshammer, Rainer

    2008-07-01

    As a climate protector you mustn't seat in the darkness. The author shows by much humour and esprit how simple it is to save energy. Who is willing to persue his every day tips, must not miss comfort and lowers even carbon dioxide emission. This is good for the environment and fills up the own purse. (orig./GL) [German] Als Klimaschuetzer braucht man nicht im Dunkeln zu sitzen. Mit viel Humor und Esprit zeigt Griesshammer, wie einfach Energie sparen sein kann. Wer seine Alltagstipps befolgt, muss auf keinen Komfort verzichten und mindert trotzdem den CO2-Ausstoss. Das nutzt der Umwelt und fuellt den eigenen Geldbeutel auf. (orig./GL)

  6. The EU electricity production structure requires a differentiated energy policy; Die Stromerzeugungsstruktur der EU erfordert eine differenzierte Energiepolitik

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    2016-04-15

    For the electricity production of the EU there are differentiated structures which are based on different natural conditions, political decisions and investments of past decades. It has long been struggled committed to the ''one and correct'' energy policy. But precisely because of the differences in the individual countries, a unified energy and climate policy for the EU is not the right way. Diversity is a strength, which quite the EU Commission considered. Increased understanding of the specifics in other countries should just apply the German politics and the public that all too often judges from their own perspective. [German] Bei der Stromerzeugung in der EU bestehen differenzierte Strukturen, die auf unterschiedlichen natuerlichen Gegebenheiten, politischen Entscheidungen und Investitionen vergangener Jahrzehnte beruhen. Seit langem wird engagiert um die ''eine und richtige'' Energiepolitik gerungen. Doch gerade wegen der Unterschiede in den einzelnen Laendern kann eine vereinheitlichte Energie- und Klimapolitik fuer die EU nicht der richtige Weg sein. Vielfalt ist eine Staerke, was die EU-Kommission durchaus beruecksichtigt. Mehr Verstaendnis fuer die Spezifika in anderen Laendern sollte daher gerade die deutsche Politik und Oeffentlichkeit aufbringen, die allzu oft aus eigener Perspektive heraus urteilt.

  7. Mining within the energy economy of the Federal Republic in 1975. Der Kohlenbergbau in der Energiewirtschaft der Bundesrepublik im Jahre 1975

    Energy Technology Data Exchange (ETDEWEB)

    1976-10-01

    Seven chapters present a survey of German mining in 1975. Special emphasis is put on its position within the energy economy of the FRG. 115 tables deal with: the economic and personnel development, haulage and sales of coal, coke and briquets (balance of coal), energy consumption in the FRG, stockpiling of the economy with coal and coke and stocks in coal, coke and briquets, foreign energy trade and energy balances (primary energy generation and consumption). The annex presents figures on pit coal/brown coal haulage, coke production, petroleum and natural gas production, electricity generation and crude steel production, arranged according to countries. The data refers mainly to the period 1964 - 1975.

  8. How far could energy transport within a single crystal

    Science.gov (United States)

    Zhang, Yifan; Che, Yanke; Zhao, Jincai; Steve, Granick

    Efficient transport of excitation energy over long distance is a vital process in light-harvesting systems and molecular electronics. The energy transfer distance is largely restricted by the probability decay of the exciton when hopping within a single crystal. Here, we fabricated an organic single crystal within which the energy could transfer more than 100 μm, a distance only limited by its crystal size. Our system could be regarded as a ``Sprint relay game'' performing on different surface of tracks. Photoinduced ``athletes'' (excitons) triggered intermolecular ``domino'' reaction to propagate energy for a long distance. In addition, athletes with the same ability runs much farther on smooth ideal track (single crystal assembled from merely van der Waals interaction) than bumpy mud track (crystal assembled from combination of pi-stacking, hydrogen bond and van der Waals interactions). Our finding presents new physics on enhancing energy transfer length within a single crystal. Current Affiliation: Institute for Basic Science, South Korea.

  9. Calculating the share of process energy consumed by biomass conversion plants. Bestimmung der Anteile der Prozessenergie bei einer Biogasanlage

    Energy Technology Data Exchange (ETDEWEB)

    Goebel, W

    1984-06-01

    During the winter season the process energy consumption of biomass conversion plants is relatively high. Apart from the quantity and temperature of manures and insulation of the fermentation tank the process energy consumption depends on the efficiency of the heating system. Moreover, heat losses decide on the required quantities of process energy. Compared with the process energy consumption the electric power consumption of the engines supplying the biomass conversion plant is relatively low. Along with calculations tests and measurements in a biomass conversion plant during the winter season of 1981/1982 give access to the interrelation between process energy and electric power consumption.

