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Sample records for van der hoek

  1. van der Waals

    Indian Academy of Sciences (India)

    The title of his thesis was Over de Continuïteit van den Gas- en. Vloeistoftoestand (On the continuity of the gas and liquid state). It is not surprising that van der. Waals' thesis has become a classic in physics literature though he lacked expertise in classical languages. In his thesis, van der Waals introduced the equation of ...

  2. Effluent treatment by multi-media filtration, microfiltration and ultrafiltration: results of a pilot investigation at WWTP Hoek van Holland.

    Science.gov (United States)

    te Poele, S; Menkveld, W; Boom, J; van Bragt, W

    2005-01-01

    Upgrading of wastewater treatment plant (WWTP) effluent as a part of the Dutch governmental policy to close the water cycle has increasing interest now. The Water Board Hoogheemraadschap van Delfland together with the project team of Witteveen + Bos Consulting Engineers, Delft University of Technology and Rossmark water treatment investigated the reuse possibilities of WWTP effluent in the region of Delfland. Therefore pilot research was carried out at WWTP Hoek van Holland applying different filtration techniques: multi-media filtration, micro- and ultrafiltration. The results show stable process performances of the different filtration techniques when proper pre-treatment was applied. For microfiltration the filtration characteristics were strongly influenced by particles which were not retained in the multi-media filter. For ultrafiltration the filtration characteristics were strongly influenced by organic components filtrates. However WWTP effluent or floc filtrate could be applied directly as water for the washing of sea-sand.

  3. Dirk van der Hoff: Skeurmaker?

    African Journals Online (AJOL)

    Dirk van dcr HofT. Erasmus, F W L 1950. Ds Dirk van der Hoff, 'n kritiese beoordeling van sy werk- saamhede in die Zuid-Afrikaanse Republiek. Ongepubliseerde MA verhande- ling, Potchefstroomse Universiteit vir Christelike Hoer Onderwys. Jooste, J P 1846. Die verhouding tussen kerk en stoat aan die Kaap tot die helfte ...

  4. Imaging van der Waals Interactions.

    Science.gov (United States)

    Han, Zhumin; Wei, Xinyuan; Xu, Chen; Chiang, Chi-Lun; Zhang, Yanxing; Wu, Ruqian; Ho, W

    2016-12-15

    The van der Waals interactions are responsible for a large diversity of structures and functions in chemistry, biology, and materials. Discussion of van der Waals interactions has focused on the attractive potential energy that varies as the inverse power of the distance between the two interacting partners. The origin of the attractive force is widely discussed as being due to the correlated fluctuations of electron charges that lead to instantaneous dipole-induced dipole attractions. Here, we use the inelastic tunneling probe to image the potential energy surface associated with the van der Waals interactions of xenon atoms.

  5. 'Kerk' en 'volk' uit die hoek van moderne samelewíngsteologieë

    African Journals Online (AJOL)

    gewil dat die liefde werksaam gemaak sou word deur middel van teg- niek en wetenskap. Deur die Colombiaanse samelewing te analiseer, het ek my vergewis van die noodsaak van 'n revolusie om iets te ete te kan gee aan wie honger het, iets te drinke aan wie dors het, kleding aan die naakte, en om die welsyn van die ...

  6. Van der Waals oxide heteroepitaxy

    Science.gov (United States)

    Chu, Ying-Hao

    2017-12-01

    The research field of oxide heteroepitaxy suffers from the characteristics of misfit strain and substrate clamping, hampering the optimization of performance and the gain of fundamental understanding of oxide systems. Recently, there are demonstrations on functional oxides epitaxially fabricated on layered muscovite substrate. In these heterostructures, due to the weak interaction between substrate and film, they show the lattice of films close to bulk with excellent strictive properties, suggesting that these critical problems can be potentially solved by van der Waals oxide heteroepitaxy. In addition, by exploiting the transparent and flexible features of muscovite, such a heteroepitaxy can deliver new material solutions to transparent soft technology. In this paper, the history, development, and current status of van der Waals oxide heteroepitaxy are addressed and discussed. In the end, new research directions in terms of fundamental study and practical application are proposed to highlight the importance of this research field.

  7. 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.

  8. The legacy of van der Waals

    OpenAIRE

    Ogilvie, J. F.

    2012-01-01

    Se explican las implicaciones físicas de la forma y la naturaleza de la ecuación de estado de van der Waals. Además, se discute la relación entre esta ecuación y las llamadas fuerzas y radios van der Waals. Se llega a la conclusión de que la ecuación de estado de van der Waals no es útil y que no debería utilizarse. The physical implications of the form and nature of the van der Waals equation of state are explained. The relation of this equation...

  9. Rememorant a Mies van der Rohe

    OpenAIRE

    Gómez Montenegro, Carlos

    1999-01-01

    Imatges del primer gratacels de Mies Van Der Rohe a través dels mitjans tècnics actuals. Imágenes del primer rascacielos de Mies Van Der Rohe através de los medios técnicos actuales. Peer Reviewed

  10. Temperature-Dependent van der Waals Forces

    Science.gov (United States)

    Parsegian, V. A.; Ninham, B. W.

    1970-01-01

    Biological systems can experience a strong van der Waals interaction involving electromagnetic fluctuations at the low frequency limit. In lipid-water mixtures the free energy of this interaction is proportional to temperature, primarily involves an entropy change, and has qualitative features of a “hydrophobic bond.” Protein-protein attraction in dilute solution is due as much to low frequency proton fluctuation (Kirkwood-Shumaker forces) and permanent dipole forces as to high frequency (infrared and UV) van der Waals intreactions. These conclusions are described in terms of numerical calculations via the Lifshitz theory of van der Waals forces. PMID:5449916

  11. Professor Willem van der Angeliaan / Aive Sarjas

    Index Scriptorium Estoniae

    Sarjas, Aive

    2010-01-01

    Läänemaal Koluvere hooldekodus kord nädalas tegevusteraapia teenust osutavast väikesest šetlandi tõugu ruunast Willem van der Angeliaanist ning tegevusterapeudi Moonika Salumaa tegevusteraapias kasutatavatest teooriatest ja meetoditest

  12. 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 ...

  13. Salient signature of van der Waals interactions

    Science.gov (United States)

    Via-Nadal, Mireia; Rodríguez-Mayorga, Mauricio; Matito, Eduard

    2017-11-01

    van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as 1 /R6 , where R is the dimer distance. Using perturbation theory, we find the leading term in the distance-based expansion of the intracule pair density at the interatomic distance. Our results unveil a universal 1 /R3 decay, which is less prone to numerical errors than the 1 /R6 dependency, and it is confirmed numerically in H2 and He2 molecules. This signature of van der Waals interactions can be directly used in the construction of approximate pair density and energy functionals including vdW corrections.

  14. van der Waals radii of noble gases.

    Science.gov (United States)

    Vogt, Jürgen; Alvarez, Santiago

    2014-09-02

    Consistent van der Waals radii are deduced for Ne-Xe, based on the noble gas···oxygen intermolecular distances found in gas phase structures. The set of radii proposed is shown to provide van der Waals distances for a wide variety of noble gas···element atom pairs that represent properly the distribution of distances both in the gas phase and in the solid state. Moreover, these radii show a smooth periodic trend down the group which is parallel to that shown by the halogens.

  15. Walter van der Cruijsen / Walter van der Cruijsen ; interv. Tilman Baumgärtel

    Index Scriptorium Estoniae

    Cruijsen, Walter van der

    2006-01-01

    1997. a. Berliinis tehtud intervjuu hollandi maali, võrgu- ja installatsioonikunstniku Walter van der Cruijseniga (sünd. 1958), kes kuulub Euroopa ühe edukama 1990-ndatel loodud võrguprojekti De Digitale Stad Amsterdam loojate hulka

  16. In honour of HW van der Merwe

    African Journals Online (AJOL)

    We all need joy, laughter, happiness and fun. Just like the flower gets all this from the sun ... I first met H.W. van der Merwe 50 years ago, in 1963, at Rhodes University,. Grahamstown, South Africa, where he ... primary and high school pupils, tertiary education students, teachers and parents, but also staff at 'places of safety',.

  17. 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:

  18. Molecule Matters van der Waals Molecules

    Indian Academy of Sciences (India)

    1884-03-24

    Petrus Josephus Wilhelmus Debije (Peter Joseph Williams Debye) was born on March 24, 1884 in Maastricht, Netherlands, which is. 167.5 km from Leiden, where van der Waals was born 37 years earlier [1,2]. Debye had his early education in maths and physics and got a degree in electrical engineering in 1905. Debye ...

  19. 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.

  20. Note on a van der Waals Gas.

    Science.gov (United States)

    Bauman, Robert P.; Harrison, Joseph G.

    1996-01-01

    Discusses the difficulties with the standard model for introduction of attractive forces into the van der Waals equation. Presents an analysis in terms of force and time delays and an alternative analysis for more advanced students in terms of energy. (JRH)

  1. Women Screenwriters : Paula van der Oest

    NARCIS (Netherlands)

    Willemsen, Steven; Nelmes, Jill; Selbo, Jule

    2015-01-01

    Contribution discussing the work of screenwriter and director Paula van der Oest (Laag-Soeren, 1965), who has been prolific in Dutch film and television from the 1990s up to the present, and whose screenplays are characterized by an empathetic take on societal and interpersonal themes.

  2. Thermodynamics of Van der Waals Fluids with quantum statistics

    CERN Document Server

    Redlich, Krzysztof

    2016-01-01

    We consider thermodynamics of the van der Waals fluid of quantum systems. We derive general relations of thermodynamic functions and parameters of any ideal gas and the corresponding van der Waals fluid. This provides unambiguous generalization of the classical van der Waals theory to quantum statistical systems. As an example, we apply the van der Waals fluid with fermi statistics to characterize the liquid-gas critical point in nuclear matter. We also introduce the Bose-Einstein condensation in the relativistic van der Waals boson gas, and argue, that it exhibits two-phase structure separated in space.

  3. Die pastorale terapeut as begeleier van ’n persoon met seksueel afwykende gedrag: ’n Hermeneutiese hoek

    Directory of Open Access Journals (Sweden)

    Stella D. Potgieter

    2012-11-01

    Full Text Available Voordat ’n pastorale terapeut ’n persoon met seksueel afwykende gedrag in die vorm van pedofilie, pastoraal bedien, is daar merkers wat in gedagte gehou moet word ten opsigte van die posisionering van die pastorale terapeut. Daar word aangeneem dat pedofilie nie genees kan word nie, maar slegs beheer en bestuur kan word. Pedofilie is nie net ’n saak vir ander wetenskappe nie, maar beslis ook ’n geestelike saak. Die persoon wat kinders molesteer, beleef dikwels ’n geestelike vakuum. As gevolg hiervan is sy geestelike dimensie remmend en destruktief. ’n Pastorale hermeneutiek is hier uiters belangrik. Dit beteken dat die pastorale terapeut die taak het om God se teenwoordigheid en verhaal vir die persoon met afwykende seksualiteit te vertolk, sodat sy behoeftes, lewenservaringe en nood in die lig van God se liefde en genade in sy lewe sal sin maak. Die pastorale terapeut kan die deelnemer help om te ko-konstrueer sonder om deskundige kennis op hom af te dwing. ’n Pastoraal-terapeutiese vertrouensverhouding en onvoorwaardelike aanvaarding moet sigbaar wees om die belangrikste medium van verandering en genesing te bewerkstellig. Wanneer die pastorale terapeut in verbondenheid met Christus self tot nederige diensbaarheid en medemenslikheid gesuiwer word, kom ’n ware pastoraal-terapeutiese verhouding van vertroue en onvoorwaardelike aanvaarding tot stand. Die pastorale terapeut behoort eers sy of haar eie vertrekpunte rakende pedofilie uit te klaar. Hy of sy sal met sy of haar eie seksualiteit, asook die van ander, gemaklik moet wees. Hierdie navorsing kan pastorale terapeute aanmoedig om ’n bydrae te lewer in die bemagtiging van die pedoseksuele persoon op geestelike gebied en sodoende ’n bydrae tot ’n veiliger gemeenskap lewer.The pastoral therapist as companion of a person displaying sexually deviant behaviour: A hermeneutic angle. Before a pastoral therapist can counsel a person who displays sexually deviant behaviour in the

  4. Superlubricity using repulsive van der Waals forces.

    Science.gov (United States)

    Feiler, Adam A; Bergström, Lennart; Rutland, Mark W

    2008-03-18

    Using colloid probe atomic force microscopy, we show that if repulsive van der Waals forces exist between two surfaces prior to their contact then friction is essentially precluded and supersliding is achieved. The friction measurements presented here are of the same order as the lowest ever recorded friction coefficients in liquid, though they are achieved by a completely different approach. A gold sphere attached to an AFM cantilever is forced to interact with a smooth Teflon surface (templated on mica). In cyclohexane, a repulsive van der Waals force is observed that diverges at short separations. The friction coefficient associated with this system is on the order of 0.0003. When the refractive index of the liquid is changed, the force can be tuned from repulsive to attractive and adhesive. The friction coefficient increases as the Hamaker constant becomes more positive and the divergent repulsive force, which prevents solid-solid contact, gets switched off.

  5. 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.

  6. Three Siblings with Van der Knaap Disease

    Directory of Open Access Journals (Sweden)

    Kamil Şahin

    2016-03-01

    Full Text Available Megalencephalic leukoencephalopathy with subcortical cysts, also known as van der Knaap disease, is a rare autosomal recessive disease. The disease develops as a consequence of mutations in the genes MLC1 and MLC2. A three years and nine months old male patient was operated for right inguinal hernia. Physical examination revealed macrocephalia, ataxia and mental retardation. Magnetic resonance imaging of the brain demonstrated megalencephalic leukoencephalopathy and subcortical cysts. These findings were consistent with the diagnosis of van der Knaap disease. The patient was born to consanguineous parents. Two siblings of the patient (brother aged 23 years and sister aged 19 years, who showed similar neurological features, underwent genetic investigation and MLC1 gene mutation was detected. The presenceof this rare disease was quite interesting. These cases point out that genetic counseling is of importance in our country where consanguineous marriage is common.

  7. Geometrothermodynamics of Van der Waals black hole

    Science.gov (United States)

    Hu, Yumin; Chen, Juhua; Wang, Yongjiu

    2017-12-01

    We study the geometrothermodynamics of a special asymptotically AdS black hole, i.e. Van der Waals ( VdW) black hole, in the extended phase space where the negative cosmological constant Λ can be regarded as thermodynamic pressure. Analysing some special conditions of this black hole with geometrothermodynamical method, we find a good correlation with ordinary cases according to the state equation.

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

    Science.gov (United States)

    2015-03-30

    Final 3. DATES COVERED (From - To) 14 Aug 13 to 13 Feb 15 4. TITLE AND SUBTITLE Nano Electronics on Atomically Controlled van der Waals ...dimensional (2D) van der Waals (vdW) materials for the realization of novel quantum electronic states. We employed molecular beam epitaxy (MBE) combined with...junctions that allowed to study transport across the van der Waals interface between the conductor and superconductor. Our observation of gate tunable

  9. Dr Jacob van der Land, marine biologist extraordinary

    NARCIS (Netherlands)

    Bruggen, van A.C.

    2001-01-01

    This contribution is an attempt to sketch the life and works of Dr Jacob van der Land, curator of worms and chief marine biologist of the National Museum of Natural History, on the occasion of his official retirement. Born in 1935, Jacob van der Land read biology at Leiden University (1958-1964),

  10. Photoresponse of Natural van der Waals Heterostructures.

    Science.gov (United States)

    Ray, Kyle; Yore, Alexander E; Mou, Tong; Jha, Sauraj; Smithe, Kirby K H; Wang, Bin; Pop, Eric; Newaz, A K M

    2017-06-27

    Van der Waals heterostructures consisting of two-dimensional materials offer a platform to obtain materials by design and are very attractive owing to unique electronic states. Research on 2D van der Waals heterostructures (vdWH) has so far been focused on fabricating individually stacked atomically thin unary or binary crystals. Such systems include graphene, hexagonal boron nitride, and members of the transition metal dichalcogenide family. Here we present our experimental study of the optoelectronic properties of a naturally occurring vdWH, known as franckeite, which is a complex layered crystal composed of lead, tin, antimony, iron, and sulfur. We present here that thin film franckeite (60 nm < d < 100 nm) behaves as a narrow band gap semiconductor demonstrating a wide-band photoresponse. We have observed the band-edge transition at ∼1500 nm (∼830 meV) and high external quantum efficiency (EQE ≈ 3%) at room temperature. Laser-power-resolved and temperature-resolved photocurrent measurements reveal that the photocarrier generation and recombination are dominated by continuously distributed trap states within the band gap. To understand wavelength-resolved photocurrent, we also calculated the optical absorption properties via density functional theory. Finally, we have shown that the device has a fast photoresponse with a rise time as fast as ∼1 ms. Our study provides a fundamental understanding of the optoelectronic behavior in a complex naturally occurring vdWH, and may pave an avenue toward developing nanoscale optoelectronic devices with tailored properties.

  11. Scaling laws for van der Waals interactions in nanostructured materials.

    Science.gov (United States)

    Gobre, Vivekanand V; Tkatchenko, Alexandre

    2013-01-01

    Van der Waals interactions have a fundamental role in biology, physics and chemistry, in particular in the self-assembly and the ensuing function of nanostructured materials. Here we utilize an efficient microscopic method to demonstrate that van der Waals interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of van der Waals interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

  12. Prof. Dr. A. J. H. van der Walt

    Directory of Open Access Journals (Sweden)

    J. C. Coetzee

    1956-03-01

    Full Text Available Prof. Van der Walt, die eerste prinsipaal van die Universiteit van Suid-Afrika en vroeër ook die eerste professor in die Geskiedenis aan die Potchefstroomse Universiteitskollege vir Christelike Hoër Onderwys, tree op 31 Maart 1956 uit die aktiewe universitêre diens.

  13. Laser Tuning in van der Waals Crystals.

    Science.gov (United States)

    Zheng, Wei; Li, Fadi; Li, Guo; Liang, Yufeng; Ji, Xu; Yang, Fan; Zhang, Zhaojun; Huang, Feng

    2018-01-31

    The great progress that optoelectronic technologies have achieved in van der Waals crystals promises the development of next-generation two-dimensional (2D) integrated optoelectronic systems (IOSs). Here, relying on the anomalous avoidance of pump-light absorption, the harvest of extremely strong Raman scattering, and the achievement of polarization inheritance by the designed optical geometry, we realized laser wavelength tuning with ultrahigh precision (0.01 nm/25 K) in layered MoS 2 and WS 2 by adjusting the temperature. Our results offer a potential approach for 2D laser tuning, while also building a substantial theoretical foundation, which might be of use in developing future wavelength-division-multiplexing technology in 2D IOSs.

  14. Image potential states from the van der Waals density functional.

    Science.gov (United States)

    Hamada, Ikutaro; Hamamoto, Yuji; Morikawa, Yoshitada

    2017-07-28

    The image potential state is one of the fundamental surface electronic states and has a great relevance to many surface phenomena, but its accurate description is a great challenge for the semilocal density functional. Here, we use the nonlocal van der Waals density functional to describe the image potential states of graphene, graphite, and carbon nanotubes. We found that although it does not yield the correct image potential outside the surface, the van der Waals density functional improves the description of image potential states because of the nonlocal correlation potential. Our study demonstrates the usefulness of the van der Waals density functional to study the surface electronic properties.

  15. Catalogus der Nederlandsche Mollusca van 's Rijks Museum van Natuurlijke Historie

    NARCIS (Netherlands)

    Vernhout, J.H.

    1916-01-01

    Als vervolg op den catalogus der land-, zoetwater- en brakwatermollusca, geef ik hier een lijst der zeemollusca van Nederland, in 's Rijks Museum van Natuurlijke Historie aanwezig op 1 September 1916. Onder de schelpen, die op onze stranden aanspoelen, vindt men vaak voorwerpen, die het voorkomen

  16. The dependence of scattering length on van der Waals interaction ...

    Indian Academy of Sciences (India)

    2016-06-16

    adiabatic effects. So inclusion of both these effects are extremely useful to describe the cold energy atomic collision processes. It could pro- vide better information if van der Waals interaction is included in all the systems with different ...

  17. Strong Van der Waals force in the hadron physics

    CERN Document Server

    Sawada, T

    2000-01-01

    Possible strong Van der Waals interaction between hadrons is searched in the P-wave amplitude of the pi-pi scattering by removing the cut of the two-pion exchange spectrum as well as the unitarity cut.

  18. Viermaal Van der Meijden: evolutie van de Heukels’ Flora van Nederland in de periode 1983–2005

    NARCIS (Netherlands)

    Duistermaat, Leni

    2009-01-01

    Dit artikel bespreekt hoe de Heukels’ Flora van Nederland in de vier edities die Ruud van der Meijden verzorgd heeft is veranderd. Aandacht gaat hierbij achtereenvolgens uit naar de sleutels, de illustraties, de selectie van de soorten voor opname in de Flora, de soortomgrenzingen en classificatie

  19. Simon van der Meer (1925-2011)

    CERN Multimedia

    2011-01-01

    Simon van der Meer was a true giant of modern particle physics, though a gentle one. His contributions to accelerator science remain vital for the operation of accelerators such as the LHC today. Simon was an electrical engineer who grew up in The Hague, moving on to Delft University to study electrical engineering. After a short stint with Philips, he came to CERN in 1956, just two years after the lab opened, and remained with us until his retirement in 1990.   Simon was an incredibly inventive man. When confronted with a problem, he would sink into deep reflection, rarely emerging until he had a solution. One of us, Steve Myers, remembers him as a man who did not suffer fools gladly, and who was extremely taciturn. Simon would never use two words where one would suffice. But that one word would invariably be the right one. Simon is best known for his contribution to the SPS collider project, for which he was awarded the Nobel Prize, jointly with Carlo Rubbia, in 1984. Stochastic cooling, the in...

  20. 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.

  1. Van der Waals Interactions Involving Proteins

    Science.gov (United States)

    Roth, Charles M.; Neal, Brian L.; Lenhoff, Abraham M.

    1996-01-01

    Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models. with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth.

  2. Recent progress in van der Waals heterojunctions.

    Science.gov (United States)

    Xia, Wanshun; Dai, Liping; Yu, Peng; Tong, Xin; Song, Wenping; Zhang, Guojun; Wang, Zhiming

    2017-03-30

    Following the development of many novel two-dimensional (2D) materials, investigations of van der Waals heterojunctions (vdWHs) have attracted significant attention due to their excellent properties such as smooth heterointerface, highly gate-tunable bandgap, and ultrafast carrier transport. Benefits from the atom-scale thickness, physical and chemical properties and ease of manipulation of the heterojunctions formulated by weak vdW forces were demonstrated to indicate their outstanding potential in electronic and optoelectronic applications, including photodetection and energy harvesting, and the possibility of integrating them with the existing semiconductor technology for the next-generation electronic and sensing devices. In this review, we summarized the recent developments of vdWHs and emphasized their applications. Basically, we introduced the physical properties and some newly discovered phenomena in vdWHs. Then, we emphatically presented four classical vdWHs and some novel heterostructures formed by vdW forces. Based on their unique physical properties and structures, we highlighted the applications of vdWHs including in photodiodes, phototransistors, tunneling devices, and memory devices. Finally, we provided a conclusion on the recent advances in vdWHs and outlined our perspectives. We aim for this review to serve as a solid foundation in this field and to pave the way for future research on vdW-based materials and their heterostructures.

  3. Strain engineering of van der Waals heterostructures.

    Science.gov (United States)

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

    2018-01-18

    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 interfaces. Here we present direct observations of the contrary by showing growth of vdWaals heterostructures with persistent in-plane strains up to 5% and we show that strain relaxation follows a not yet reported process distinctly different from strain relaxation in three-dimensionally bonded (3D) materials. For this, 2D bonded Bi2Te3-Sb2Te3 and 2D/3D bonded Bi2Te3-GeTe multilayered films are grown using Pulsed Laser Deposition (PLD) and their structure is monitored in situ using Reflective High Energy Electron Diffraction (RHEED) and post situ analysis is performed using Transmission Electron Microscopy (TEM). Strain relaxation is modeled and found to solely depend on the layer being grown and its initial strain. This insight demonstrates that strain engineering of 2D bonded heterostructures obeys different rules than hold for epitaxial 3D materials and opens the door to precise tuning of the strain state of the individual layers to optimize functional performance of vdWaals heterostructures.

  4. Evolutionary design of interfacial phase change van der Waals heterostructures.

    Science.gov (United States)

    Kalikka, Janne; Zhou, Xilin; Behera, Jitendra; Nannicini, Giacomo; Simpson, Robert E

    2016-10-27

    We use an evolutionary algorithm to explore the design space of hexagonal Ge 2 Sb 2 Te 5 ; a van der Waals layered two dimensional crystal heterostructure. The Ge 2 Sb 2 Te 5 structure is more complicated than previously thought. Predominant features include layers of Ge 3 Sb 2 Te 6 and Ge 1 Sb 2 Te 4 two dimensional crystals that interact through Te-Te van der Waals bonds. Interestingly, (Ge/Sb)-Te-(Ge/Sb)-Te alternation is a common feature for the most stable structures of each generation's evolution. This emergent rule provides an important structural motif that must be included in the design of high performance Sb 2 Te 3 -GeTe van der Waals heterostructure superlattices with interfacial atomic switching capability. The structures predicted by the algorithm agree well with experimental measurements on highly oriented, and single crystal Ge 2 Sb 2 Te 5 samples. By analysing the evolutionary algorithm optimised structures, we show that diffusive atomic switching is probable by Ge atoms undergoing a transition at the van der Waals interface from layers of Ge 3 Sb 2 Te 6 to Ge 1 Sb 2 Te 4 thus producing two blocks of Ge 2 Sb 2 Te 5 . Evolutionary methods present an efficient approach to explore the enormous multi-dimensional design parameter space of van der Waals bonded heterostructure superlattices.

  5. Van der Waals interaction in uniaxial anisotropic media.

    Science.gov (United States)

    Kornilovitch, Pavel E

    2013-01-23

    Van der Waals interactions between flat surfaces in uniaxial anisotropic media are investigated in the nonretarded limit. The main focus is the effect of nonzero tilt between the optical axis and the surface normal on the strength of the van der Waals attraction. General expressions for the van der Waals free energy are derived using the surface mode method and the transfer-matrix formalism. To facilitate numerical calculations a temperature-dependent three-band parameterization of the dielectric tensor of the liquid crystal 5CB is developed. A solid slab immersed in a liquid crystal experiences a van der Waals torque that aligns the surface normal relative to the optical axis of the medium. The preferred orientation is different for different materials. Two solid slabs in close proximity experience a van der Waals attraction that is strongest for homeotropic alignment of the intervening liquid crystal for all the materials studied. The results have implications for the stability of plate-like colloids in liquid crystal hosts.

  6. A cartography of the van der Waals territories.

    Science.gov (United States)

    Alvarez, Santiago

    2013-06-28

    The distribution of distances from atoms of a particular element E to a probe atom X (oxygen in most cases), both bonded and intermolecular non-bonded contacts, has been analyzed. In general, the distribution is characterized by a maximum at short E···X distances corresponding to chemical bonds, followed by a range of unpopulated distances--the van der Waals gap--and a second maximum at longer distances--the van der Waals peak--superimposed on a random distribution function that roughly follows a d(3) dependence. The analysis of more than five million interatomic "non-bonded" distances has led to the proposal of a consistent set of van der Waals radii for most naturally occurring elements, and its applicability to other element pairs has been tested for a set of more than three million data, all of them compared to over one million bond distances.

  7. Annulled van der Waals interaction and nanosecond Rydberg quantum gates

    CERN Document Server

    Shi, Xiao-Feng

    2016-01-01

    A pair of neutral atoms separated by several microns and prepared in identical s-states of large principal quantum number experience a van der Waals interaction. If microwave fields are used to generate a superposition of s-states with different principal quantum numbers, a null point may be found at which a specific superposition state experiences no van der Waals interaction. An application of this novel Rydberg state in a quantum controlled-Z gate is proposed, which takes advantage of GHz rate transitions to nearby Rydberg states. A gate operation time in the tens of nanoseconds is predicted.

  8. van der Woude syndrome- a syndromic form of orofacial clefting

    OpenAIRE

    R Sudhakara Reddy; T. Ramesh; Vijayalaxmi, N.; Lavanya Reddy, R.; L A Swapna; T Rajesh Singh

    2012-01-01

    Van der Woude Syndrome is the most common form of syndromic orofacial clefting, accounting for 2% of all cases, and has the phenotype that most closely resembles the more common non-syndromic forms. The syndrome has an autosomal dominant hereditary pattern with variable expressivity and a high degree of penetrance with cardinal clinical features of lip pits with a cleft lip, cleft palate, or both. This case report describes van der Woude syndrome in a 19 year old male patient with a specific ...

  9. Effective field theories for van der Waals interactions

    Science.gov (United States)

    Brambilla, Nora; Shtabovenko, Vladyslav; Tarrús Castellà, Jaume; Vairo, Antonio

    2017-06-01

    Van der Waals interactions between two neutral but polarizable systems at a separation R much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular and condensed matter physics to strong interactions and gravity. In this paper, we reexamine the dispersive van der Waals interactions between two hydrogen atoms. The novelty of the analysis resides in the usage of nonrelativistic effective field theories of quantum electrodynamics. In this framework, the van der Waals potential acquires the meaning of a matching coefficient in an effective field theory, dubbed van der Waals effective field theory, suited to describe the low-energy dynamics of an atom pair. It may be computed systematically as a series in R times some typical atomic scale and in the fine-structure constant α . The van der Waals potential gets short-range contributions and radiative corrections, which we compute in dimensional regularization and renormalize here for the first time. Results are given in d space-time dimensions. One can distinguish among different regimes depending on the relative size between 1 /R and the typical atomic bound-state energy, which is of order m α2. Each regime is characterized by a specific hierarchy of scales and a corresponding tower of effective field theories. The short-distance regime is characterized by 1 /R ≫m α2 and the leading-order van der Waals potential is the London potential. We also compute next-to-next-to-next-to-leading-order corrections. In the long-distance regime we have 1 /R ≪m α2. In this regime, the van der Waals potential contains contact terms, which are parametrically larger than the Casimir-Polder potential that describes the potential at large distances. In the effective field theory, the Casimir-Polder potential counts as a next-to-next-to-next-to-leading-order effect. In the intermediate-distance regime, 1 /R ˜m α2, a significantly more complex

  10. van der Waals interaction potential between Rydberg atoms near surfaces

    Science.gov (United States)

    Block, Johannes; Scheel, Stefan

    2017-12-01

    van der Waals interactions, as a result of the exchange of photons between particles, can be altered by modifying the environment through which these photons propagate. As a consequence, phenomena such as the Rydberg blockade mechanism between highly excited atoms or excitons can be controlled by adding reflecting surfaces. We provide the quantum electrodynamic framework for the van der Waals interaction in the nonretarded limit that is relevant for long-wavelength transitions, such as those between Rydberg systems, and show its intimate connection with common static dipole-dipole interactions, thereby providing a generalization to include macroscopic bodies.

  11. Li intercalation in graphite: a van der Waals density functional study

    NARCIS (Netherlands)

    Hazrati, E.; de Wijs, G.A.; Brocks, G.

    2014-01-01

    Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals

  12. Sum rule expressions for bounds on Van der Waals coefficients

    NARCIS (Netherlands)

    Luyckx, R.; Coulon, P.; Lekkerkerker, H.N.W.

    1979-01-01

    We present a simple matrix solution for the moment equations that occur in recently discovered bounds on van der Waals coefficients. Using this matrix solution it is possible to express these new bounds directly in terms of the oscillator strength sum rules of the interacting systems.

  13. Nucleotide insertion initiated by van derWaals interaction during ...

    Indian Academy of Sciences (India)

    Keywords. Interacting biomolecules; peptide-bond formation; generalized van der Waals interaction; ionization energy theory. Abstract. We present here an unambiguous theoretical analyses and to show that the exclusive biochemical reaction involved in a single nucleotide insertion into the DNA primer can be efficiently ...

  14. Mies van der Rohe preemia 2011 / Karen Jagodin

    Index Scriptorium Estoniae

    Jagodin, Karen, 1982-

    2011-01-01

    20. juunil antakse Barcelonas inglise arhitektile Sir David Chipperfieldile Berliini Neues Museumi restaureerimise eest üle 2011. aasta Mies van der Rohe arhitektuuripreemia. Nimetatud võidutöö viis suuremat konkurenti, varem preemia pälvinud hooneid ja nende autoreid. Sir David Chipperfieldist, Berliini Neues Muuseumi restaureerimisest. Loetletud preemia nominendid Eestist

  15. Šveitsi hommage Mies van der Rohele / Kai Lobjakas

    Index Scriptorium Estoniae

    Lobjakas, Kai, 1975-

    1999-01-01

    Šveitsi väikelinna Buschi ehitatud voolava ruumilahendusega maja meenutab Mies van der Rohe kujundatud saksa paviljoni maailmanäitusel Barcelonas. Materjalideks betoon, puit, klaas. Loodud on palju erineva kõrgusega pindu maja ja seda ümbritseva müüri vahel. Interjööris punakas tammepuit. Arhitekt: Peter+Christian Frei, Architekten.

  16. Artificially stacked atomic layers: toward new van der Waals solids.

    Science.gov (United States)

    Gao, Guanhui; Gao, Wei; Cannuccia, E; Taha-Tijerina, Jaime; Balicas, Luis; Mathkar, Akshay; Narayanan, T N; Liu, Zhen; Gupta, Bipin K; Peng, Juan; Yin, Yansheng; Rubio, Angel; Ajayan, Pulickel M

    2012-07-11

    Strong in-plane bonding and weak van der Waals interplanar interactions characterize a large number of layered materials, as epitomized by graphite. The advent of graphene (G), individual layers from graphite, and atomic layers isolated from a few other van der Waals bonded layered compounds has enabled the ability to pick, place, and stack atomic layers of arbitrary compositions and build unique layered materials, which would be otherwise impossible to synthesize via other known techniques. Here we demonstrate this concept for solids consisting of randomly stacked layers of graphene and hexagonal boron nitride (h-BN). Dispersions of exfoliated h-BN layers and graphene have been prepared by liquid phase exfoliation methods and mixed, in various concentrations, to create artificially stacked h-BN/G solids. These van der Waals stacked hybrid solid materials show interesting electrical, mechanical, and optical properties distinctly different from their starting parent layers. From extensive first principle calculations we identify (i) a novel approach to control the dipole at the h-BN/G interface by properly sandwiching or sliding layers of h-BN and graphene, and (ii) a way to inject carriers in graphene upon UV excitations of the Frenkell-like excitons of the h-BN layer(s). Our combined approach could be used to create artificial materials, made predominantly from inter planar van der Waals stacking of robust bond saturated atomic layers of different solids with vastly different properties.

  17. THE PORTRAITS OF SIMON VAN DER STEL, FIRST GOVERNOR ...

    African Journals Online (AJOL)

    sequence of ancestral portraits, and so they furnished these two paintings with .... remained rooted down into the present century.10. In his .... Bedaux,. 8. Stel Foundation.20. Dr. Punt had even succeeded in tracing another portrait of Van der Stel, a matter about which I shall have more to say later on. It is typical of the whole.

  18. Interlayer excitons in a bulk van der Waals semiconductor

    DEFF Research Database (Denmark)

    Arora, Ashish; Drueppel, Matthias; Schmidt, Robert

    2017-01-01

    , 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. 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...

  20. Layered van der Waals crystals with hyperbolic light dispersion

    DEFF Research Database (Denmark)

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

    2017-01-01

    -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...

  1. The dielectric genome of van der Waals heterostructures

    DEFF Research Database (Denmark)

    Andersen, Kirsten; Latini, Simone; Thygesen, Kristian Sommer

    2015-01-01

    Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic properties. Abinitio calculations should in principle provide...

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

    DEFF Research Database (Denmark)

    Latini, Simone

    Van der Waals heterostructures (vdWHs) represent a novel and largely unexplored class of materials. Since 2013, when Geim and Grigorieva first conceived the stacking of 2D (two-dimensional) materials to create artificial layered structures with tailored properties, a number of promising (opto...

  3. Johannes Diderik van der Waals (1837-1923)

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 7. Johannes Diderik van der Waals (1837-1923). Featured Scientist Volume 15 Issue 7 July 2010 pp 682-682. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/015/07/0682-0682. Resonance ...

  4. High Photovoltaic Quantum Efficiency in Ultrathin van der Waals Heterostructures.

    Science.gov (United States)

    Wong, Joeson; Jariwala, Deep; Tagliabue, Giulia; Tat, Kevin; Davoyan, Artur R; Sherrott, Michelle C; Atwater, Harry A

    2017-07-25

    We report experimental measurements for ultrathin (van der Waals heterostructures exhibiting external quantum efficiencies exceeding 50% and show that these structures can achieve experimental absorbance >90%. By coupling electromagnetic simulations and experimental measurements, we show that pn WSe 2 /MoS 2 heterojunctions with vertical carrier collection can have internal photocarrier collection efficiencies exceeding 70%.

  5. Somatotropin physiology - a review | van der Walt | South African ...

    African Journals Online (AJOL)

    South African Journal of Animal Science. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 24, No 1 (1994) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register. Somatotropin physiology - a review. JG van der ...

  6. Microscopic derivation of macroscopic Van der Waals forces

    NARCIS (Netherlands)

    Renne, M.J.; Nijboer, B.R.A.

    1967-01-01

    For a general system of isotropic harmonic oscillators with non-retarded dipole interaction a formula for the interatomic forces is derived. It is used to give an atomistic derivation of macroscopic Van der Waals forces in terms of the dielectric constant.

  7. 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...

  8. Hopf Bifurcation of Compound Stochastic van der Pol System

    Directory of Open Access Journals (Sweden)

    Shaojuan Ma

    2016-01-01

    Full Text Available Hopf bifurcation analysis for compound stochastic van der Pol system with a bound random parameter and Gaussian white noise is investigated in this paper. By the Karhunen-Loeve (K-L expansion and the orthogonal polynomial approximation, the equivalent deterministic van der Pol system can be deduced. Based on the bifurcation theory of nonlinear deterministic system, the critical value of bifurcation parameter is obtained and the influence of random strength δ and noise intensity σ on stochastic Hopf bifurcation in compound stochastic system is discussed. At last we found that increased δ can relocate the critical value of bifurcation parameter forward while increased σ makes it backward and the influence of δ is more sensitive than σ. The results are verified by numerical simulations.

  9. Poisson-Boltzmann Calculations: van der Waals or Molecular Surface?

    Science.gov (United States)

    Pang, Xiaodong; Zhou, Huan-Xiang

    2012-01-01

    The Poisson-Boltzmann equation is widely used for modeling the electrostatics of biomolecules, but the calculation results are sensitive to the choice of the boundary between the low solute dielectric and the high solvent dielectric. The default choice for the dielectric boundary has been the molecular surface, but the use of the van der Waals surface has also been advocated. Here we review recent studies in which the two choices are tested against experimental results and explicit-solvent calculations. The assignment of the solvent high dielectric constant to interstitial voids in the solute is often used as a criticism against the van der Waals surface. However, this assignment may not be as unrealistic as previously thought, since hydrogen exchange and other NMR experiments have firmly established that all interior parts of proteins are transiently accessible to the solvent. PMID:23293674

  10. Grippers Based on Opposing Van Der Waals Adhesive Pads

    Science.gov (United States)

    Parness, Aaron (Inventor); Kennedy, Brett A. (Inventor); Heverly, Matthew C (Inventor); Cutkosky, Mark R. (Inventor); Hawkes, Elliot Wright (Inventor)

    2016-01-01

    Novel gripping structures based on van der Waals adhesive forces are disclosed. Pads covered with fibers can be activated in pairs by opposite forces, thereby enabling control of the adhesive force in an ON or OFF state. Pads can be used in groups, each comprising a group of opposite pads. The adhesive structures enable anchoring forces that can resist adverse forces from different directions. The adhesive structures can be used to enable the operation of robots on surfaces of space vehicles.