  10. Systematization of potentials and options. Final report to the enquiry commission ''Sustainable energy supply in times of globalisation and deregulation'' of the German Bundestag; Systematisierung der Potenziale und Optionen. Endbericht an die Enquete-Kommission 'Nachhaltige Energieversorgung unter den Bedingunen der Globalisierung und der Liberalisierung' des Deutschen Bundestages

    Energy Technology Data Exchange (ETDEWEB)

    Cremer, C.; Boede, U.; Bradke, H.; Walz, R.; Behnke, L.; Kleemann, M.; Birnbaum, U.; Heckler, R.; Kolb, G.; Markewitz, P.; Leubner, K.

    2001-12-01

    The goal of the present synopsis was merely to describe the technical and economic potentials starting from 1998 as the baseline year, i.e. on the basis of technical solutions that are immediately available today. In concluding the introduction it should be stressed that the scenarios presented by the inquiry commission must be considered with due regard to the dynamic nature of energy utilisation potentials as described in the paper and that as a rule these potentials only cover a realisation period of one product or reinvestment cycle, i.e. in most cases 10 to 30 years (buildings are an exception because of their very long reinvestment and renovation cycles). [German] Das Ziel der vorgelegten Synopse beschraenkte sich auf die Beschreibung der technischen und wirtschaftlichen Potenziale mit Basisjahr 1998, d. h. anhand der heute unmittelbar verfuegbaren technischen Loesungen. Es sei deshalb abschliessend zu dieser Einfuehrung betont, dass die beschriebene Dynamik der Potenziale der rationellen Energienutzung bei den Szenarien der Enquete-Kommission mitbedacht werden muss und dass die hier beschriebenen Potenziale in der Regel nur einen Realisierungszeitraum von einem Produkt- bzw. Re-Investitionszyklus abdecken, d. h. zwischen 10 und 30 Jahren in der Regel (Ausnahmen: Gebaeude wegen der sehr langen Re-Investitions- und Renovierungszyklen). (orig.)

  11. Mastering the complexity of the energy turnaround. Outcome of the Energy Competence Initiative; Die Komplexitaet der Energiewende bewaeltigen. Ergebnisse der Kompetenzinitiative Energie

    Energy Technology Data Exchange (ETDEWEB)

    Rolle, Carsten; Niessen, Philipp [BDI, Berlin (Germany). Abt. Energie- und Klimapolitik

    2013-06-15

    The energy turnaround is one of the central economic and political projects of the German federal government and goes far beyond a mere replacement of Germany's power plant fleet. This insight has only slowly emerged in the course of the past months. It led the German industry last year to systemically analyse the multifarious effects of the energy turnaround within the framework of the Energy Competence Initiative. Different implications were considered, reaching beyond the sphere of the energy economy itself, and making use of the sector-specific expertise of all associations organised within the Federation of German Industry (BDI) as well as the support of scientists and consultants. The goal was to take stock of the wider effects of the energy turnaround on the German industry and on Germany as an industrial site. In the spring of 2013 the results of two empirical studies on the topic became available. This article contains selected results from these two studies.

  12. SECOND1. Security concept for DER (Distributed Energy Resources). Final report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2011-07-01

    Secure communication is becoming increasingly more relevant in a power system where there is a high impact of distributed energy resources (DER). The purpose of this project has been to analyse and develop a proof of concept implementation for a security concept that can be used in a power system with a high degree of decentralized production and with many actors (BRP, DSO, TSO, utilities, retailers) in an unbundled market. One way to maintain flexibility in the communication system for the power grid is to assign access roles to specific operations and not just to a network or server. Security then becomes a matter of verification, namely that an applicant holds a role with privileges to perform the action applied for. The SECOND1 project has investigated various forms of role based access control (RBAC) as well as the underlying security mechanism identification and verification of the actor identity. The project analysed the needs for communication between energy operators and match these needs with a design for secure role based access control. (LN)

  13. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    Science.gov (United States)

    Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

    2013-12-01

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational

  14. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    International Nuclear Information System (INIS)

    Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

    2013-01-01

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE AB . Counterpoise-corrected interaction energies ΔE AB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E MP2/CBS ] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE CC-MP , a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE AB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the

  15. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    Energy Technology Data Exchange (ETDEWEB)

    Maranzana, Andrea, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it; Giordana, Anna, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it; Indarto, Antonius, E-mail: antonius.indarto@che.itb.ac.id; Tonachini, Glauco, E-mail: glauco.tonachini@unito.it [Dipartimento di Chimica, Università di Torino, Corso Massimo D’Azeglio 48, I-10125 Torino (Italy); Barone, Vincenzo, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126, Pisa (Italy); Causà, Mauro, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Università di Napoli “Federico II,” Via Cintia, 80126 Napoli (Italy); Pavone, Michele, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Dipartimento di Scienze Chimiche, Università di Napoli “Federico II,” Complesso Universitario di Monte Sant’Angelo, Via Cintia, I-80126 Napoli (Italy)