  11. Van der woude syndrome with an unusual intraoral finding

    Directory of Open Access Journals (Sweden)

    Gargi S Sarode

    2011-01-01

    Full Text Available Orofacial manifestations of Van der Woude syndrome (VWS include cleft lip or palate, lower lip pits, hypodontia, hypernasal voice, cleft or bifid uvula, syngnathia, narrow high arched palate, and ankyloglossia. Extraoral manifestations include limb anomalies, popliteal webs, accessory nipples, congenital heart defects, and Hirschsprung disease. We report an interesting case of VWS with characteristic orofacial features along with an unusual additional finding of fusion of primary mandibular left lateral incisor and canine in a 7-year-old boy.

  12. 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.

  13. Disaini ja rahvaste saatusest / Daniel Van der Velden ; interv. Kristjan Mändmaa

    Index Scriptorium Estoniae

    Van der Velden, Daniel

    2008-01-01

    17.-27. X 2008 oli Eesti Kunstiakadeemias näitus "Marsilt. Omaalgatuslikud projektid graafilises disainis". Kuraatorid: tšehhi disainerid Adam Machacek ja Radim Peshko. 17. X esinesid EKA saalis loengutega James Goggin Londoni firmast Practice ja Daniel van der Velden Hollandi disainikollektiivist Metahaven. 16. V osales D. van der Velden Eesti Disainiinstituudi korraldatud kohabrändingu-teemalises ümarlauas. D. van der Velden disaini, poliitika ja kohabrändingu tulevikust, Metahaveni disainitöödest

  14. Disaini ja rahvaste saatusest / Daniel Van der Velden ; intervjueerinud Kristjan Mändmaa

    Index Scriptorium Estoniae

    Van der Velden, Daniel

    2011-01-01

    17.-27. X 2008 oli Eesti Kunstiakadeemias näitus "Marsilt. Omaalgatuslikud projektid graafilises disainis". Kuraatorid: tšehhi disainerid Adam Machacek ja Radim Peshko. 17. X esinesid EKA saalis loengutega James Goggin Londoni firmast Practice ja Daniel van der Velden Hollandi disainikollektiivist Metahaven. 16. V osales D. van der Velden Eesti Disainiinstituudi korraldatud kohabrändingu-teemalises ümarlauas. D. van der Velden disaini, poliitika ja kohabrändingu tulevikust, Metahaveni disainitöödest

  15. Dairi storytelling and stories in the Batak Reader of Herman Neubronner van der Tuuk

    Directory of Open Access Journals (Sweden)

    Clara Brakel Papenhuyzen

    2016-07-01

    Full Text Available In this article I first discuss how texts of Dairi stories collected in the nineteenth century by Herman Neubronner van der Tuuk relate to storytelling, and question whether the development of written versions of stories necessarily endangers the practice of storytelling. Then I investigate how written versions of Dairi stories in Van der Tuuk’s Batak Reader relate to each other and to the printed text, based on texts in manuscripts collected by Van der Tuuk. In conclusion I discuss the possible aim of Van der Tuuk’s Batak Reader, focussing on the Dairi section, which has not been dealt with in earlier publications.

  16. Carvacrolreiches Oregano-Öl als Futterzusatz: Interview met Hans van der Mheen

    NARCIS (Netherlands)

    Grohs, Birgit; Mheen, van der H.J.C.J.

    2011-01-01

    In dit interview met Hans van der Mheen van het PPO-agv te Lelystad worden de mogelijkheden van het gebruik van etherische olie gewonnen uit oregano; origanum vulgare en origanum heracleoticum, geteeld in Nederland besproken. De olie kan gebruikt worden in voer voor pluimvee en varkens. Gezocht

  17. 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.

  18. Simon van der Meer in the AA Control Room

    CERN Multimedia

    CERN PhotoLab

    1984-01-01

    Simon van der Meer, spiritus rector of the Antiproton Accumulator, in the AA Control Room. Inventor of stochastic cooling, on which the AA was based, and of the magnetic horn, with which the antiprotons were focused, he also wrote most of the software with which the AA was controlled, and spent uncountable numbers of hours in this chair to tickle the AA to top performance. 8 months after this picture was taken, he received, in October 1984, the Nobel prize, together with Carlo Rubbia, the moving force behind the whole Proton-Antiproton Collider project that led to the discovery, in 1983, of the W and Z intermediate bosons.

  19. Nonadditivity of van der Waals forces on liquid surfaces.

    Science.gov (United States)

    Venkataram, Prashanth S; Whitton, Jeremy D; Rodriguez, Alejandro W

    2016-09-01

    We present an approach for modeling nanoscale wetting and dewetting of textured solid surfaces that exploits recently developed, sophisticated techniques for computing exact long-range dispersive van der Waals (vdW) or (more generally) Casimir forces in arbitrary geometries. We apply these techniques to solve the variational formulation of the Young-Laplace equation and predict the equilibrium shapes of liquid-vacuum interfaces near solid gratings. We show that commonly employed methods of computing vdW interactions based on additive Hamaker or Derjaguin approximations, which neglect important electromagnetic boundary effects, can result in large discrepancies in the shapes and behaviors of liquid surfaces compared to exact methods.

  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. Band Offsets Engineering for van der Waals Heterostructure Devices

    Science.gov (United States)

    Koda, Daniel S.; Bechstedt, Friedhelm; Marques, Marcelo; Teles, Lara K.

    Two-dimensional crystals (2D) and their stacks in van der Waals heterostructures became prospective for novel devices and physics. To surmount commensurability limitations within first-principles investigations, the coincidence lattice method is developed, enabling studies on interlayer twist and quasiparticle corrections despite limited computational resources. Interesting properties are observed within stacked systems, such as structural deformation on contact, strong orbital hybridization, and tunable band offsets by application of pressure and vertical electric fields. These studies could help to develop versatile electronic and optoelectronic devices and unravel new physics within 2D interfaces.

  2. Van der Woude syndrome: Management in the mixed dentition

    Directory of Open Access Journals (Sweden)

    Sonahita Agarwal

    2013-01-01

    Full Text Available This article presents the case of a patient with Van der Woude syndrome treated with orthodontic and orthopedic intervention in the mixed dentition stage. The patient had a bilateral cleft of the lip and alveolus accompanied by lip pits on the lower lip. Intra-orally, there was bilateral anterior and posterior cross-bite with a collapsed maxilla. The maxillary transverse deficiency was managed with orthopedic expansion and the second phase of treatment involved secondary alveolar bone grafting followed by retention with functional regulator-3. The mild maxillary retrognathia and deficient lip support was managed with dental compensation.

  3. Paramedian bilateral lip pits with sinuses (Van der Woude syndrome

    Directory of Open Access Journals (Sweden)

    Thirupambaram Natarajasundaram Uma Maheswari

    2008-01-01

    Full Text Available Genes the basic units of heredity, contain blue prints for human growth and development. A change or alteration in a single gene on chromosome number causes one Van der Woude syndrome (VWS. Features of VWS include lip pits on the lower lip, cleft palate alone or with cleft lip in some cases, missing teeth, syngnathia and ankyloglossia. The features of VWS are discussed along with two clinical case presentations. Bilateral lip pits with sinuses, surgically corrected cleft lip, cleft palate and few missing teeth were appreciated in both the cases.

  4. Skynbaar ‘onmoontlike’ kunsvorme: Strijdom van der Merwe se aardkuns in die konteks van die Suid-Afrikaanse kunsmark

    Directory of Open Access Journals (Sweden)

    Jean le Clus-Theron

    2012-11-01

    Full Text Available Hierdie artikel bied ’n ondersoek na die werk van Strijdom van der Merwe, die gedagte van aardkuns en die kunstenaarsboek in die konteks van die historiese en eietydse kunsmark. Die stelling dat ‘indien iets kuns genoem kan word, kan dit ook verkoop word’ word gebruik as vertrekpunt – ook in die geval van kunsvorme wat skynbaar ‘onmoontlik’ is om te verkoop, soos aardkuns. Hierdie artikel besin oor die werk van Strijdom van der Merwe, die bekendste Suid Afrikaanse aardkunstenaar, binne die ietwat ongewone konteks (vir aardkuns van die Suid-Afrikaanse kunsmark. Hy is ’n suksesvolle voltydse aardkunstenaar; nogal ’n uitsonderlike verskynsel binne die Suid-Afrikaanse kunsomgewing. Aardkuns is allerweë in die 1960s beskou as ’n ‘onmoontlike’ kunsvorm om te verkoop, en hierdie artikel ondersoek die geldigheid van hierdie stelling vir vandag. Die navorsingsmetode van die artikel is semi-gestruktureerde onderhoude en ’n literatuurstudie. My argument is, met verwysing na Van der Merwe se werk, dat die stelling ‘indien iets kuns genoem kan word, dit verkoopbaar is’ waar mag wees, maar met die moontlike voorbehoud van ‘verkoopbaar – op die een of ander manier’.

  5. Bartholomeus van der Helst (1613-1670): een studie naar zijn leven en zijn werk

    NARCIS (Netherlands)

    van Gent, J.F.J.M.

    2011-01-01

    Bartholomeus van der Helst was a leading portrait painter in the Northern Netherlands in the 17th century. This monograph reconstructs his career and his circle of patrons based on the surviving works and documents. Van der Helst was born in Haarlem around 1613. In the early 1630s he moved to

  6. Mihkelson paljastas van der Lindeni ärihuvid Venemaal / Helga Koger

    Index Scriptorium Estoniae

    Koger, Helga, 1945-

    2007-01-01

    Riigikogu EL asjade komisjoni esimees Marko Mihkelson tutvustas materjale, mis viitavad hiljuti Eestit kritiseerinud Euroopa Nõukogu Parlamentaarse Assamblee presidendi Rene van der Linderi ärihuvile Venemaal. Mihkelsoni sõnade järgi võivad van der Lindenil olla majandushuvid seoses Vladimiri oblasti Sobinski rajooni rajatava tööstuspargiga

  7. The influence of surface irregularities upon the Van der Waals forces between macroscopic bodies

    NARCIS (Netherlands)

    Bree, J.L.M.J. van; Poulis, J.A.; Verhaar, B.J.; Schram, K.

    1974-01-01

    An expression is derived for the Van der Waals force between two semi-infinite bodies with small surface irregularities. Calculations are given both for the plane-plane and the plane-sphere configuration. The value of the correction from the surface irregularities upon the Van der Waals force is

  8. J.T. van der Kemp and Eighteenth century coded subjectivity | Smit ...

    African Journals Online (AJOL)

    It then proceeds to an analysis of the impact of J.T. van der Kemp, 1799-1804. Theoretically I draw on the distinction between morality and ethics by Michel Foucault as well as his theorising of eighteenth century representational thought. Keywords: J.T. van der Kemp, morality, ethics, models for missionary engagement, ...

  9. 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.

    2017-09-01

    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 MoS2 or WS2 for stacks prepared by mechanical exfoliation in air. However, for two technologically important transition metal dichalcogenide (TMDC) systems, MoSe2 and WSe2, our measurement of interlayer separations provide the first evidence for impurity species being trapped at buried interfaces with hBN: interfaces which are flat at the nanometer length scale. While decreasing the thickness of encapsulated WSe2 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 NbSe2 can be fabricated into heterostructures with pristine interfaces by processing in an inert-gas environment. Finally we find that adopting glove-box transfer significantly improves the quality of interfaces for WSe2 compared to processing in air.

  10. Franckeite as a naturally occurring van der Waals heterostructure

    Science.gov (United States)

    Molina-Mendoza, Aday J.; Giovanelli, Emerson; Paz, Wendel S.; Niño, Miguel Angel; Island, Joshua O.; Evangeli, Charalambos; Aballe, Lucía; Foerster, Michael; van der Zant, Herre S. J.; Rubio-Bollinger, Gabino; Agraït, Nicolás; Palacios, J. J.; Pérez, Emilio M.; Castellanos-Gomez, Andres

    2017-01-01

    The fabrication of van der Waals heterostructures, artificial materials assembled by individual stacking of 2D layers, is among the most promising directions in 2D materials research. Until now, the most widespread approach to stack 2D layers relies on deterministic placement methods, which are cumbersome and tend to suffer from poor control over the lattice orientations and the presence of unwanted interlayer adsorbates. Here, we present a different approach to fabricate ultrathin heterostructures by exfoliation of bulk franckeite which is a naturally occurring and air stable van der Waals heterostructure (composed of alternating SnS2-like and PbS-like layers stacked on top of each other). Presenting both an attractive narrow bandgap (<0.7 eV) and p-type doping, we find that the material can be exfoliated both mechanically and chemically down to few-layer thicknesses. We present extensive theoretical and experimental characterizations of the material's electronic properties and crystal structure, and explore applications for near-infrared photodetectors. PMID:28194037

  11. Synthetic Nanosheets of Natural van der Waals Heterostructures.

    Science.gov (United States)

    Banik, Ananya; Biswas, Kanishka

    2017-11-13

    Creation of new van der Waals heterostructures by stacking different two dimensional (2D) crystals on top of each other in a chosen sequence is the next challenge after the discovery of graphene, mono/few layer of h-BN, and transition-metal dichalcogenides. However, chemical syntheses of van der Waals heterostructures are rarer than the physical preparation techniques. Herein, we demonstrate the kinetic stabilization of 2D ultrathin heterostructure (ca. 1.13-2.35 nm thick) nanosheets of layered intergrowth SnBi 2 Te 4 , SnBi 4 Te 7 , and SnBi 6 Te 10 , which belong to the Sn m Bi 2n Te 3n+m homologous series, by a simple solution based synthesis. Few-layer nanosheets exhibit ultralow lattice thermal conductivity (κ lat ) of 0.3-0.5 W m -1  K -1 and semiconducting electron-transport properties with high carrier mobility. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. van der Waals forces influencing adhesion of cells

    Science.gov (United States)

    Kendall, K.; Roberts, A. D.

    2015-01-01

    Adhesion molecules, often thought to be acting by a ‘lock and key’ mechanism, have been thought to control the adhesion of cells. While there is no doubt that a coating of adhesion molecules such as fibronectin on a surface affects cell adhesion, this paper aims to show that such surface contamination is only one factor in the equation. Starting from the baseline idea that van der Waals force is a ubiquitous attraction between all molecules, and thereby must contribute to cell adhesion, it is clear that effects from geometry, elasticity and surface molecules must all add on to the basic cell attractive force. These effects of geometry, elasticity and surface molecules are analysed. The adhesion force measured between macroscopic polymer spheres was found to be strongest when the surfaces were absolutely smooth and clean, with no projecting protruberances. Values of the measured surface energy were then about 35 mJ m−2, as expected for van der Waals attractions between the non-polar molecules. Surface projections such as abrasion roughness or dust reduced the molecular adhesion substantially. Water cut the measured surface energy to 3.4 mJ m−2. Surface active molecules lowered the adhesion still further to less than 0.3 mJ m−2. These observations do not support the lock and key concept. PMID:25533101

  13. Electromagnetically induced transparency with controlled van der Waals interaction

    Science.gov (United States)

    Wu, Huaizhi; Bian, Meng-Meng; Shen, Li-Tuo; Chen, Rong-Xin; Yang, Zhen-Biao; Zheng, Shi-Biao

    2014-10-01

    We study the electromagnetically induced transparency (EIT) effect with two individually addressed four-level Rydberg atoms subjected to the interatomic van der Waals interaction. We derive an effectively atomic Raman transition model where two ladders of the usual Rydberg EIT setting terminating at the same upper Rydberg level of long radiative lifetime are turned into a Rydberg EIT λ setup via two-photon transitions, leaving the middle levels of each ladder largely detuned from the coupling and probe laser beams. It can hence overcome the limits of applications for EIT with atoms of the ladder-type level configuration involving a strongly decaying intermediate state by inducing coherence between two ground states. By probing one of the atoms, we observe four doublets of absorption induced by the Autler-Townes splitting and the van der Waals interaction. In particular, we find that the location of the EIT center remains unchanged compared to the interatomic-interaction-free case, which demonstrates that the interference among the multiple transition channels is basically destructive. The EIT with controlled Rydberg-Rydberg interaction among a few atoms provides a versatile tool for engineering the propagation dynamics of light.

  14. van der Waals forces influencing adhesion of cells.

    Science.gov (United States)

    Kendall, K; Roberts, A D

    2015-02-05

    Adhesion molecules, often thought to be acting by a 'lock and key' mechanism, have been thought to control the adhesion of cells. While there is no doubt that a coating of adhesion molecules such as fibronectin on a surface affects cell adhesion, this paper aims to show that such surface contamination is only one factor in the equation. Starting from the baseline idea that van der Waals force is a ubiquitous attraction between all molecules, and thereby must contribute to cell adhesion, it is clear that effects from geometry, elasticity and surface molecules must all add on to the basic cell attractive force. These effects of geometry, elasticity and surface molecules are analysed. The adhesion force measured between macroscopic polymer spheres was found to be strongest when the surfaces were absolutely smooth and clean, with no projecting protruberances. Values of the measured surface energy were then about 35 mJ m(-2), as expected for van der Waals attractions between the non-polar molecules. Surface projections such as abrasion roughness or dust reduced the molecular adhesion substantially. Water cut the measured surface energy to 3.4 mJ m(-2). Surface active molecules lowered the adhesion still further to less than 0.3 mJ m(-2). These observations do not support the lock and key concept. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  15. van der Waals epitaxy of Ge films on mica

    Science.gov (United States)

    Littlejohn, A. J.; Xiang, Y.; Rauch, E.; Lu, T.-M.; Wang, G.-C.

    2017-11-01

    To date, many materials have been successfully grown on substrates through van der Waals epitaxy without adhering to the constraint of lattice matching as is required for traditional chemical epitaxy. However, for elemental semiconductors such as Ge, this has been challenging and therefore it has not been achieved thus far. In this paper, we report the observation of Ge epitaxially grown on mica at a narrow substrate temperature range around 425 °C. Despite the large lattice mismatch (23%) and the lack of high in-plane symmetry in the mica surface, an epitaxial Ge film with [111] out-of-plane orientation is observed. Crystallinity and electrical properties degrade upon deviation from the ideal growth temperature, as shown by Raman spectroscopy, X-ray diffraction, and Hall effect measurements. X-ray pole figure analysis reveals that there exist multiple rotational domains in the epitaxial Ge film with dominant in-plane orientations between Ge [" separators="|1 ¯10 ] and mica[100] of (20 n )°, where n = 0, 1, 2, 3, 4, 5. A superlattice area mismatch model was used to account for the likelihood of the in-plane orientation formation and was found to be qualitatively consistent with the observed dominant orientations. Our observation of Ge epitaxy with one out-of-plane growth direction through van der Waals forces is a step toward the growth of single crystal Ge films without the constraint in the lattice and symmetry matches with the substrates.

  16. Improved description of soft layered materials with van der Waals density functional theory.

    Science.gov (United States)

    Graziano, Gabriella; Klimeš, Jiří; Fernandez-Alonso, Felix; Michaelides, Angelos

    2012-10-24

    The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimeš et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.

  17. A New Method for Suppressing Periodic Narrowband Interference Based on the Chaotic van der Pol Oscillator

    Science.gov (United States)

    Lu, Jia; Zhang, Xiaoxing; Xiong, Hao

    The chaotic van der Pol oscillator is a powerful tool for detecting defects in electric systems by using online partial discharge (PD) monitoring. This paper focuses on realizing weak PD signal detection in the strong periodic narrowband interference by using high sensitivity to the periodic narrowband interference signals and immunity to white noise and PD signals of chaotic systems. A new approach to removing the periodic narrowband interference by using a van der Pol chaotic oscillator is described by analyzing the motion characteristic of the chaotic oscillator on the basis of the van der Pol equation. Furthermore, the Floquet index for measuring the amplitude of periodic narrowband signals is redefined. The denoising signal processed by the chaotic van der Pol oscillators is further processed by wavelet analysis. Finally, the denoising results verify that the periodic narrowband and white noise interference can be removed efficiently by combining the theory of the chaotic van der Pol oscillator and wavelet analysis.

  18. Ds Dirk van der Hoff se bydrae tot die ontwikkeling van die Christelik-nasionale onderwysstelsel in die ZAR

    Directory of Open Access Journals (Sweden)

    E. Oliver

    1992-01-01

    Full Text Available Reverend Dirk van der Hoff's contribution to the development of Christian National Education in the Zuid-Afrikaansche Republiek Today, Afrikaners are closely associated with the Christian National system of education. This system has a long and interesting history and many people have been involved in its development. This article shows the vital and essential role that Reverend Dirk van der Hoff, the first resident minister of religion in the ZAR, played in the structuring of CNE.

  19. Entanglement growth during Van der Waals like phase transition

    Science.gov (United States)

    Xu, Hao

    2017-09-01

    We address the problem of describing the coexistence state of two different black holes and Van der Waals like phase transition in Reissner-Nordström-AdS space-time. We start by a small charged black hole, then introduce a collapsing neutral thin-shell described by Vaidya metric to form a large one. The formation of the large black hole does not change the temperature and free energy of the initial state. We discuss the entanglement growing during the phase transition. The transition is always continuous and the saturation time is determined by the final state. It opens a possibility for studying the holography from excited states to excited states.

  20. Multifunctional high-performance van der Waals heterostructures

    Science.gov (United States)

    Huang, Mingqiang; Li, Shengman; Zhang, Zhenfeng; Xiong, Xiong; Li, Xuefei; Wu, Yanqing

    2017-12-01

    A range of novel two-dimensional materials have been actively explored for More Moore and More-than-Moore device applications because of their ability to form van der Waals heterostructures with unique electronic properties. However, most of the reported electronic devices exhibit insufficient control of multifunctional operations. Here, we leverage the band-structure alignment properties of narrow-bandgap black phosphorus and large-bandgap molybdenum disulfide to realize vertical heterostructures with an ultrahigh rectifying ratio approaching 106 and on-off ratio up to 107. Furthermore, we design and fabricate tunable multivalue inverters, in which the output logic state and window of the mid-logic can be controlled by specific pairs of channel length and, most importantly, by the electric field, which shifts the band-structure alignment across the heterojunction. Finally, high gains over 150 are achieved in the inverters with optimized device geometries, showing great potential for future logic applications.

  1. Flexible ferroelectric element based on van der Waals heteroepitaxy.

    Science.gov (United States)

    Jiang, Jie; Bitla, Yugandhar; Huang, Chun-Wei; Do, Thi Hien; Liu, Heng-Jui; Hsieh, Ying-Hui; Ma, Chun-Hao; Jang, Chi-Yuan; Lai, Yu-Hong; Chiu, Po-Wen; Wu, Wen-Wei; Chen, Yi-Chun; Zhou, Yi-Chun; Chu, Ying-Hao

    2017-06-01

    We present a promising technology for nonvolatile flexible electronic devices: A direct fabrication of epitaxial lead zirconium titanate (PZT) on flexible mica substrate via van der Waals epitaxy. These single-crystalline flexible ferroelectric PZT films not only retain their performance, reliability, and thermal stability comparable to those on rigid counterparts in tests of nonvolatile memory elements but also exhibit remarkable mechanical properties with robust operation in bent states (bending radii down to 2.5 mm) and cycling tests (1000 times). This study marks the technological advancement toward realizing much-awaited flexible yet single-crystalline nonvolatile electronic devices for the design and development of flexible, lightweight, and next-generation smart devices with potential applications in electronics, robotics, automotive, health care, industrial, and military systems.

  2. The vibration of nanosprings affected by van der Waals interactions

    Science.gov (United States)

    Ben, Sudong; Yu, Peishi

    2016-01-01

    The vibration of tightly helical nanosprings affected by van der Waals (vdW) interactions is investigated based on continuum modelling. Explicit solutions are derived to clarify the influence of initial pitch, stiffness and the number of nanosprings on the period, frequency and amplitude of the vibration. Unlike classic linear/nonlinear springs, the waveform of the vibration is always asymmetric for tightly helical nanosprings due to the asymmetry of vdW attraction and repulsion. The at most three equilibrium positions for the nanosprings strongly depend on the deformation due to competition between the vdW interactions and the elastic energy of the nanosprings. This study provides physical insights into the origin of the novel dynamic properties of such nanosprings. PMID:27843397

  3. 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.

  4. Van Der Waals black holes in d dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Delsate, Térence; Mann, Robert [Department of Theoretical and Mathematical Physics, University of Mons,7000 Mons (Belgium); Department of Physics and Astronomy, University of Waterloo,Waterloo, Ontario, N2L 3G1 (Canada)

    2015-02-11

    We generalize the recent solution proposed by Rajagopal et al. to arbitrary number of dimensions and horizon topologies. We comment on the regime of validity of these solution. Among our main results, we argue that the Van Der Waals (VdW) black hole (BH) metric is to be interpreted as a near horizon metric. This is supported by inspecting the energy conditions. We analyze the limiting cases of a perfect fluid, interacting points and non interacting balls gas equation of state and map them to known black holes. Finally, we provide a case study by comparing the Reissner-Nordström and VdW BH close to the horizon and show that they are qualitatively similar for some range of the horizon radius.

  5. [Dingeman van der Vliet, veterinary artist, 1792-1866].

    Science.gov (United States)

    van der Vliet, Marius

    2003-01-01

    Dingeman van der Vliet (1792-1866) from Zierikzee in province of Zeeland, was one of the first officially trained veterinarians in the Netherlands. He was sent to Paris on the order of Louis Napoleon, king of Holland, at the expense of the Dutch government. In the period of his stay at the Veterinary School in Alfort (1808-1811) he wrote a great number of letters to his parents and friends. His letters give insight in the daily life of the school in Alfort and the festivities in Paris during the reign of the emperor Napoleon Bonaparte. In a second article, the laborious built-up of a veterinary practice in those days will be described.

  6. Layered van der Waals crystals with hyperbolic light dispersion

    DEFF Research Database (Denmark)

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

    2017-01-01

    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...... 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...

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

    Directory of Open Access Journals (Sweden)

    Gwan-Hyoung Lee

    2014-09-01

    Full Text Available 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 MoS2 heterostructures for memory devices; graphene/MoS2/WSe2/graphene vertical p-n junctions for photovoltaic devices, and organic crystals on hBN with graphene electrodes for high-performance transistors.

  8. Concurrent Van der Woude syndrome and Turner syndrome: A case report

    OpenAIRE

    Los, Evan; Baines, Hayley; Guttmann-Bauman, Ines

    2017-01-01

    Most cases of Van der Woude syndrome are caused by a mutation to interferon regulatory factor 6 on chromosome 1. Turner syndrome is caused by complete or partial absence of the second sex chromosome in girls. We describe a unique case of the two syndromes occurring concurrently though apparently independently in a girl with Van der Woude syndrome diagnosed at birth and Turner syndrome at 14 years 9 months. Short stature was initially misattributed to Van der Woude syndrome and pituitary insuf...

  9. 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

    The ideas of van der Waals have resulted to cubic equations of state like Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR) which are widely used in the petroleum and chemical industries. It is often thought that the range of applicability of van der Waals-type models is limited to mixtures...... 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...

  10. Jacobus Schroeder van der Kolk (1797-1862): his resistance against materialism.

    Science.gov (United States)

    Eling, P

    1998-07-01

    Schroeder van der Kolk is regarded as the founder of Dutch psychiatry and neurology. This paper describes his vitalistic views on the relation between body and soul, as formulated by him in a series of lectures. These lectures were intended to counteract the materialistic tendencies of some of Schroeder van der Kolk's French and German contemporaries. It is argued that Schroeder van der Kolk can be regarded as the transition in Holland from the "Naturphilosophie" approach to the modern experimental approach in physiology. Copyright 1998 Academic Press.

  11. Die onsienlike son. Jacobus van der Riet. Pretoria: Protea Boek ...

    African Journals Online (AJOL)

    grafiese aantekeninge oor die heiliges ('n soort kriptiese weergawe van die bekende genre van die vitae oftewel heilige-lewens van die. Middeleeue) wat in die gedigte behandel word asook die aantal afbeeldings van ikone (ge- skilder deur Julia Bridget Hayes) van som- mige van die heiliges wat ook in kleur opge-.

  12. 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...

  13. Enhanced Chiral Discriminatory van der Waals Interactions Mediated by Chiral Surfaces

    Science.gov (United States)

    Barcellona, Pablo; Safari, Hassan; Salam, A.; Buhmann, Stefan Yoshi

    2017-05-01

    We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with electric, magnetic, and chiral response to nontrivial environments. The force is evaluated using second-order perturbation theory with an effective Hamiltonian. Chiral media enhance or reduce the free interaction via many-body interactions, making it possible to measure the chiral contributions to the van der Waals force with current technology. The van der Waals interaction is discriminatory with respect to enantiomers of different handedness and could be used to separate enantiomers. We also suggest a specific geometric configuration where the electric contribution to the van der Waals interaction is zero, making the chiral component the dominant effect.

  14. Jazõk do demokrati ne dovedjot / Max van der Stoel

    Index Scriptorium Estoniae

    Stoel, Max van der, 1924-2011

    1999-01-01

    OSCE vähemusrahvuste ülemkomissari Max van der Stoeli pöördumine Lennart Meri poole seoses riigikeele oskuse nõude sisseviimisega Riigikogu valimise ja kohaliku omavalitsuse volikogu valimise seadusesse

  15. ENPA juht usub Vene arengusse / Rene van der Linden ; interv. Erkki Bahovski

    Index Scriptorium Estoniae

    Linden, Rene van der

    2006-01-01

    Vt. ka Postimees : na russkom jazõke 2. juuni lk. 7. Euroopa Nõukogu Parlamentaarse Assamblee president Rene van der Linden Euroopa Nõukogu (EN) rollist, Venemaa ja Eesti arengutest EN-i liikmena. Lisa: Euroopa parlamentide kogu

  16. The scholar and the state in search of van der Waerden

    CERN Document Server

    Soifer, Alexander

    2015-01-01

    Bartel Leendert van der Waerden made major contributions to algebraic geometry, abstract algebra, quantum mechanics, and other fields. He liberally published on the history of mathematics. His 2-volume work Modern Algebra is one of the most influential and popular mathematical books ever written. It is therefore surprising that no monograph has been dedicated to his life and work. Van der Waerden’s record is complex. In attempting to understand his life, the author assembled thousands of documents from numerous archives in Germany, the Netherlands, Switzerland and the United States which revealed fascinating and often surprising new information about van der Waerden. Soifer traces Van der Waerden’s early years in a family of great Dutch public servants, his life as professor in Leipzig during the entire Nazi period, and his personal and professional friendship with one of the great physicists Werner Heisenberg. We encounter heroes and villains and a much more numerous group in between these two extremes. ...

  17. Enhanced Chiral Discriminatory van der Waals Interactions Mediated by Chiral Surfaces.

    Science.gov (United States)

    Barcellona, Pablo; Safari, Hassan; Salam, A; Buhmann, Stefan Yoshi

    2017-05-12

    We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with electric, magnetic, and chiral response to nontrivial environments. The force is evaluated using second-order perturbation theory with an effective Hamiltonian. Chiral media enhance or reduce the free interaction via many-body interactions, making it possible to measure the chiral contributions to the van der Waals force with current technology. The van der Waals interaction is discriminatory with respect to enantiomers of different handedness and could be used to separate enantiomers. We also suggest a specific geometric configuration where the electric contribution to the van der Waals interaction is zero, making the chiral component the dominant effect.

  18. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...... shows that the van der Waals density functional is applicable to realistic surfaces. The need for physically correct surface models, especially for open surfaces, is also illustrated. Finally the parameters for the anisotropic interaction of O-2 with Al are calculated....

  19. van der Waals screening by single-layer graphene and molybdenum disulfide.

    Science.gov (United States)

    Tsoi, Stanislav; Dev, Pratibha; Friedman, Adam L; Stine, Rory; Robinson, Jeremy T; Reinecke, Thomas L; Sheehan, Paul E

    2014-12-23

    A sharp tip of atomic force microscope is employed to probe van der Waals forces of a silicon oxide substrate with adhered graphene. Experimental results obtained in the range of distances from 3 to 20 nm indicate that single-, double-, and triple-layer graphenes screen the van der Waals forces of the substrate. Fluorination of graphene, which makes it electrically insulating, lifts the screening in the single-layer graphene. The van der Waals force from graphene determined per layer decreases with the number of layers. In addition, increased hole doping of graphene increases the force. Finally, we also demonstrate screening of the van der Waals forces of the silicon oxide substrate by single- and double-layer molybdenum disulfide.

  20. De mens in zijn totaliteit. De antropologische benadering in het werk van Lammert van der Horst (1893-1978

    Directory of Open Access Journals (Sweden)

    Bart Karstens

    2010-09-01

    Full Text Available The totality of man. The anthropological approach to psychiatry in the work of Lammert van der Horst (1893-1978 The anthropological approach was one of the new approaches to psychiatry that emerged in the interbellum. In the Netherlands professor Van der Horst (VU-university Amsterdam and the municipal University of Amsterdam was its most prominent proponent. The general idea of the anthropological approach was to integrate the various ways of knowing then available. A psychiatric disease was seen as the result of a failure in the self-realisation of the individual person. This required to consider all relevant aspects relating to the patient’s existence. How to tailor these ideas to concrete forms of diagnosis and methods of treatment was no easy matter and Van der Horst devoted himself all his life to this task. He first sought to classify man in three or four types of character inspired by the works of Heymans and Kretschmer. Then he tried to give the specific human aspect its place in psychiatry by introducing a ‘pneumatic’ dimension in his analysis of persons. He also connected this dimension to Calvinism, the church he belonged to. In the 1940’s he made a turn towards existentialism and tried to connect this philosophy to anthropological psychiatry. In spite of its fragmentary appearance I believe it is possible to discern a degree of continuity in the work of Van der Horst. The concern with the specifically human was always central to him. Moreover Van der Horst saw no strict divide between addressing questions in psychiatry and thinking about the greater questions of life which provides an explanation for his meandering thoughts. The dissertation of J.H. van den Berg which appeared in 1946 offers an interesting contrast to Van der Horst. To Van den Berg the anthropological approach was no more than a method best developed by Binswanger. Van den Berg tested this method and concluded that the approach could offer hermeneutic

  1. Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

    DEFF Research Database (Denmark)

    Winther, Kirsten Trøstrup; Thygesen, Kristian Sommer

    2017-01-01

    The idea of combining different two-dimensional (2D) crystals in van der Waals heterostructures (vdWHs) has led to a new paradigm for band structure engineering with atomic precision. Due to the weak interlayer couplings, the band structures of the individual 2D crystals are largely preserved upon...... with the polarisability of the 2D material. Our work demonstrates that dielectric engineering via van der Waals heterostructuring represents a promising strategy for tailoring the band structure of 2D materials....

  2. Graphene Substrate for van der Waals Epitaxy of Layer-Structured Bismuth Antimony Telluride Thermoelectric Film.

    Science.gov (United States)

    Kim, Eun Sung; Hwang, Jae-Yeol; Lee, Kyu Hyoung; Ohta, Hiromichi; Lee, Young Hee; Kim, Sung Wng

    2017-02-01

    Graphene as a substrate for the van der Waals epitaxy of 2D layered materials is utilized for the epitaxial growth of a layer-structured thermoelectric film. Van der Waals epitaxial Bi 0.5 Sb 1.5 Te 3 film on graphene synthesized via a simple and scalable fabrication method exhibits good crystallinity and high thermoelectric transport properties comparable to single crystals. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Resource Letter VWCPF-1: Van der Waals and Casimir-Polder forces

    OpenAIRE

    Milton, Kimball A.

    2011-01-01

    This Resource Letter provides a guide to the literature on van der Waals and Casimir-Polder forces. Journal articles, books, and other documents are cited on the following topics: van der Waals forces, retarded dispersion forces or Casimir-Polder forces between atoms or molecules, Casimir-Polder forces between a molecule and a dielectric or conducting body, the summation of Casimir-Polder forces as leading to the Casimir and Lifshitz forces between conducting and dielectric bodies, Casimir fr...

  4. Equation of State for the Two-component Van der Waals Gas with Relativistic Excluded Volumes

    OpenAIRE

    Zeeb, Gebhard; Bugaev, Kyrill A.; Reuter, Philipp T.; Stöcker, Horst

    2002-01-01

    A canonical partition function for the two-component excluded volume model is derived, leading to two different van der Waals approximations. The one is known as the Lorentz-Berthelot mixture and the other has been proposed recently. Both models are analysed in the canonical and grand canonical ensemble. In comparison with the one-component van der Waals excluded volume model the suppression of particle densities is reduced in these two-component formulations, but in two essentially different...

  5. Formation and dynamics of van der Waals molecules in buffer-gas traps

    OpenAIRE

    Brahms, Nathan; Tscherbul, Timur V.; Zhang, Peng; Kłos, Jacek; Forrey, Robert C.; Au, Yat Shan; Sadeghpour, H. R.; Dalgarno, A.; Doyle, John M.; Walker, Thad G.

    2011-01-01

    We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows that, at typical experimental parameters, thermodynamics favors the formation of van der Waals complexes composed of a helium atom bound to most open-shell atoms and molecules, and that complex formation occurs quickly enough to ensure chemical equilibrium. F...

  6. The Institutional Fan-Made Paratext: the Case of the Van Der Memes

    OpenAIRE

    Brembilla, Paola

    2013-01-01

    This paper discusses the case of the Van Der Memes, internet memes based on close-ups of actor James Van Der Beek emoting feelings which, born as user-generated content (UGC), end up working as marketing tools for a rebranding campaign of the actor. Framing the case study into the complexity of contemporary mediascape, a digital environment where corporate branding strategies progress alongside remix culture, the analysis will unfold along two main directions: on the one hand, we will see ...

  7. Surface energy and wettability of van der Waals structures

    Science.gov (United States)

    Annamalai, Meenakshi; Gopinadhan, Kalon; Han, Sang A.; Saha, Surajit; Park, Hye Jeong; Cho, Eun Bi; Kumar, Brijesh; Patra, Abhijeet; Kim, Sang-Woo; Venkatesan, T.

    2016-03-01

    The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability.The wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces; however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In this paper, we report the wetting behaviour of vdW heterostructures which include chemical vapor deposition (CVD) grown graphene, molybdenum disulfide (MoS2) and tungsten disulfide (WS2) on few layers of hexagon boron nitride (h-BN) and SiO2/Si. Our study clearly shows that while this class of two-dimensional materials are not completely wetting transparent, there seems to be a significant amount of influence on their wetting properties by the underlying substrate due to dominant vdW forces. Contact angle measurements indicate that graphene and graphene-like layered transitional metal dichalcogenides invariably have intrinsically dispersive surfaces with a dominating London-vdW force-mediated wettability. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06705

  8. Electrotunable artificial molecules based on van der Waals heterostructures.

    Science.gov (United States)

    Zhang, Zhuo-Zhi; Song, Xiang-Xiang; Luo, Gang; Deng, Guang-Wei; Mosallanejad, Vahid; Taniguchi, Takashi; Watanabe, Kenji; Li, Hai-Ou; Cao, Gang; Guo, Guang-Can; Nori, Franco; Guo, Guo-Ping

    2017-10-01

    Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications.

  9. 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...

  10. van der Waals Layered Materials: Opportunities and Challenges.

    Science.gov (United States)

    Duong, Dinh Loc; Yun, Seok Joon; Lee, Young Hee

    2017-12-26

    Since graphene became available by a scotch tape technique, a vast class of two-dimensional (2D) van der Waals (vdW) layered materials has been researched intensively. What is more intriguing is that the well-known physics and chemistry of three-dimensional (3D) bulk materials are often irrelevant, revealing exotic phenomena in 2D vdW materials. By further constructing heterostructures of these materials in the planar and vertical directions, which can be easily achieved via simple exfoliation techniques, numerous quantum mechanical devices have been demonstrated for fundamental research and technological applications. It is, therefore, necessary to review the special features in 2D vdW materials and to discuss the remaining issues and challenges. Here, we review the vdW materials library, technology relevance, and specialties of vdW materials covering the vdW interaction, strong Coulomb interaction, layer dependence, dielectric screening engineering, work function modulation, phase engineering, heterostructures, stability, growth issues, and the remaining challenges.

  11. 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.

  12. Van der Waals torque induced by external magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Esquivel-Sirvent, R.; Cocoletzi, G. H.; Palomino-Ovando, M.

    2010-01-01

    We present a method for inducing and controlling van der Waals torques between two parallel slabs using a constant magnetic field. The torque is calculated using the Barash theory of dispersive torques. In III–IV semiconductors such as InSb, the effect of an external magnetic field is to induce an optical anisotropy, in an otherwise isotropic material, that will in turn induce a torque. The calculations of the torque are done in the Voigt configuration, with the magnetic field parallel to the surface of the slabs. As a case study we consider a slab made of calcite and a second slab made of InSb. In the absence of magnetic field there is no torque. As the magnetic field increases, the optical anisotropy of InSb increases and the torque becomes different from zero, increasing with the magnetic field. The resulting torque is of the same order of magnitude as that calculated using permanent anisotropicmaterials when the magnetic fields is close to 1 T.