    2013-12-28

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE{sub AB}. Counterpoise-corrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting

  16. Farmers as providers of raw materials and energy. Proceedings; Der Landwirt als Energie- und Rohstoffwirt. Konferenzbeitraege

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2008-07-01

    Within the 10th EUROSOLAR conference at 14th to 15th April, 2008, at Leipzig (Federal Republic of Germany), the following lectures were held: (a) Bioenergy in the Federal Republic of Germany: Potentials, state of the art and perspectives (M. Kaltschmitt, V. Lenz, D. Thraen); (b) Chances and risks of the energy production from biomass in rural area (G. Thalheim); (c) To the compatibility of utilizing bio energy and environmental preservation (K. Mueschen); (d) Biorefinery systems - industrial material use of regenerative raw materials (B. Kamm); (e) Agriculturists and forestry experts as producers of raw material - current risks and new chances (H. Fischer); (f) Potentials of the improvement of productivity by means of an expansion of options of useful plants (K. Goedeke); (g) Farmers as providers of energy and raw materials (H. Loick); (h) Problems and challenges of the utilization of biomass (P. Volkmer); (i) Energetic recycling management (G. Mehler); (j) Pure fuels instead of fuel mixtures - The farmer as providers of energy and raw materials (P. Schrum); (k) Feed and distribution of bio-natural gas from the view of a regional provider (J. Horn); (l) Biogasification and feed into natural gas networks - by the example of BGA Darmstadt-Wixhausen (M. Schlegel); (m) The right framework for the feed of bio methane into natural gas nets (S. Reichelt); (n) Virtual power plants - Efficient option of the local energy production (G. Weissmueller); (o) The role of bio energy in the power mix renewable energies (R. Bischof); (p) The autonomous power supply - from the bio energy village to the autonomous solar energy village (K. Scheffer); (q) Bio energy villages at the Lake Constance - Model projects for the rural area (B. Mueller); (r) Bio energy region Mureck / Steiermark (K. Totter); (s) The bio energy in the current German legislation process (H.-J. Fell).

  17. Determination of the energy efficiency in animal husbandry by the example of dairy cattle husbandry; Ermittlung der Energieeffizienz in der Tierhaltung am Beispiel der Milchviehhaltung

    Energy Technology Data Exchange (ETDEWEB)

    Kraatz, Simone

    2009-03-11

    The scarcity of resources, the progressive growth of population and the climate change require sustainability in all levels of the agricultural production. The purpose of this research is to contribute to the development of a method for a generally accepted way of balancing energy in livestock husbandry at the example of dairy farming. Afterwards sustainability indicators were determined for the assessment of the sustainable use of energy in dairy farming. For a defined standard procedure which includes an animal performance of 8,000 kg milk cow{sup -1} year{sup -1}, an energy intensity of 3.54 MJ per kg milk is calculated. The investigations show that the CED in dairy farming is strongly affected by the composition of the diet. Increasing pasture in the diet decreases the CED while concentrate in the diet has a reverse effect. Data analyses concerning the energy intensity at two farms confirm the results of the calculations. Dairy farming is a multi-output process. For that reason the allocation of the cumulative energy demand on the different products is done within the scope of a life cycle inventory analysis. The preferable solution of the allocation divides the cumulative energy demand on the four co-products as follows: 59 % for the milk production, 18 % for producing beef from the dairy cow, 2 % for the calf and 21 % for the excrement. An uncertainty analysis is done to verify the influence of single uncertainties on the results of the calculations. As result an uncertainty of {+-} 6 % of the CED of the standard procedure was calculated. This uncertainty of the calculation has a lower influence on the CED than management related decisions on the cultural practices e. g. diet compositions and service life of the cows. Energy intensity in livestock husbandry has been determined as an useful indicator and therefore a reasonable part of an indicator system for the examination of the sustainability of agricultural production procedures. (orig.)