  13. Van der Waals dispersion forces between dielectric nanoclusters.

    Science.gov (United States)

    Kim, Hye-Young; Sofo, Jorge O; Velegol, Darrell; Cole, Milton W; Lucas, Amand A

    2007-02-13

    Various methods are evaluated for their ability to calculate accurate van der Waals (VDW) dispersion forces between nanoclusters. We compare results for spheres using several methods: the simple Hamaker two-body method, the Lifshitz (DLP) theory with the Derjaguin approximation, the Langbein result for spheres, and our "coupled dipole method" (CDM). The assumptions and shortcomings of each method are discussed. The CDM accounts for all n-body forces, does not assume a continuous and homogeneous dielectric function in each material, accounts for the discreteness of atoms in the particles, can be used for particles of arbitrary shape, and can exactly include the effects of various media. At present, the CDM does not account for retardation. It is shown that even for spheres, methods other than the CDM often give errors of 20% or more for VDW dispersion forces between typical dielectric materials. A related calculation for metals reveals an error in the Hamaker two-body result of nearly a factor of 2.

  14. LA CASA CON PATIO EN MIES VAN DER ROHE / House with patio from Mies van der Rohe

    Directory of Open Access Journals (Sweden)

    José Altés Bustelo

    2013-05-01

    Full Text Available RESUMEN Una revisión del tema Casa con Patio, con especial atención a los planteamientos desarrollados por Mies van der Rohe durante sus últimos años en Berlín, a propósito del conocido dibujo denominado “Casa con tres patios”. Se explora su pensamiento arquitectónico a partir de los datos historiográficos de su trayectoria, más los que se pueden deducir del análisis de los dibujos y croquis previos del arquitecto. El conjunto de proyectos en que aparece el tema es muy amplio durante ese tiempo y los dibujos conservados ofrecen múltiples reflexiones. Sobre ese soporte se examinan conceptos relativos a la definición espacial y formal, donde aparecen cuestiones que ligan esa definición con los sistemas y materiales constructivos. Malla estructural, muro, pared de vidrio y patio vividero, vinculados necesariamente a sus respectivas cualidades tectónicas, adquieren el sentido de materiales de proyecto utilizados para definir un particular modo de entender la arquitectura en el que el usuario está presente siempre como destinatario de la misma. Finalmente, se plantea la utilidad didáctica del análisis de esos dibujos para el progreso del conocimiento en el proyecto arquitectónico.SUMMARY A review of the theme, House with Patio, with special reference to the plans developed by Mies van der Rohe during his last years in Berlin, in relation to the well–known drawing called: “House with three patios”. His architectural thoughts are explored through the historiographic data of his career, plus those that can be deduced from the analysis of the architect’s previous drawings and sketches. The group of projects, in which the theme appears is prolific from that time, and the preserved drawings offer multiple opportunities for reflection. Concepts on that medium are examined, relative to spatial and formal definition, where questions appear that link that definition with the constructive systems and materials. Structural mesh

  15. van't Hoff-van der Waals osmotic pressure and energy transformers

    Science.gov (United States)

    Zener, Clarence; Levenson, William

    1983-01-01

    We find the van't Hoff relations between osmotic pressure, freezing point depression, and boiling point elevation provide a clue on how, by using salt solutions, one may lower the cost of extracting power from low-grade heat sources. In particular, the ratio of 7 between the heat of evaporation and the heat of freezing of pure water suggests a chemical system that raises 7-fold the temperature difference between heat source and heat sink, while decreasing by the same factor the heat flux. Heat exchangers dominate the cost of heat engines operating upon low-grade heat. Their area for a fixed power output is inversely proportional to the available temperature differential. Herein lies the potential for a great cost reduction. We show that the simple van der Waals concept of a gas of hard elastic spheres suffices to understand the colligative properties of salt solutions, at least up to the concentration of the eutectic composition. This concept enables us to physically interpret the thermodynamic processes during the concentration of salt solutions by evaporation and during the mixing of ice and solid salt hydrates at their eutectic temperature. These are identical to the thermodynamic processes taking place during the isothermal compression and expansion of gases in pumps and in turbines. PMID:16593343

  16. van't Hoff-van der Waals osmotic pressure and energy transformers.

    Science.gov (United States)

    Zener, C; Levenson, W

    1983-07-01

    We find the van't Hoff relations between osmotic pressure, freezing point depression, and boiling point elevation provide a clue on how, by using salt solutions, one may lower the cost of extracting power from low-grade heat sources. In particular, the ratio of 7 between the heat of evaporation and the heat of freezing of pure water suggests a chemical system that raises 7-fold the temperature difference between heat source and heat sink, while decreasing by the same factor the heat flux. Heat exchangers dominate the cost of heat engines operating upon low-grade heat. Their area for a fixed power output is inversely proportional to the available temperature differential. Herein lies the potential for a great cost reduction. We show that the simple van der Waals concept of a gas of hard elastic spheres suffices to understand the colligative properties of salt solutions, at least up to the concentration of the eutectic composition. This concept enables us to physically interpret the thermodynamic processes during the concentration of salt solutions by evaporation and during the mixing of ice and solid salt hydrates at their eutectic temperature. These are identical to the thermodynamic processes taking place during the isothermal compression and expansion of gases in pumps and in turbines.

  17. 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.

  18. Taurodontism and Van der Woude syndrome. Is there an association?

    Science.gov (United States)

    Nawa, Hiroyuki; Oberoi, Snehlata; Vargervik, Karin

    2008-09-01

    To report the occurrence of taurodontism in a clinical sample of Van der Woude syndrome (VWS) and describe its association with hypodontia and cleft type. This retrospective, cross-sectional study was carried out on chart reviews and radiographs of 13 persons with VWS. Mean age was 10 years 11 months +/- 1 year 5 months. Panoramic radiographs were used to confirm the presence or absence of teeth and to measure crown body and root lengths of mandibular first molars. Three-dimensional cone beam computed tomography (CT) scans were available on two persons with VWS. Both volumetric and linear measurements were obtained. The occurrence of taurodontism of the mandibular first molar was 35%: 27% hypodont and 8% mesodont. Of the 13 subjects with VWS, 6 (4 males and 2 females) had at least one tooth identified with taurodontism. Half of the cases were unilateral and half were bilateral, and all of the unilateral cases were on the left side. Five of the six subjects with taurodontism had missing incisors and premolars. Taurodontism was two times more frequent in those who were missing their second premolars than in those who had their second premolars. There was no correlation between cleft type and presence of taurodontism. The cone beam CT pilot study on two persons showed very abnormal morphology of both crown and roots, which was not apparent on the standard panoramic radiograph. Both the volumetric and linear measurements of the ratio of crown body to root were highly indicative of taurodontism. Further genetic studies are needed. There is a likely association between VWS and taurodontism.

  19. Clamping instability and van der Waals forces in carbon nanotube mechanical resonators.

    Science.gov (United States)

    Aykol, Mehmet; Hou, Bingya; Dhall, Rohan; Chang, Shun-Wen; Branham, William; Qiu, Jing; Cronin, Stephen B

    2014-05-14

    We investigate the role of weak clamping forces, typically assumed to be infinite, in carbon nanotube mechanical resonators. Due to these forces, we observe a hysteretic clamping and unclamping of the nanotube device that results in a discrete drop in the mechanical resonance frequency on the order of 5-20 MHz, when the temperature is cycled between 340 and 375 K. This instability in the resonant frequency results from the nanotube unpinning from the electrode/trench sidewall where it is bound weakly by van der Waals forces. Interestingly, this unpinning does not affect the Q-factor of the resonance, since the clamping is still governed by van der Waals forces above and below the unpinning. For a 1 μm device, the drop observed in resonance frequency corresponds to a change in nanotube length of approximately 50-65 nm. On the basis of these findings, we introduce a new model, which includes a finite tension around zero gate voltage due to van der Waals forces and shows better agreement with the experimental data than the perfect clamping model. From the gate dependence of the mechanical resonance frequency, we extract the van der Waals clamping force to be 1.8 pN. The mechanical resonance frequency exhibits a striking temperature dependence below 200 K attributed to a temperature-dependent slack arising from the competition between the van der Waals force and the thermal fluctuations in the suspended nanotube.

  20. De betekenis van Johan Buitendags stellingname in theologie der ...

    African Journals Online (AJOL)

    29 juli 2016 ... te hebben. Moltmann stemt immers met Goethe in dat aan alle verschijnselen en partiële kennis 'jenes dunkle Totum' ten grondslag ligt, waardoor wat er ook in de levende natuur gebeurt, dit in relatie staat tot het 'Ganze' van de werkelijkheid. Van dit 'vage' geheel van de werkelijkheid weet Moltmann te.

  1. Maria van der Hoeven, the Netherlands minister for education, culture and science, visited CERN

    CERN Multimedia

    maximilien Brice

    2005-01-01

    On 21 April, the Netherlands Minister for Education, Culture and Science, Mrs Maria van der Hoeven, was welcomed to CERN by the Director-General, Robert Aymar, and the Chief Scientific Officer, Jos Engelen. Minister van der Hoeven visited the ATLAS installations, the LHC tunnel and the magnet assembly and test hall before meeting a group of young scientists from the Netherlands. Picture 05 : from left to right, Frank Linde, Director of the Netherlands National Institute for Nuclear Physics and High Energy Physics (NIKHEF), Jos Engelen, CERN's Chief Scientific Officer, Maria van der Hoeven, Netherlands Minister for Education, Culture and Science, and Herman Ten Kate, Head of the ATLAS magnet project, visiting the ATLAS assembly hall.Picture 09 ; Here she talks with, from left to right, Jos Engelen, CERN's chief scientific officer, Peter Jenni, the ATLAS spokesman, Herman Ten Kate, head of the ATLAS magnet project, and Frank Linde, director of the Netherlands National Institute for Nuclear Physics and High Ener...

  2. Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory

    CERN Document Server

    Ambrosetti, Alberto

    2016-01-01

    The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two specifically-designed methods are also developed in order to effectively include dynamical screening effects: the DFT/vdW-WF2p method, based on the generation of Maximally Localized Wannier Functions, and the RPAp scheme (in two variants), based on a single-oscillator model of the localized electron response. Comparison with results obtained without explicit inclusion of van der Waals effects, such as with the LDA, PBE, PBEsol, or the hybrid PBE0 functional, elucidates the importance of a suitable description of screened van der Waals interactions even in the case of strong metal bonding. Many-body effects are also quantitatively evaluated within the RPAp approach.

  3. Van der Waals universality in homonuclear atom-dimer elastic collisions

    CERN Document Server

    Giannakeas, P

    2016-01-01

    The universal aspects of atom-dimer elastic collisions are investigated within the framework of Faddeev equations. The two-body interactions between the neutral atoms are approximated by the separable potential approach. Our analysis considers a pure van der Waals potential tail as well as soft-core van der Waals interactions permitting us in this manner to address the universally general features of atom-dimer resonant spectra. In particular, we show that the atom-dimer resonances are solely associated with the {\\it excited} Efimov states. Furthermore, the positions of the corresponding resonances for a soft-core potentials with more than 5 bound states are in good agreement with the corresponding results from an infinitely deep pure van der Waals tail potential.

  4. Van der Waals interaction torque and force between dielectrically anisotropic layered media

    CERN Document Server

    Lu, Bing-Sui

    2016-01-01

    We analyse the van der Waals interaction for a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic medium. We investigate the van der Waals torque and force for the following cases: (i) a pair of single anisotropic layers, (ii) a single anisotropic layer interacting with a multilayered slab consisting of alternating anisotropic and isotropic layers, and (iii) a pair of multilayered slabs each consisting of alternating anisotropic and isotropic layers, looking at the cases where the optical axes lie parallel and/or perpendicular to the plane of the layers. For the first case, the optical axes of the oppositely facing anisotropic layers of the two interacting slabs generally have an angular mismatch, and within each multilayered slab the optical axes may either be the same, or undergo constant angular increments across the anisotropic layers. In particular, we examine how the behaviors of the van der Waals torque and force can be "tuned" by adjusting the layer th...

  5. 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...... nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals...

  6. Periodic potentials in hybrid van der Waals heterostructures formed by supramolecular lattices on graphene.

    Science.gov (United States)

    Gobbi, Marco; Bonacchi, Sara; Lian, Jian X; Liu, Yi; Wang, Xiao-Ye; Stoeckel, Marc-Antoine; Squillaci, Marco A; D'Avino, Gabriele; Narita, Akimitsu; Müllen, Klaus; Feng, Xinliang; Olivier, Yoann; Beljonne, David; Samorì, Paolo; Orgiu, Emanuele

    2017-03-21

    The rise of 2D materials made it possible to form heterostructures held together by weak interplanar van der Waals interactions. Within such van der Waals heterostructures, the occurrence of 2D periodic potentials significantly modifies the electronic structure of single sheets within the stack, therefore modulating the material properties. However, these periodic potentials are determined by the mechanical alignment of adjacent 2D materials, which is cumbersome and time-consuming. Here we show that programmable 1D periodic potentials extending over areas exceeding 10 4  nm 2 and stable at ambient conditions arise when graphene is covered by a self-assembled supramolecular lattice. The amplitude and sign of the potential can be modified without altering its periodicity by employing photoreactive molecules or their reaction products. In this regard, the supramolecular lattice/graphene bilayer represents the hybrid analogue of fully inorganic van der Waals heterostructures, highlighting the rich prospects that molecular design offers to create ad hoc materials.

  7. Seebeck Coefficient of a Single van der Waals Junction in Twisted Bilayer Graphene.

    Science.gov (United States)

    Mahapatra, Phanibhusan S; Sarkar, Kingshuk; Krishnamurthy, H R; Mukerjee, Subroto; Ghosh, Arindam

    2017-11-08

    When two planar atomic membranes are placed within the van der Waals distance, the charge and heat transport across the interface are coupled by the rules of momentum conservation and structural commensurability, leading to outstanding thermoelectric properties. Here we show that an effective "interlayer phonon drag" determines the Seebeck coecient (S) across the van der Waals gap formed in twisted bilayer graphene (tBLG). The cross-plane thermovoltage, which is nonmonotonic in both temperature and density, is generated through scattering of electrons by the out-of-plane layer breathing (ZO'/ZA 2 ) phonon modes and differs dramatically from the expected Landauer-Buttiker formalism in conventional tunnel junctions. The tunability of the cross-plane Seebeck effect in van der Waals junctions may be valuable in creating a new genre of versatile thermoelectric systems with layered solids.

  8. Van der Waals interactions and the limits of isolated atom models at interfaces

    Science.gov (United States)

    Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

    2016-01-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

  9. Molecular recognition by van der Waals interaction between polymers with sequence-specific polarizabilities

    CERN Document Server

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-01-01

    We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each polymer has a quenched-in polarizability sequence which reflects, for example, the polynucleotide sequence of a double-stranded DNA molecule, we study the van der Waals interaction energy between a pair of such polymers with rod-like structure for the cases where their respective polarizability sequences are (i) distinct and (ii) identical, with both zero and non-zero correlation length of the polarizability correlator along the polymer backbones in the latter case. For identical polymers, we find a novel $r^{-5}$ scaling behavior of the van der Waals interaction energy for small inter-polymer separation $r$, in contradistinction to the $r^{-4}$ scaling behavior of distinct polymers, with furthermore a pronounced angular dependence favoring attraction between sufficiently ali...

  10. Giant Quantum Hall Plateau in Graphene Coupled to an InSe van der Waals Crystal

    Science.gov (United States)

    Kudrynskyi, Z. R.; Bhuiyan, M. A.; Makarovsky, O.; Greener, J. D. G.; Vdovin, E. E.; Kovalyuk, Z. D.; Cao, Y.; Mishchenko, A.; Novoselov, K. S.; Beton, P. H.; Eaves, L.; Patanè, A.

    2017-10-01

    We report on a "giant" quantum Hall effect plateau in a graphene-based field-effect transistor where graphene is capped by a layer of the van der Waals crystal InSe. The giant quantum Hall effect plateau arises from the close alignment of the conduction band edge of InSe with the Dirac point of graphene. This feature enables the magnetic-field- and electric-field-effect-induced transfer of charge carriers between InSe and the degenerate Landau level states of the adjacent graphene layer, which is coupled by a van der Waals heterointerface to the InSe.

  11. Effect of van der Waals interactions on the structural and elastic properties of black phosphorus

    DEFF Research Database (Denmark)

    Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.

    2012-01-01

    (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show...... that van der Waals interactions are most important for the crystallographic b axis in the sense that they have the largest effect on the bonding between the phosphorus layers. The elastic constants are calculated and are found to be in good agreement with experimental values. The calculated C22 elastic...

  12. High broad-band photoresponsivity of mechanically formed InSe-graphene van der Waals heterostructures.

    Science.gov (United States)

    Mudd, Garry W; Svatek, Simon A; Hague, Lee; Makarovsky, Oleg; Kudrynskyi, Zakhar R; Mellor, Christopher J; Beton, Peter H; Eaves, Laurence; Novoselov, Kostya S; Kovalyuk, Zakhar D; Vdovin, Evgeny E; Marsden, Alex J; Wilson, Neil R; Patanè, Amalia

    2015-07-01

    High broad-band photoresponsivity of mechanically formed InSe-graphene van der Waals heterostructures is achieved by exploiting the broad-band transparency of graphene, the direct bandgap of InSe, and the favorable band line up of InSe with graphene. The photoresponsivity exceeds that for other van der Waals heterostructures and the spectral response extends from the near-infrared to the visible spectrum. © 2015 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. A high-pressure van der Waals compound in solid nitrogen-helium mixtures

    Science.gov (United States)

    Vos, W. L.; Finger, L. W.; Hemley, R. J.; Hu, J. Z.; Mao, H. K.; Schouten, J. A.

    1992-01-01

    A detailed diamond anvil-cell study using synchrotron X-ray diffraction, Raman scattering, and optical microscopy has been conducted for the He-N system, with a view to the weakly-bound van der Waals molecule interactions that can be formed in the gas phase. High pressure is found to stabilize the formation of a stoichiometric, solid van der Waals compound of He(N2)11 composition which may exemplify a novel class of compounds found at high pressures in the interiors of the outer planets and their satellites.

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

    Science.gov (United States)

    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.

  15. Criticality in a hadron resonance gas model with the van der Waals interaction

    Science.gov (United States)

    Samanta, Subhasis; Mohanty, Bedangadas

    2018-01-01

    The van der Waals interaction is implemented in a hadron resonance gas model. It is shown that this model can describe lattice QCD data of different thermodynamical quantities satisfactorily with the van der Waals parameters a =1250 ±150 MeV fm3 and r =0.7 ±0.05 fm. Further, a liquid-gas phase transition is observed in this model with the critical point at temperature, T =62.1 MeV and baryon chemical potential, μB=708 MeV.

  16. Estructura portante y estructura formal: Mies Van Der Rohe y su influencia sobre la arquitectura paulista

    OpenAIRE

    Mahfuz, Edson da Cunha

    2014-01-01

    El artículo trata de la posible influencia de Mies van der Rohe sobre la arquitectura paulista. Su característica más evidente es el rol de la estructura portante en la construcción de la forma. El uso de un número reducido de soportes busca liberar el suelo para actividades colectivas. The article describes the possible influence of Mies van der Rohe on the architecture practiced in São Paulo. Its most noticeable feature is the role of the structure on the definition of the overall art...

  17. Enhanced protein steering: cooperative electrostatic and van der Waals forces in antigen-antibody complexes.

    Science.gov (United States)

    Persson, Björn A; Jönsson, Bo; Lund, Mikael

    2009-07-30

    We study the association of the cationic protein lysozyme with several almost neutral protein fragments but with highly uneven charge distributions. Using mesoscopic protein models, we show how electrostatic interactions can align or steer protein complexes into specific constellations dictated by the specific charge distributions of the interacting biomolecules. Including van der Waals forces significantly amplifies the electrostatically induced orientational steering at physiological solution conditions, demonstrating that different intermolecular interactions can work in a cooperative way in order to optimize specific biochemical mechanisms. Individually, the electrostatic and van der Waals interactions lead only to a relatively weak intermolecular alignment, but when combined, the effect increases significantly.

  18. First-principles theory of van der Waals forces between macroscopic bodies.

    Science.gov (United States)

    Yannopapas, Vassilios; Vitanov, Nikolay V

    2007-09-21

    We present a first-principles method for the determination of the van der Waals interactions for a collection of finite-sized macroscopic bodies. The method is based on fluctuational electrodynamics and a rigorous multiple-scattering method for the electromagnetic field. As such, the method takes fully into account retardation, many-body, multipolar, and near-fields effects. By application of the method to the case of two metallic nanoparticles, we demonstrate the breakdown of the standard 1/r(2) distance law as the van der Waals force decays exponentially with distance when the nanoparticles are too close or too far apart.

  19. Anisotropic spheres with Van der Waals-type equation of state

    Indian Academy of Sciences (India)

    2014-07-02

    Jul 2, 2014 ... There are several investigations of the Einstein–Maxwell system of equations for static spherically ... tion with quadratic [14,15], polytropic [16] and non-linear [17] equations of state. In this paper, we have ... an electric field with a modified Van der Waals EoS for spherically symmetric, relativistic static matter ...

  20. Near-Unity Absorption in van der Waals Semiconductors for Ultrathin Optoelectronics.

    Science.gov (United States)

    Jariwala, Deep; Davoyan, Artur R; Tagliabue, Giulia; Sherrott, Michelle C; Wong, Joeson; Atwater, Harry A

    2016-09-14

    We demonstrate near-unity, broadband absorbing optoelectronic devices using sub-15 nm thick transition metal dichalcogenides (TMDCs) of molybdenum and tungsten as van der Waals semiconductor active layers. Specifically, we report that near-unity light absorption is possible in extremely thin (optoelectronic performance. Our work addresses one of the key criteria to enable TMDCs as potential candidates to achieve high optoelectronic efficiency.

  1. Beam-Beam effects at the CMS BRIL van-der-Meer scans

    CERN Document Server

    CMS Collaboration

    2017-01-01

    The CMS Beam Radiation Instrumentation and Luminosity Project (BRIL) is devoted to the simulation and measurement of luminosity, beam conditions and radiation fields in the CMS Experiment at CERN. The project is engaged in operating and developing new detectors, compatible with the high luminosity experimental environments at the LHC. BRIL operates several detectors based on different physical principles and technologies. The detectors are calibrated using van-der-Meer scans to measure the luminosity that is a fundamental quantity of the LHC beam. In van-der-Meer scans the count rate in a detector is measured as a function of the distance between beams in the plane perpendicular to beam direction, to extract the underlying beam overlap area. The goal of the van-der-Meer scans is to obtain the calibration constant for each luminometer to be used at calibration then in physics data taking runs. The note presents the overview of beam-beam effects at the van-der-Meer scan and the corresponding corrections that sh...

  2. The mediator's moral dilemma: An essay in memory of H.W. van der ...

    African Journals Online (AJOL)

    'Today, with a democratic government in place, it is hard to remember how unpopular concepts such as negotiation and conflict resolution were even a decade ago.' H.W. van der Merwe, who wrote this in 2000 (110), was referring to the situation during the 1970s and 1980s in South Africa. The then South African.

  3. A van der Waals Equation of State for a Dilute Boson Gas

    Science.gov (United States)

    Deeney, F. A.; O'Leary, J. P.

    2012-01-01

    An equation of state of a system is a relationship that connects the thermodynamic variables of the system such as pressure and temperature. Such equations are well known for classical gases but less so for quantum systems. In this paper we develop a van der Waals equation of state for a dilute boson gas that may be used to explain the occurrence…

  4. One-Dimensional van der Waals Material Tellurium: Raman Spectroscopy under Strain and Magneto-Transport.

    Science.gov (United States)

    Du, Yuchen; Qiu, Gang; Wang, Yixiu; Si, Mengwei; Xu, Xianfan; Wu, Wenzhuo; Ye, Peide D

    2017-06-14

    Experimental demonstrations of one-dimensional (1D) van der Waals material tellurium (Te) have been presented by Raman spectroscopy under strain and magneto-transport. Raman spectroscopy measurements have been performed under strains along different principle axes. Pronounced strain response along the c-axis is observed due to the strong intrachain covalent bonds, while no strain response is obtained along the a-axis due to the weak interchain van der Waals interaction. Magneto-transport results further verify its anisotropic property, which results in dramatically distinct magneto-resistance behaviors in terms of three different magnetic field directions. Specifically, phase coherence length extracted from weak antilocalization effect, L ϕ ≈ T -0.5 , claims its two-dimensional (2D) transport characteristics when an applied magnetic field is perpendicular to the thin film. In contrast, L ϕ ≈ T -0.33 is obtained from universal conductance fluctuations once the magnetic field is along the c-axis of Te, which indicates its nature of 1D transport along the helical atomic chains. Our studies, which are obtained on high quality single crystal Te thin film, appear to serve as strong evidence of its 1D van der Waals structure from experimental perspectives. It is the aim of this paper to address this special concept that differs from the previous well-studied 1D nanowires or 2D van der Waals materials.

  5. Probing optical anisotropy of nanometer-thin van der waals microcrystals by near-field imaging.

    Science.gov (United States)

    Hu, Debo; Yang, Xiaoxia; Li, Chi; Liu, Ruina; Yao, Ziheng; Hu, Hai; Corder, Stephanie N Gilbert; Chen, Jianing; Sun, Zhipei; Liu, Mengkun; Dai, Qing

    2017-11-13

    Most van der Waals crystals present highly anisotropic optical responses due to their strong in-plane covalent bonding and weak out-of-plane interactions. However, the determination of the polarization-dependent dielectric constants of van der Waals crystals remains a nontrivial task, since the size and dimension of the samples are often below or close to the diffraction limit of the probe light. In this work, we apply an optical nano-imaging technique to determine the anisotropic dielectric constants in representative van der Waals crystals. Through the study of both ordinary and extraordinary waveguide modes in real space, we are able to quantitatively determine the full dielectric tensors of nanometer-thin molybdenum disulfide and hexagonal boron nitride microcrystals, the most-promising van der Waals semiconductor and dielectric. Unlike traditional reflection-based methods, our measurements are reliable below the length scale of the free-space wavelength and reveal a universal route for characterizing low-dimensional crystals with high anisotropies.

  6. Atomically thin p-n junctions with van der Waals heterointerfaces.

    Science.gov (United States)

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

    2014-09-01

    Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

  7. Interlayer Interactions in van der Waals Heterostructures: Electron and Phonon Properties.

    Science.gov (United States)

    Le, Nam B; Huan, Tran Doan; Woods, Lilia M

    2016-03-09

    Artificial van der Waals heterostructures constitute an emerging field that promises to design systems with properties on demand. Stacking patterns and the utilization of different types of chemically inert layers can deliver novel materials and devices. Despite the relatively weak van der Waals interaction, which does not affect the electronic properties around the Fermi level, our first-principles calculations show significant changes in the higher conduction and deeper valence regions in the considered graphene/silicene, graphene/MoS2, and silicene/MoS2 systems. Such changes are linked to strong out-of-plane hybridization effects and van der Waals interactions. We also find that the interface coupling significantly affects the vibrational properties of the heterostructures when compared to the individual constituents. Specifically, the van der Waals coupling is found to be a major factor for the stability of the system. The emergence of shear and breathing modes, as well as the transformation of flexural modes, are also found.

  8. First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures.

    Science.gov (United States)

    Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

    2016-08-21

    This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the transport. By adding more phosphorene layers, one can switch from tunneling-dominated transport to thermionic-dominated transport, resulting in transporting more heat per charge carrier, thus, enhancing the cooling coefficient of performance. The use of layered van der Waals heterostructures has two advantages: (a) thermionic transport barriers can be tuned by changing the number of layers, and (b) thermal conductance across these non-covalent structures is very weak. The phonon thermal conductance of the present van der Waals heterostructure is found to be 4.1 MW m(-2) K(-1) which is one order of magnitude lower than the lowest value for that of covalently-bonded interfaces. The thermionic coefficient of performance for the proposed device is 18.5 at 600 K corresponding to an equivalent ZT of 0.13, which is significant for nanoscale devices. This study shows that layered van der Waals structures have great potential to be used as solid-state energy-conversion devices.

  9. 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...

  10. 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, ...

  11. Field Effect in Graphene-Based van der Waals Heterostructures: Stacking Sequence Matters

    DEFF Research Database (Denmark)

    Stradi, Daniele; Papior, Nick Rübner; Hansen, Ole

    2017-01-01

    Stacked van der Waals (vdW) heterostructures where semiconducting two-dimensional (2D) materials are contacted by overlaid graphene electrodes enable atomically thin, flexible electronics. We use first-principles quantum transport simulations of graphene-contacted MoS2 devices to show how...

  12. Defect passivation of transition metal dichalcogenides via a charge transfer van der Waals interface.

    Science.gov (United States)

    Park, Jun Hong; Sanne, Atresh; Guo, Yuzheng; Amani, Matin; Zhang, Kehao; Movva, Hema C P; Robinson, Joshua A; Javey, Ali; Robertson, John; Banerjee, Sanjay K; Kummel, Andrew C

    2017-10-01

    Integration of transition metal dichalcogenides (TMDs) into next-generation semiconductor platforms has been limited due to a lack of effective passivation techniques for defects in TMDs. The formation of an organic-inorganic van der Waals interface between a monolayer (ML) of titanyl phthalocyanine (TiOPc) and a ML of MoS 2 is investigated as a defect passivation method. A strong negative charge transfer from MoS 2 to TiOPc molecules is observed in scanning tunneling microscopy. As a result of the formation of a van der Waals interface, the I ON / I OFF in back-gated MoS 2 transistors increases by more than two orders of magnitude, whereas the degradation in the photoluminescence signal is suppressed. Density functional theory modeling reveals a van der Waals interaction that allows sufficient charge transfer to remove defect states in MoS 2 . The present organic-TMD interface is a model system to control the surface/interface states in TMDs by using charge transfer to a van der Waals bonded complex.

  13. 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.

  14. Blades Forced Vibration Under Aero-Elastic Excitation Modeled by Van der Pol

    Czech Academy of Sciences Publication Activity Database

    Půst, Ladislav; Pešek, Luděk

    2017-01-01

    Roč. 27, č. 11 (2017), č. článku 1750166. ISSN 0218-1274 R&D Projects: GA ČR GA16-04546S Institutional support: RVO:61388998 Keywords : ade vibration * aero-elastic force * self-excitation * van der Pol Subject RIV: BI - Acoustics Impact factor: 1.329, year: 2016

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

    Indian Academy of Sciences (India)

    . 1000 atoms) easily, thereby allowing us to study the evolution of van der Waals coefficients with the size of the clusters. For details of the ETF method and its application to study alkali–metal cluster, we refer the reader to [9,10,27–29]. In the.

  16. J.T. van der Kemp and his Critique of the Settler Farmers on the ...

    African Journals Online (AJOL)

    Theoretically, I draw on some insights from works of Michel Foucault, especially with regard to eighteenth and early nineteenth century 'representational thought', where 'idea' and 'object' are directly related. Keywords: J.T. van der Kemp, settler farmers, frontier, patriot, rebellion, slavery, baptism, cruelty, Black Circuit Court ...

  17. 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.

  18. Transition from Casimir to van der Waals force between macroscopic bodies

    NARCIS (Netherlands)

    Palasantzas, G.; van Zwol, P. J.; De Hosson, J. Th. M.

    2008-01-01

    The transition of van der Waals to Casimir forces between macroscopic gold surfaces is investigated by atomic force microscopy in the plane-sphere geometry. It was found that the transition appears to take place at separations similar to 10% the plasma wavelength lambda(p) for evaporated gold

  19. A tribute to H.W. van der Merwe: Peace builder, colleague, and friend

    African Journals Online (AJOL)

    opportunity for progressive young (white) Afrikaners to meet and discuss issues with leaders of the ... main focus of his work and H.W. van der Merwe's was conflict and peace studies (CAPS). (More about him on the first page of ... hearing the noise of his scooter outside my house, as it often led to hours of phoning around to ...

  20. Holography does not account for goodness: A critical review of Van der Helm and Leeuwenberg .

    NARCIS (Netherlands)

    Olivers, C.N.L.; Chater, N.; Watson, D.G.

    2004-01-01

    P. A. van der Helm and E. L. J. Leeuwenberg (1996) outlined a holographic account of figural goodness of a perceptual stimulus. The theory is mathematically precise and can be applied to a broad spectrum of empirical data. The authors argue, however, that the account is inadequate on both

  1. Cort van der Linden (1846-1935) : Minister-president in oorlogstijd : een politieke biografie

    NARCIS (Netherlands)

    Hertog, Johannes Paul den

    2007-01-01

    This political biography analyzes the political influence of, and methods used by, P.W.A. Cort van der Linden (1846-1935), Dutch Prime-Minister from 1913 to 1918. While he was a Professor of Economics he developed a view of liberalism based on German idealism which also included a progressive use

  2. Theoretical approaches to study the vibrational predissociation of van der Waals molecules

    OpenAIRE

    Delgado Barrio, Gerardo; Serna, S.; Miret-Artés, Salvador; Roncero, Octavio; Campos-Martínez, José; Villarreal, Pablo

    1992-01-01

    Different approaches are presented for the study of vibrational predissociation of triatomic van der Waals molecules. These methods are applied to the study of the He-I2 when I2 is excited to the B electronic state. The applicability of these methods is discussed in detail by comparing with 'exact' quantum results.

  3. Theoretical investigation of van der Waals forces between solid surfaces at nanoscales

    NARCIS (Netherlands)

    Kudryavtsev, Y.V.; Gelinck, E.R.M.; Fischer, H.R.

    2009-01-01

    A theoretical investigation of van der Waals forces acting between two solid silicon surfaces at separations from zero to approximately 20 nm is presented. We focused our efforts on the analysis of different factors that can cause deviations from the classical pressure-distance dependence p ∼ 1/D3.

  4. Optical properties and kinetic roughening influence on dispersive casimir and van der Waals forces

    NARCIS (Netherlands)

    Palasantzas, G.; Svetovoy, Vitaly; van Zwol, P.J.

    2010-01-01

    Casimir and van der Waals dispersive forces between real material surfaces can be strongly influenced by surface roughness and the frequency dependent dielectric functions of the interacting materials. The Lifshitz theory allows calculations of these forces between two flat plates if the frequency

  5. Influence of dielectric properties on van der Waals/Casimir forces in solid-liquid systems

    NARCIS (Netherlands)

    van Zwol, P. J.; Palasantzas, G.; De Hosson, J. Th. M.

    In this paper, we present calculations of van der Waals/Casimir forces, described by Lifshitz theory, for the solid-liquid-solid system using measured dielectric functions of all involved materials for the wavelength range from millimeters down to subnanometers. It is shown that even if the

  6. Molecular interpretation of nonclassical gas dynamics of dense vapors under the van der Waals model

    NARCIS (Netherlands)

    Colonna, P.; Guardone, A.

    2006-01-01

    The van der Waals polytropic gas model is used to investigate the role of attractive and repulsive intermolecular forces and the influence of molecular complexity on the possible nonclassical gas dynamic behavior of vapors near the liquid-vapor saturation curve. The decrease of the sound speed upon

  7. Kinetic Roughening and Material Optical Properties Influence on Van der Waals/Casimir Forces

    NARCIS (Netherlands)

    van Zwol, P. J.; Palasantzas, G.

    Atomic force microscopy measurements and force theory calculations using the Lifshitz theory show that van der Waals/Casimir dispersive forces have a strong dependence on surface roughness and material optical properties. It is found that at separations below 100 nm the roughness effect is

  8. Optical Properties and Kinetic Roughening Influence on Dispersive Casimir and van der Waals Forces

    NARCIS (Netherlands)

    Palasantzas, G.; Svetovoy, V. B.; Van Zwol, P. J.

    2010-01-01

    Casimir and van der Waals dispersive forces between real material surfaces can be strongly influenced by surface roughness and the frequency dependent dielectric functions of the interacting materials. The Lifshitz theory allows calculations of these forces between two flat plates if the frequency

  9. Van der Woude syndrome: A review of 11 cases seen at the Lagos ...

    African Journals Online (AJOL)

    Background: Van der Woude syndrome (VWS), an autosomal dominant condition associated with clefts of the lip and/or palate and lower lip pits and is caused by mutations in interferon regulatory factor six gene. It is reported to be the most common syndromic cleft worldwide. Non-penetrance for the lip pit phenotype is ...

  10. From Canards of Folded Singularities to Torus Canards in a Forced van der Pol Equation

    DEFF Research Database (Denmark)

    Burke, John; Desroches, Mathieu; Granados, Albert

    2016-01-01

    In this article, we study canard solutions of the forced van der Pol equation in the relaxation limit for low-, intermediate-, and high-frequency periodic forcing. A central numerical observation made herein is that there are two branches of canards in parameter space which extend across all posi...

  11. Synergy of van der Waals and self-interaction corrections in transition metal monoxides

    Science.gov (United States)

    Peng, Haowei; Perdew, John P.

    2017-09-01

    Density functional theory in principle predicts correct ground-state properties for all materials. However, the rocksalt structure of MnO has been obtained only by the high-level random phase approximation and diffusion Monte Carlo (DMC). Here, we propose and test for MnO, FeO, CoO, and NiO that a semilocal density functional can solve this problem by properly including both self-interaction and van der Waals corrections. The importance of the latter was previously unanticipated. The MnO structural energy difference from SCAN+r VV10+U agrees well with that from DMC. Here SCAN is a recent semilocal exchange-correlation functional, r VV10 is the revised Vydrov-Van Voorhis long-range van der Waals correction, and the onsite Hubbard U is taken from linear response.

  12. "Neue Liebe, neues Leben" - Ein Goethe-Gedicht in der Vertonung durch Ludwig van Beethoven

    Directory of Open Access Journals (Sweden)

    Körndle, Franz

    2001-12-01

    Full Text Available Ludwig van Beethoven composed two versions of Goethe's poem „Neue Liebe, neues Leben" in 1798/99 and 1810 respectively. A comparison of both versions reveals a change in the composer's intention. At first in several passages he followed the more traditional technique of transferring single words of the text directly into musical figures. Later on he seemed more intent on expressing the general mood and eliminated some of the rather simplistic details in favour of a more subjective rendering of the poems content.

    [de] Ludwig van Beethoven vertonte das Goethe-Gedicht „Neue Liebe, neues Leben" in zwei Fassungen 1798/99 und 1810. Der Vergleich der beiden Fassungen ergibt, daß sich in der Zeit zwischen diesen beiden Fassungen die Vorstellungen des Komponisten von der musikalischen Umsetzung teilweise gewandelt haben müssen. Zunächst scheint Beethoven eher nach der traditionellen Méthode einer direkten Übertragung von Begriffen aus dem Text komponiert zu haben. Später war er dann aber eher an einer subjektiven Darstellung des Inhalts interessiert und drângte drängte zu einfach gerate Einzelheiten zugunsten der - nunmehr freilich recht differenziert gestalteten - Gesamtstimmung zurück.

  13. Imidacloprid of niet? (interview met Sjef van der Steen)

    NARCIS (Netherlands)

    Kleis, R.; Steen, van der J.J.M.

    2014-01-01

    Is bijensterfte het werk van neonicotinoïden? Ja, zeggen en denken velen. Volgens hen zijn de neo’s rechtstreeks verantwoordelijk voor de hoge sterfte onder bijen. Nee, toont Wagenings onderzoek aan. Intussen lijkt het met de sterfte voorzichtig de goede kant op te gaan.

  14. Goiter in paintings by Rogier van der Weyden (1399-1464).

    Science.gov (United States)

    Lazzeri, Davide; Pozzilli, Paolo; Zhang, Yi Xin; Persichetti, Paolo

    2015-05-01

    Figures affected by goiter were only sparsely depicted by Peter Paul Rubens and Albrecht Dürer among Flemish artists, because obvious goiter was not common in regions such as the Netherlands and Belgium. However, the recent observation of two figures with a goiter elegantly depicted by Rogier van der Weyden has raised our interest in this topic. When taking a close look at the paintings of this Flemish Renaissance painter, it is interesting to note that 16 portrayed subjects show an abnormal profile of the neck with swelling, suggestive of a presumptive medico-artistic diagnosis of goiter. Van der Weyden travelled to Italy where he soon acquired great fame and was second only to the other Flemish painter of the time, Jan Van Eyck. It is very likely that in Italy he had the opportunity to look at several female figures depicted with goiter, which may have influenced his paintings. Van der Weyden was appreciated because of his style to mix realistic details with idealized softened features to increase the beauty and appeal of his models. It is also likely that the integration of the goiter may have been part of the Renaissance tendency toward a more realistic and precise representation of subjects. The fact that in almost all cases the goiter was a low-to-moderate grade enlargement of the thyroid may confirm our speculation that perhaps the painter used the same model or the template derived from one model for subsequent paintings.