  18. The principle of environmental compatible energy supply in energy law characteristics and environmental (energy) legal connections; Das Prinzip der umweltvertraeglichen Energieversorgung in energiewirtschaftsrechtlichen Auspraegungen und umwelt(energie)rechtlichen Verzahnungen

    Energy Technology Data Exchange (ETDEWEB)

    Stecher, Michaela

    2015-07-01

    The course of the investigation follows the path of the electric power. Considered are the electricity industry value-added stages with their environmental impact and their relevant legal regulations. The focus in each case are the environmentally relevant legal rules of EnWG, whose own contributions are examined for environmental objective as well as the interaction with other legislation. First, the value chain of the supply or production of primary energy sources is considered closer. Second, the conversion of primary energy sources in electricity is to take in the view. The conversion plant depending on widely varying environmental impacts and the relevant legal instruments are shown. Thirdly comes the electricity downstream value-added level of network operations, through which the electric power is transmitted and distributed. In the fourth stage, the effect of support of the legal requirements for the storage of electricity is considered. Fifth value chain is the distribution, through which the direct relationship between suppliers and customers is organized. [German] Der Gang der Untersuchung folgt dem Weg des Stroms. Betrachtet werden die elektrizitaetswirtschaftlichen Wertschoepfungsstufen mit ihren jeweiligen Umweltauswirkungen und den einschlaegigen rechtlichen Regelungen. Im Zentrum stehen dabei jeweils die umweltrelevanten Normen des EnWG, deren eigenstaendiger Beitrag zum Umweltvertraeglichkeitsziel ebenso wie das Zusammenwirken mit anderen Rechtsvorschriften untersucht werden. Zunaechst wird die Wertschoepfungsstufe der Bereitstellung bzw. Gewinnung der Primaerenergietraeger naeher betrachtet. Als zweites ist die Umwandlung der Primaerenergietraeger in Elektrizitaet in den Blick zu nehmen. Die je nach Konversionsanlage stark variierenden Umweltauswirkungen und das einschlaegige rechtliche Instrumentarium werden dargestellt. Drittens folgt die der Stromerzeugung nachgelagerte Wertschoepfungsstufe des Netzbetriebs, ueber die der Strom uebertragen und

  19. Future Energy Grid. Migration paths into the energy Internet; Future Energy Grid. Migrationspfade ins Internet der Energie

    Energy Technology Data Exchange (ETDEWEB)

    Appelrath, Hans-Juergen [Oldenburg Univ. (Germany); Kagermann, Henning [acatech - Deutsche Akademie der Technikwissenschaften, Berlin (Germany). Hauptstadtbuero; Mayer, Christoph (eds.) [OFFIS e.V., Oldenburg (Germany)

    2012-07-01

    The present study describes the migration path that must be taken up to the year 2030 in pursuit of the Future Energy Grid. For this purpose it has explored what possible future scenarios must be taken into account along the migration path. The following key factors were identified in preparation of drawing up scenarios: expansion of the electrical infrastructure; system-wide availability of an information and communication technology infrastructure; flexibilisation of consumption; energy mix; new services and products; final consumer costs; and standardisation and political framework conditions. These eight key factors were combined with each other in different variants to give three consistent scenarios for the year 2030.

  20. The new special report of the Monopolies Commission on the energy markets; Das neue Sondergutachten der Monopolkommission zu den Energiemaerkten

    Energy Technology Data Exchange (ETDEWEB)

    Zenke, Ines; Heymann, Tigran; Poppe, Sebastian [Kanzlei BBH, Becker Buettner Held, Berlin (Germany)

    2015-12-15

    The Monopolies Commission has published once more a special report on the energy market, which is now 71. In this they examined regularly for many years as well the competition in the German electricity and gas markets work and how he is developping foreseeable. Especially the five-member Commission comments current changes of the regulatory framework and gives the legislature from competitive economic perspective suggestions for possible need for adaptation. In the current special report itself the Monopolies Commission therefore also daels with the current plans of the Federal Government for an electricity market law apart, outlined in the Green and White Papers of the Federal Government to the electricity market 2.0. This contribution begins with an overview of the investigation by the Monopolies Commission on the situation of competition in the German energy markets since the last special report (Point A). Proceeding from this point is the analysis of Monopolies Commission with the projects of the electricity market law ist taken up and assessed (point B). Closing the authors draw a conclusion (point C). [German] Die Monopolkommission hat wieder einmal ein Sondergutachten zum Energiemarkt veroeffentlicht, das mittlerweile 71. In diesen begutachtet sie seit vielen Jahren regelmaessig, wie gut der Wettbewerb auf den deutschen Strom- und Gasmaerkten funktioniert und auch, wie er sich absehbar entwickelt. Insbesondere kommentiert die fuenfkoepfige Kommission aktuelle Aenderungen des ordnungspolitischen Rahmens und gibt dem Gesetzgeber aus wettbewerbsoekonomischer Perspektive Anregungen fuer etwaigen Anpassungsbedarf. Im aktuellen Sondergutachten setzt sich die Monopolkommission daher auch mit den aktuellen Plaenen der Bundesregierung fuer ein Strommarktgesetz auseinander, angelegt im Gruen- und Weissbuch der Bundesregierung zum Strommarkt 2.0. Dieser Beitrag beginnt mit einem Ueberblick ueber die Untersuchungen der Monopolkommission zur Lage des Wettbewerbs auf den