  15. The toluene-Ar complex: S0 and S1 van der Waals modes, changes to methyl rotation, and torsion-van der Waals vibration coupling.

    Science.gov (United States)

    Gascooke, Jason R; Lawrance, Warren D

    2013-02-28

    The methyl rotor and van der Waals vibrational levels in the S1 and S0 states of toluene-Ar have been investigated by the technique of two-dimensional laser induced fluorescence (2D-LIF). The S0 van der Waals and methyl rotor levels are reported for the first time, while improved S1 values are presented. The correlations seen in the 2D-LIF images between the S0 and S1 states lead to a reassignment of key features in the S1 ← S0 excitation spectrum. This reassignment reveals that there are significant changes in the methyl rotor levels in the complex compared with those in bare toluene, particularly at low m. The observed rotor energies are explained by the introduction of a three-fold, V3, term in the torsion potential (this term is zero in toluene) and a reduction in the height of the six-fold, V6, barriers in S0 and S1 from their values in bare toluene. The V3 term is larger in magnitude than the V6 term in both S0 and S1. The constants determined are ∣V3(S1)∣ = 33.4 ± 1.0 cm(-1), ∣V3(S0)∣ = 20.0 ± 1.0 cm(-1), V6(S1) = -10.7 ± 1.0 cm(-1), and V6(S0) = -1.7 ± 1.0 cm(-1). The methyl rotor is also found to couple with van der Waals vibration; specifically, the m(") = 2 rotor state couples with the combination level involving one quantum of the long axis bend and m(") = 1. The coupling constant is determined to be 1.9 cm(-1), which is small compared with the values typically reported for torsion-vibration coupling involving ring modes.

  16. The toluene-Ar complex: S0 and S1 van der Waals modes, changes to methyl rotation, and torsion-van der Waals vibration coupling

    Science.gov (United States)

    Gascooke, Jason R.; Lawrance, Warren D.

    2013-02-01

    The methyl rotor and van der Waals vibrational levels in the S1 and S0 states of toluene-Ar have been investigated by the technique of two-dimensional laser induced fluorescence (2D-LIF). The S0 van der Waals and methyl rotor levels are reported for the first time, while improved S1 values are presented. The correlations seen in the 2D-LIF images between the S0 and S1 states lead to a reassignment of key features in the S1 ← S0 excitation spectrum. This reassignment reveals that there are significant changes in the methyl rotor levels in the complex compared with those in bare toluene, particularly at low m. The observed rotor energies are explained by the introduction of a three-fold, V3, term in the torsion potential (this term is zero in toluene) and a reduction in the height of the six-fold, V6, barriers in S0 and S1 from their values in bare toluene. The V3 term is larger in magnitude than the V6 term in both S0 and S1. The constants determined are |V3(S1)| = 33.4 ± 1.0 cm-1, |V3(S0)| = 20.0 ± 1.0 cm-1, V6(S1) = -10.7 ± 1.0 cm-1, and V6(S0) = -1.7 ± 1.0 cm-1. The methyl rotor is also found to couple with van der Waals vibration; specifically, the m″ = 2 rotor state couples with the combination level involving one quantum of the long axis bend and m″ = 1. The coupling constant is determined to be 1.9 cm-1, which is small compared with the values typically reported for torsion-vibration coupling involving ring modes.

  17. Ds Dirk van der Hoff se bydrae tot die ontwikkeling van die Christeiik ...

    African Journals Online (AJOL)

    daaropvolgende dae verskyn stukke van Veritas waarin ouers aangemoedig word om hierdie onderwysgeleentheid vir hulle kinders aan te gryp. Hy waarsku ook teen laksheid en die slagspreuk van die tyd wat vooruitgang strem; 'Mijn vader wist niets meer dan ik, en hij is wel door de wêreld gekomen, waarom moet mijn ...

  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

    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......The simple der Waals equation of state, as extended to polymer systems, is applied to the correlation and prediction of Henry constants in polymer solutions comprising five polymers and many nonpolar and polar solvents, including supercritical gases. The correlation achieved with one adjustable...

  19. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods.

    Science.gov (United States)

    Ganesh, P; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A; Kent, Paul R C

    2014-12-09

    Highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based on point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. The results demonstrate that the lithium-carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.

  20. 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.

  1. Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.

    Science.gov (United States)

    Davidson, Erlend R M; Klimeš, Jiří; Alfè, Dario; Michaelides, Angelos

    2014-10-28

    The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here we examine the widely studied model systems of hydrogen on graphene and coronene using a van der Waals inclusive density functional theory approach together with path integral molecular dynamics at 50 K. We find that both van der Waals and quantum nuclear effects work together in a cooperative manner to dramatically reduce the barriers for hydrogen atoms to adsorb. This suggests that the low temperature hydrogenation of graphene is easier than previously thought and in more general terms that the combined roles of van der Waals and quantum tunnelling can lead to qualitative changes in adsorption.

  2. Christiaan van der Spek, Sous les Armes. Het Hollandse leger in de Franse tijd 1806-1814

    Directory of Open Access Journals (Sweden)

    Eddie van Roon

    2017-08-01

    Full Text Available Christiaan van der Spek, Sous les Armes. Het Hollandse leger in de Franse tijd 1806-1814 (Dissertatie Universiteit Utrecht 2016; Amsterdam: Boom, 2016, 479 pp., isbn 978 90 5875 698 5.

  3. Resonance oscillations of non-reciprocal long-range van der Waals forces between atoms in electromagnetic fields

    OpenAIRE

    Sherkunov, Yury

    2017-01-01

    We study theoretically the van der Waals interaction between two atoms out of equilibrium with isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating and non-reciprocal due to resonance absorption and emission of virtual photons. We suggest that these forces can be used to manipulate and control centre-of-mass and relative motion of atomic pairs.

  4. Fourier-Transform Microwave Spectroscopy of the Argon-Diacetylene van der Waals Complex

    Science.gov (United States)

    Matsumura; Ohshima; Endo

    1997-09-01

    The rotational spectrum of the argon-diacetylene van der Waals complex, produced in a supersonic molecular beam at 1 K, has been observed with a Fourier-transform microwave spectrometer. We observed 22 a-type rotational transitions with Ka up to 3. Three rotational constants, five centrifugal distortion constants, and one higher-order centrifugal distortion constant were determined precisely by least-squares analysis. The complex is shown to have a planer T-shaped structure with C2v symmetry. The structural analysis provides that the Ar atom is located 3.68 A from the center of mass of diacetylene. Force constants for the van der Waals vibrations were determined from the centrifugal distortion constants. It has been found that this complex has a much steeper and more harmonic intermolecular potential than the argon-acetylene complex. Copyright 1997 Academic Press. Copyright 1997Academic Press

  5. Exfoliation of natural van der Waals heterostructures to a single unit cell thickness

    Science.gov (United States)

    Velický, Matěj; Toth, Peter S.; Rakowski, Alexander M.; Rooney, Aidan P.; Kozikov, Aleksey; Woods, Colin R.; Mishchenko, Artem; Fumagalli, Laura; Yin, Jun; Zólyomi, Viktor; Georgiou, Thanasis; Haigh, Sarah J.; Novoselov, Kostya S.; Dryfe, Robert A. W.

    2017-02-01

    Weak interlayer interactions in van der Waals crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional materials, which often exhibit striking physical phenomena absent in their bulk form. Here we utilize mechanical exfoliation to produce a two-dimensional form of a mineral franckeite and show that the phase segregation of chemical species into discrete layers at the sub-nanometre scale facilitates franckeite's layered structure and basal cleavage down to a single unit cell thickness. This behaviour is likely to be common in a wider family of complex minerals and could be exploited for a single-step synthesis of van der Waals heterostructures, as an alternative to artificial stacking of individual two-dimensional crystals. We demonstrate p-type electrical conductivity and remarkable electrochemical properties of the exfoliated crystals, showing promise for a range of applications, and use the density functional theory calculations of franckeite's electronic band structure to rationalize the experimental results.

  6. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

    Science.gov (United States)

    Wu, Jun; Gygi, François

    2012-06-01

    We present a simplified implementation of the non-local van der Waals correlation functional introduced by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and reformulated by Román-Pérez et al. [Phys. Rev. Lett. 103, 096102 (2009)]. The proposed numerical approach removes the logarithmic singularity of the kernel function. Complete expressions of the self-consistent correlation potential and of the stress tensor are given. Combined with various choices of exchange functionals, five versions of van der Waals density functionals are implemented. Applications to the computation of the interaction energy of the benzene-water complex and to the computation of the equilibrium cell parameters of the benzene crystal are presented. As an example of crystal structure calculation involving a mixture of hydrogen bonding and dispersion interactions, we compute the equilibrium structure of two polymorphs of aspirin (2-acetoxybenzoic acid, C9H8O4) in the P21/c monoclinic structure.

  7. The Symbol of Modern Architecture. About the Barcelona Pavilion by Mies van der Rohe

    Directory of Open Access Journals (Sweden)

    Ilya Lezhava

    2016-09-01

    Full Text Available The article reviews peculiarities of the architectural and spatial organization of the Barcelona Pavilion designed by Mies van der Rohe and the reasons for its rehabilitation after a long period of oblivion. The analysis of the display shows that the only exhibit item of the Barcelona Pavilion is its architecture and furniture compositions designed by the author. The characteristics of partitions, screens, glass surfaces and the position of transparent walls of this construction are of special interest. The style of the building designed by Mies van der Rohe may be referred to formalism, rather than the traditional European functionalism. The article shows a special role of this construction in the architect’s creative work

  8. Number-Resolved Single-Photon Detection with Ultralow Noise van der Waals Hybrid.

    Science.gov (United States)

    Roy, Kallol; Ahmed, Tanweer; Dubey, Harshit; Sai, T Phanindra; Kashid, Ranjit; Maliakal, Shruti; Hsieh, Kimberly; Shamim, Saquib; Ghosh, Arindam

    2018-01-01

    Van der Waals hybrids of graphene and transition metal dichalcogenides exhibit an extremely large response to optical excitation, yet counting of photons with single-photon resolution is not achieved. Here, a dual-gated bilayer graphene (BLG) and molybdenum disulphide (MoS 2 ) hybrid are demonstrated, where opening a band gap in the BLG allows extremely low channel (receiver) noise and large optical gain (≈10 10 ) simultaneously. The resulting device is capable of unambiguous determination of the Poissonian emission statistics of an optical source with single-photon resolution at an operating temperature of 80 K, dark count rate 0.07 Hz, and linear dynamic range of ≈40 dB. Single-shot number-resolved single-photon detection with van der Waals heterostructures may impact multiple technologies, including the linear optical quantum computation. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. 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.

  10. van der Waals interactions at the nanoscale: The effects of nonlocality

    Science.gov (United States)

    Luo, Yu; Zhao, Rongkuo; Pendry, John B.

    2014-01-01

    Calculated using classical electromagnetism, the van der Waals force increases without limit as two surfaces approach. In reality, the force saturates because the electrons cannot respond to fields of very short wavelength: polarization charges are always smeared out to some degree and in consequence the response is nonlocal. Nonlocality also plays an important role in the optical spectrum and distribution of the modes but introduces complexity into calculations, hindering an analytical solution for interactions at the nanometer scale. Here, taking as an example the case of two touching nanospheres, we show for the first time, to our knowledge, that nonlocality in 3D plasmonic systems can be accurately analyzed using the transformation optics approach. The effects of nonlocality are found to dramatically weaken the field enhancement between the spheres and hence the van der Waals interaction and to modify the spectral shifts of plasmon modes. PMID:25468982

  11. 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.

  12. 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

    traditional bonding scenarios. Although the new possibilities could arise from any soft–soft chemical interaction, we focus on bonding between gold atoms and alkyl or arylsulfur ligands, RS. Consideration of all the interactions at play in sulfur-protected gold surfaces and gold nanoparticles is necessary......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...... to understand their structural, chemical and spectroscopic properties. In turn, such knowledge opens pathways to new chemical entities and innovative nanotechnological devices. Such experimentation is complemented by modern theory, and presented here is a broad overview of computational methods appropriate...

  13. The role of van der Waals forces in adhesion of micromachined surfaces.

    Science.gov (United States)

    Delrio, Frank W; de Boer, Maarten P; Knapp, James A; David Reedy, E; Clews, Peggy J; Dunn, Martin L

    2005-08-01

    Interfacial adhesion and friction are important factors in determining the performance and reliability of microelectromechanical systems. We demonstrate that the adhesion of micromachined surfaces is in a regime not considered by standard rough surface adhesion models. At small roughness values, our experiments and models show unambiguously that the adhesion is mainly due to van der Waals dispersion forces acting across extensive non-contacting areas and that it is related to 1/Dave2, where Dave is the average surface separation. These contributions must be considered because of the close proximity of the surfaces, which is a result of the planar deposition technology. At large roughness values, van der Waals forces at contacting asperities become the dominating contributor to the adhesion. In this regime our model calculations converge with standard models in which the real contact area determines the adhesion. We further suggest that topographic correlations between the upper and lower surfaces must be considered to understand adhesion completely.

  14. Finite-size nanowire at a surface: Unconventional power laws of the van der Waals interaction

    Science.gov (United States)

    Makhnovets, K. A.; Kolezhuk, A. K.

    2017-09-01

    We study the van der Waals interaction of a metallic or narrow-gap semiconducting nanowire with a surface, in the regime of intermediate wire-surface distances (vF/c )L ≪d ≪L or L ≪d ≪(c /vF)L , where L is the nanowire length, d is the distance to the surface, and vF is the characteristic velocity of nanowire electrons (for a metallic wire, it is the Fermi velocity). Our approach, based on the Luttinger liquid framework, allows one to analyze the dependence of the interaction on the interplay between the nanowire length, wire-surface distance, and characteristic length scales related to the spectral gap and temperature. We show that this interplay leads to nontrivial modifications of the power law that governs van der Waals forces, in particular to a nonmonotonic dependence of the power-law exponent on the wire-surface separation.

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

    KAUST Repository

    Cheng, Yingchun

    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.

  16. Two dimensional graphene nanogenerator by coulomb dragging: Moving van der Waals heterostructure

    Science.gov (United States)

    Zhong, Huikai; Li, Xiaoqiang; Wu, Zhiqian; Zhang, Shengjiao; Xu, Zhijuan; Chen, Hongsheng; Lin, Shisheng

    2015-06-01

    Harvesting energy from environment is the current focus of scientific community. Here, we demonstrate a graphene nanogenerator, which is based on moving van der Waals heterostructure formed between graphene and two dimensional (2D) graphene oxide (GO). This nanogenerator can convert mechanical energy into electricity with a voltage output of around 10 mV. Systematic experiments reveal the generated electricity originates from the coulomb interaction induced momentum transfer between 2D GO and holes in graphene. 2D boron nitride was also demonstrated to be effective in the framework of moving van der Waals heterostructure nanogenerator. This investigation of nanogenerator based on the interaction between 2D macromolecule materials will be important to understand the origin of the flow-induced potential in nanomaterials and may have great potential in practical applications.

  17. Two dimensional graphene nanogenerator by coulomb dragging: Moving van der Waals heterostructure

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Huikai; Li, Xiaoqiang; Wu, Zhiqian; Zhang, Shengjiao; Xu, Zhijuan [Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China); Chen, Hongsheng; Lin, Shisheng, E-mail: shishenglin@zju.edu.cn [Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China); State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China)

    2015-06-15

    Harvesting energy from environment is the current focus of scientific community. Here, we demonstrate a graphene nanogenerator, which is based on moving van der Waals heterostructure formed between graphene and two dimensional (2D) graphene oxide (GO). This nanogenerator can convert mechanical energy into electricity with a voltage output of around 10 mV. Systematic experiments reveal the generated electricity originates from the coulomb interaction induced momentum transfer between 2D GO and holes in graphene. 2D boron nitride was also demonstrated to be effective in the framework of moving van der Waals heterostructure nanogenerator. This investigation of nanogenerator based on the interaction between 2D macromolecule materials will be important to understand the origin of the flow-induced potential in nanomaterials and may have great potential in practical applications.

  18. van der Waals normal form for a one-dimensional hydrodynamic model.

    Science.gov (United States)

    Cartes, C; Clerc, M G; Soto, R

    2004-09-01

    Phase separation in a fluidized granular system is studied. We consider a one-dimensional hydrodynamic model that mimics a two-dimensional fluidized granular system with a vibrating wall and without gravity, which exhibits a phase separation. Close to the critical point, by means of an adiabatic elimination of the temperature, we deduce the van der Waals normal form, which is the equation that describes the slow dynamics of the system and predicts the qualitative behavior in different regions of parameters. This allows us to understand the origin of the effective viscosity and the spatial saturation at the onset of the bifurcation. The hydrodynamic model and van der Waals normal form exhibit a behavior similar to the one observed in molecular dynamics simulations.

  19. 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.

  20. First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures

    Science.gov (United States)

    Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

    2016-08-01

    This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the transport. By adding more phosphorene layers, one can switch from tunneling-dominated transport to thermionic-dominated transport, resulting in transporting more heat per charge carrier, thus, enhancing the cooling coefficient of performance. The use of layered van der Waals heterostructures has two advantages: (a) thermionic transport barriers can be tuned by changing the number of layers, and (b) thermal conductance across these non-covalent structures is very weak. The phonon thermal conductance of the present van der Waals heterostructure is found to be 4.1 MW m-2 K-1 which is one order of magnitude lower than the lowest value for that of covalently-bonded interfaces. The thermionic coefficient of performance for the proposed device is 18.5 at 600 K corresponding to an equivalent ZT of 0.13, which is significant for nanoscale devices. This study shows that layered van der Waals structures have great potential to be used as solid-state energy-conversion devices.This work aims at understanding solid-state energy conversion and transport in layered (van der Waals) heterostructures in contact with metallic electrodes via a first-principles approach. As an illustration, a graphene/phosphorene/graphene heterostructure in contact with gold electrodes is studied by using density functional theory (DFT)-based first principles calculations combined with real space Green's function (GF) formalism. We show that for a monolayer phosphorene, quantum tunneling dominates the

  1. Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study.

    Science.gov (United States)

    You, Baiqing; Wang, Xiaocha; Zheng, Zhida; Mi, Wenbo

    2016-03-14

    The electronic structure of black phosphorene (BP)/monolayer 1H-XT2 (X = Mo, W; T = S, Se, Te) two dimensional (2D) van der Waals heterostructures have been calculated by the first-principles method. It is found that the electronic band structures of both BP and XT2 are preserved in the combined van der Waals heterostructures. The WSe2/BP van der Waals heterostructure demonstrates a type-I band alignment, but the MoS2/BP, MoSe2/BP, MoTe2/BP, WS2/BP and WTe2/BP van der Waals heterostructures demonstrate a type-II band alignment. In particular, the n-type XT2/p-type BP van der Waals heterostructures can be applied in p-n diode and logical devices. Strong spin splitting appears in all of the heterostructures when considering the spin orbital coupling. Our results play a significant role in the prediction of novel 2D van der Waals heterostructures that have potential applications in spin-filter devices, spin field effect transistors, optoelectronic devices, etc.

  2. Thin Film Evaporation Model with Retarded Van Der Waals Interaction (Postprint)

    Science.gov (United States)

    2013-11-01

    AFRL-RQ-WP-TP-2014-0133 THIN FILM EVAPORATION MODEL WITH RETARDED VAN DER WAALS INTERACTION (POSTPRINT) Michael Hanchak, Marlin D. Vangsness, and...GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 62203F 6. AUTHOR(S) Michael Hanchak, Marlin D. Vangsness, and Jamie S. Ervin (University of Dayton...Michael S. Hanchak University of Dayton Research Institute Dayton, Ohio, USA Marlin D. Vangsness University of Dayton Research Institute Dayton

  3. Polymorphism and thermodynamic ground state of Silver fulminate studied from van der Waals density functional calculations

    OpenAIRE

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-01-01

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\\emph{Cmcm}) and trigonal (\\emph{R$\\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be...

  4. 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)

  5. A Van der Waals-like theory of plasma double layers

    Science.gov (United States)

    Katz, Ira; Davis, V. A.

    1989-01-01

    A theory describing plasma double layers in terms of multiple roots of the charge density expression is presented. The theory presented uses the fact that equilibrium plasmas shield small potential perturbations linearly; for high potentials, the shielding decreases. The approach is analogous to Van der Waals' theory of simple fluids in which inclusion of approximate expressions for both excluded volume and long range attractive forces sufficiently describes the first-order liquid-gas phase transition.

  6. Rotational spectrum of the pentafluoroethane-argon van der Waals complex

    Science.gov (United States)

    Zheng, Yang; Li, Xiaolong; Feng, Gang; Xia, Zhining; Gou, Qian

    2018-01-01

    Rotational spectra of the van der Waals complex of pentafluoroethane-argon and its two 13C isotopes in nature abundance have been investigated by puled jet Fourier transform microwave spectroscopy. The Ar atom lies in the symmetry plane of pentafluoroethane, with a distance of 4.05 Å from its center of mass. The dissociation energy has been estimated to be 3.2 kJ/mol with a pseudodiatomic approximation.

  7. 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)

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

    Science.gov (United States)

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

    2012-05-01

    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 N2∗(3Σu+), transitions among magnetic sub-levels in the presence of a magnetic field.

  9. I:\\AA-TYPESET\\CHEM\\2006\\van der Kooy.vp

    African Journals Online (AJOL)

    NJD

    G.A. Benson, P.J. Maughan, D.P. Shelley and W.J. Spillane, Tetrahedron. Lett., 2001, 42(49), 8729–8731. 10 L.K. Kumari, M.H. Babu and M. Pardhasaradhi, Indian J. Chem., 1982,. 21B, 619–621. 11 A.V.B. Sankaram, A.S. Rao and G.S. Sidhu, Tetrahedron Lett., 1975, 42,. 3627–3630. SHORT COMMUNICATION. F. van der ...

  10. Van der Waals forces from first principles for periodic systems: Application to graphene-water interactions

    OpenAIRE

    Partovi-Azar, Pouya; Kühne, T. D.

    2015-01-01

    We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined with the quantum harmonic oscillator model, to periodic systems. Applying this scheme to study London dispersion forces between graphene and water layers, we demonstrate that collective many-body effects beyond simple additive pair-wise interactions are es...

  11. Collision efficiencies of diffusing spherical particles: hydrodynamic, van der Waals and electrostatic forces

    OpenAIRE

    Valioulis, Iraklis A.; List, E. John

    1984-01-01

    A practical limitation of the application of Smoluchowski's classical estimate for the collisions probability of two diffusing spherical particles in Brownian motion is the non-consideration of interparticle forcves. For suspended particles in water such forces can arise from the disturbance the particle causes in the fluid (hydrodynamic forces), from the cloud of ions which surround an electrically charged particle (double layer forces) or they can be of molecular origin (van der Waals force...

  12. Color van der Waals forces between heavy quarkonia in effective QCD

    OpenAIRE

    Narebski, Jakub

    2002-01-01

    The perturbative renormalization group for light-front QCD Hamiltonian produces a logarithmically rising interquark potential already in second order, when all gluons are neglected. There is a question if this approach produces also color van der Waals forces between heavy quarkonia and of what kind. This article shows that such forces do exist and estimates their strength, with the result that they are on the border of exclusion in naive approach, while more advanced calculation is possible ...

  13. The Van der Waals potential between metastable atoms and solid surfaces: novel diffraction experiments, theory

    Energy Technology Data Exchange (ETDEWEB)

    Bruhl, R.; Fouquet, P.; Grisenti, R.E.; Toennies, J.P. [Max-Planck-Institut fuer Stroemungsforschung, Goettingen (Germany); Hegerfeldt, G.C.; Kohler, T.; Stoll, M.; Walter, C. [Gottingen Universitat, Institut fur theoretische Physik, (Germany)

    2002-08-01

    Highly polarizable metastable He* (2{sup 3}S) and Ne* (2{sup 3}P) atoms have been diffracted from a 100 nm period silicon nitride transmission grating and the van der Waals coefficients C{sub 3} for the interaction of the excited atoms with the silicon nitride surface have been determined from the diffraction intensities out to the 10. order. The results agree with calculations based on the non-retarded Lifshitz formula. (authors)

  14. Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules

    CERN Document Server

    Dobson, John F; Angyan, Janos G; Liu, Ru-Fen

    2016-01-01

    We consider the zero-temperature van der Waals interaction between two molecules, each of which has a zero or near-zero electronic gap between a groundstate and the first excited state, using a toy model molecule ( equilateral H3) as an example. We show that the van der Waals energy between two groundstate molecules falls off as D^(-3) instead of the usual D^(-6) dependence, when the molecules are separated by distance D: We show that this is caused by perfect "spooky" correlation between the two fluctuating electric dipoles. The phenomenon is related to, but not the same as, the "resonant" interaction between an electronically excited and a groundstate molecule introduced by Eisenschitz and London in 1930. It is also an example of "type C van der Waals non- additivity" recently introduced by one of us ( Int. J. Quantum Chem. 114, 1157 (2014)). Our toy molecule H3 is not stable, but symmetry considerations suggest that a similar vdW phenomenon may be observable, despite Jahn-Teller effects, in molecules with ...

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

    Science.gov (United States)

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke S.; Caridad, José M.; Wang, Lei; Hone, James; Bøggild, Peter; Booth, Timothy J.

    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 nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures. PMID:27305833

  16. Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules.

    Science.gov (United States)

    Dobson, John F; Savin, Andreas; Ángyán, János G; Liu, Ru-Fen

    2016-11-28

    We consider the zero-temperature van der Waals (vdW) interaction between two molecules, each of which has a zero or near-zero electronic gap between a ground state and the first excited state, using a toy model molecule (equilateral H 3 ) as an example. We show that the van der Waals energy between two ground state molecules falls off as D -3 instead of the usual D -6 dependence, when the molecules are separated by distance D. We show that this is caused by a perfect "spooky" correlation between the two fluctuating electric dipoles. The phenomenon is related to, but not the same as, the "resonant" interaction between an electronically excited and a ground state molecule introduced by Eisenschitz and London in 1930. It is also an example of "type C van der Waals non-additivity" recently introduced by one of us [J. F. Dobson, Int. J. Quantum Chem. 114, 1157 (2014)]. Our toy molecule H 3 is not stable, but symmetry considerations suggest that a similar vdW phenomenon may be observable, despite Jahn-Teller effects, in molecules with a discrete rotational symmetry and broken inversion symmetry, such as certain metal atom clusters. The motion of the nuclei will need to be included for a definitive analysis of such cases, however.

  17. The effects of van der Waals attractions on cloud droplet growth by coalescence

    Science.gov (United States)

    Rogers, Jan R.; Davis, Robert H.

    1990-01-01

    The inclusion of van der Waals attractions in the interaction between cloud droplets has been recently shown to significantly increase the collision efficiencies of the smaller droplets. In the current work, these larger values for the collision efficiencies are used in a population dynamics model of the droplet size distribution evolution with time, in hopes of at least partially resolving the long-standing paradox in cloud microphysics that predicted rates of the onset of precipitation are generally much lower than those which are observed. Evolutions of several initial cloud droplet spectra have been tracked in time. Size evolutions are compared as predicted from the use of collision efficiencies computed using two different models to allow for droplet-droplet contact: one which considers slip flow effects only, and one which considers the combined effects of van der Waals forces and slip flow. The rate at which the droplet mass density function shifts to larger droplet sizes is increased by typically 20-25 percent, when collision efficiencies which include van der Waals forces are used.

  18. Electronic Properties of h-BCN-Blue Phosphorene van der Waals Heterostructures.

    Science.gov (United States)

    Kaewmaraya, Thanayut; Srepusharawoot, Pornjuk; Hussian, Tanveer; Amornkitbamrung, Vittaya

    2017-12-05

    Van der Waals heterostructures, a new class of materials made of a vertically selective assembly of various 2D monolayers held together by van der Waals forces, have attracted a great deal of attention due to their promise to deliver novel electronic and optoelectronic properties that are not achievable by using individual 2D crystals. Using density functional theory (DFT), it is revealed that van der Waals heterostructures composed of monolayers of hexagonal boron nitride (h-BN) and the latest P allotrope blue phosphorus (blue phosphorene, BlueP) forms a straddling type I band offset for which the band edges exclusively belong to BlueP. This feature enables h-BN to act as a protective coating material to resolve the air instability of BlueP. Furthermore, substitutional doping of C into h-BN (h-BCN) at a suitable concentration induces h-BCN-BlueP into staggered type II band offset. The type II band alignment triggered by the intensified built-in electric field across the sheets implies improved carrier mobility and the suppressed recombination of photogenerated hole pairs. These major benefits can pave the way for the potential functionality of h-BCN-BlueP to be exploited for efficient photovoltaic devices. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  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. Phase-Defined van der Waals Schottky Junctions with Significantly Enhanced Thermoelectric Properties.

    Science.gov (United States)

    Wang, Qiaoming; Yang, Liangliang; Zhou, Shengwen; Ye, Xianjun; Wang, Zhe; Zhu, Wenguang; McCluskey, Matthew D; Gu, Yi

    2017-07-06

    We demonstrate a van der Waals Schottky junction defined by crystalline phases of multilayer In 2 Se 3 . Besides ideal diode behaviors and the gate-tunable current rectification, the thermoelectric power is significantly enhanced in these junctions by more than three orders of magnitude compared with single-phase multilayer In 2 Se 3 , with the thermoelectric figure-of-merit approaching ∼1 at room temperature. Our results suggest that these significantly improved thermoelectric properties are not due to the 2D quantum confinement effects but instead are a consequence of the Schottky barrier at the junction interface, which leads to hot carrier transport and shifts the balance between thermally and field-driven currents. This "bulk" effect extends the advantages of van der Waals materials beyond the few-layer limit. Adopting such an approach of using energy barriers between van der Waals materials, where the interface states are minimal, is expected to enhance the thermoelectric performance in other 2D materials as well.

  1. Large area molybdenum disulphide- epitaxial graphene vertical Van der Waals heterostructures

    Science.gov (United States)

    Pierucci, Debora; Henck, Hugo; Naylor, Carl H.; Sediri, Haikel; Lhuillier, Emmanuel; Balan, Adrian; Rault, Julien E.; Dappe, Yannick J.; Bertran, François; Fèvre, Patrick Le; Johnson, A. T. Charlie; Ouerghi, Abdelkarim

    2016-01-01

    Two-dimensional layered transition metal dichalcogenides (TMDCs) show great potential for optoelectronic devices due to their electronic and optical properties. A metal-semiconductor interface, as epitaxial graphene - molybdenum disulfide (MoS2), is of great interest from the standpoint of fundamental science, as it constitutes an outstanding platform to investigate the interlayer interaction in van der Waals heterostructures. Here, we study large area MoS2-graphene-heterostructures formed by direct transfer of chemical-vapor deposited MoS2 layer onto epitaxial graphene/SiC. We show that via a direct transfer, which minimizes interface contamination, we can obtain high quality and homogeneous van der Waals heterostructures. Angle-resolved photoemission spectroscopy (ARPES) measurements combined with Density Functional Theory (DFT) calculations show that the transition from indirect to direct bandgap in monolayer MoS2 is maintained in these heterostructures due to the weak van der Waals interaction with epitaxial graphene. A downshift of the Raman 2D band of the graphene, an up shift of the A1g peak of MoS2 and a significant photoluminescence quenching are observed for both monolayer and bilayer MoS2 as a result of charge transfer from MoS2 to epitaxial graphene under illumination. Our work provides a possible route to modify the thin film TDMCs photoluminescence properties via substrate engineering for future device design. PMID:27246929

  2. Vibrational predissociation dynamics of the aniline-neon Van der Waals complex: an ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Tocon, I.; Otero, J.C.; Soto, J.; Becucci, M.; Pietraperzia, G.; Castellucci, E

    2004-08-02

    The aniline-neon van der Waals complex has been investigated from a theoretical point of view. The intermolecular distance, structure and rotational constants in the ground electronic state have been obtained by ab initio calculations using second-order Moeller-Plesset (MP2) theory. The potential energy surface has also been determined. It has been found that two conformers exist: the anti, where the neon atom and the NH bonds are located on opposite sides of the ring, is slightly more stable than the syn conformer. All the ab initio results agree with those obtained by the analysis of the rotational and laser induced fluorescence spectra of this complex. We have also modeled the interaction of the van der Waals bending mode with others internal motions of the aniline molecule such as the inversion mode of the amino group and the breathing mode of the ring. The theoretical results predict that there is a significant coupling between the van der Waals bending and the inversion mode in agreement with the experimental behavior found in both the ground and the first excited electronic states of this complex.

  3. 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.

  4. van der Waals epitaxial ZnTe thin film on single-crystalline graphene

    Science.gov (United States)

    Sun, Xin; Chen, Zhizhong; Wang, Yiping; Lu, Zonghuan; Shi, Jian; Washington, Morris; Lu, Toh-Ming

    2018-01-01

    Graphene template has long been promoted as a promising host to support van der Waals flexible electronics. However, van der Waals epitaxial growth of conventional semiconductors in planar thin film form on transferred graphene sheets is challenging because the nucleation rate of film species on graphene is significantly low due to the passive surface of graphene. In this work, we demonstrate the epitaxy of zinc-blende ZnTe thin film on single-crystalline graphene supported by an amorphous glass substrate. Given the amorphous nature and no obvious remote epitaxy effect of the glass substrate, this study clearly proves the van der Waals epitaxy of a 3D semiconductor thin film on graphene. X-ray pole figure analysis reveals the existence of two ZnTe epitaxial orientational domains on graphene, a strong X-ray intensity observed from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [10] orientation domain, and a weaker intensity from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [11] orientation domain. Furthermore, this study systematically investigates the optoelectronic properties of this epitaxial ZnTe film on graphene using temperature-dependent Raman spectroscopy, steady-state and time-resolved photoluminescence spectroscopy, and fabrication and characterization of a ZnTe-graphene photodetector. The research suggests an effective approach towards graphene-templated flexible electronics.

  5. Van der Waals versus dipolar forces controlling mesoscopic organizations of magnetic nanocrystals.

    Science.gov (United States)

    Lalatonne, Y; Richardi, J; Pileni, M P

    2004-02-01

    The structure, thermodynamics and dynamics in many physical and chemical systems are determined by interplay of short-range isotropic and long-range anisotropic forces. Magnetic nanoparticles dispersed in solution are ideal model systems to study this interplay, as they are subjected to both isotropic van der Waals and anisotropic dipolar forces. Here we show from experiment an abrupt transition of maghemite nanocrystal organization from chain-like to random structures when nanoparticle solutions are evaporated under a magnetic field. This is explained by brownian dynamics simulations in terms of a variation of the strength of van der Waals interactions with the particle contact distance, which is tuned by the length of the molecules coating the particles. The weak dipole-dipole interactions between the maghemite particles are usually not sufficient to result in the chain formation observed here. However, due to the van der Waals interactions, when the nanocrystal contact distance is short enough, clusters of nanocrystals are formed during the evaporation process. These clusters exhibit large dipole moments compared with a single particle, which explains the formation of chain-like structures. Conversely, when the nanocrystal contact distance is too long, no nanocrystal aggregation occurs, and a random distribution of maghemite nanocrystals is obtained.

  6. 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.

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

    Science.gov (United States)

    Pizzocchero, Filippo; Gammelgaard, Lene; Jessen, Bjarke S; Caridad, José M; Wang, Lei; Hone, James; Bøggild, Peter; Booth, Timothy J

    2016-06-16

    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 nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures.

  8. Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.

    Science.gov (United States)

    Patra, Abhirup; Bates, Jefferson E; Sun, Jianwei; Perdew, John P

    2017-10-31

    We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov-Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew-Burke-Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn-Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment. Published under the PNAS license.

  9. A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

    Science.gov (United States)

    Wang, Jianlong; Nguyen, Anh V

    2017-12-01

    Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. De vergeten Counter-air operatie van het Wapen der Militaire Luchtvaart van het KNIL, de Royal Air Force en de Royal Australian Air Force ter behoud van West-Java 18 februari tot en met 27 februari 1942 : Deel 2: Een beschrijving en analyse van de inzet der bommenwerpers

    NARCIS (Netherlands)

    P.C. Boer

    2004-01-01

    In de periode van 18 tot en met 27 februari 1942 voerden het Wapen der Militaire Luchtvaart van het Koninklijk Nederlands-Indisch Leger, de Royal Air Force, en de Royal Australian Air Force vanuit West-Java, onder geallieerd bevel, een klassieke Counter-air operatie uit. Deze luchtcampagne was

  11. 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

    The past decade has seen a dramatic rise in interest in exploring the role that van der Waals (vdW) or dispersion forces play in materials and in material behavior. Part of this stems from the obvious fact that vdW interactions (and other weak forces, such as Casimir) underpin molecular recognition, i.e., nature's approach to search for a match between genes and anti-genes and hence enable biological function. Less obvious is the recognition that vdW interactions affect a multitude of properties of a vast variety of materials in general, some of which also have strong technological applications. While for two atom- or orbital-sized material fragments the dispersive contributions to binding are small compared to those from the better known forms (ionic, covalent, metallic), those between sparse materials (spread over extended areas) can be of paramount importance. For example, an understanding of binding in graphite cannot arise solely from a study of the graphene layers individually, but also requires insight from inter-sheet graphene vdW bonding. It is the extended-area vdW bonding that provides sufficient cohesion to make graphite a robust, naturally occurring material. In fact, it is the vdW-bonded graphite, and not the all-covalently bonded diamond, that is the preferred form of pure carbon under ambient conditions. Also important is the understanding that vdW attraction can attain a dramatic relevance even if the material fragments, the building blocks, are not necessarily parallel from the outset or smooth when viewed in isolation (such as a graphene sheet or a carbon nanotube). This can happen if the building blocks have some softness and flexibility and allow an internal relative alignment to emerge. The vdW forces can then cause increasingly larger parts of the interacting fragments to line up at sub-nanometer separations and thus beget more areas with a sizable vdW bonding contribution. The gecko can scale a wall because it can bring its flexible hairs

  12. Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals.

    Science.gov (United States)

    Gong, Cheng; Li, Lin; Li, Zhenglu; Ji, Huiwen; Stern, Alex; Xia, Yang; Cao, Ting; Bao, Wei; Wang, Chenzhe; Wang, Yuan; Qiu, Z Q; Cava, R J; Louie, Steven G; Xia, Jing; Zhang, Xiang

    2017-06-08

    The realization of long-range ferromagnetic order in two-dimensional van der Waals crystals, combined with their rich electronic and optical properties, could lead to new magnetic, magnetoelectric and magneto-optic applications. In two-dimensional systems, the long-range magnetic order is strongly suppressed by thermal fluctuations, according to the Mermin-Wagner theorem; however, these thermal fluctuations can be counteracted by magnetic anisotropy. Previous efforts, based on defect and composition engineering, or the proximity effect, introduced magnetic responses only locally or extrinsically. Here we report intrinsic long-range ferromagnetic order in pristine Cr 2 Ge 2 Te 6 atomic layers, as revealed by scanning magneto-optic Kerr microscopy. In this magnetically soft, two-dimensional van der Waals ferromagnet, we achieve unprecedented control of the transition temperature (between ferromagnetic and paramagnetic states) using very small fields (smaller than 0.3 tesla). This result is in contrast to the insensitivity of the transition temperature to magnetic fields in the three-dimensional regime. We found that the small applied field leads to an effective anisotropy that is much greater than the near-zero magnetocrystalline anisotropy, opening up a large spin-wave excitation gap. We explain the observed phenomenon using renormalized spin-wave theory and conclude that the unusual field dependence of the transition temperature is a hallmark of soft, two-dimensional ferromagnetic van der Waals crystals. Cr 2 Ge 2 Te 6 is a nearly ideal two-dimensional Heisenberg ferromagnet and so will be useful for studying fundamental spin behaviours, opening the door to exploring new applications such as ultra-compact spintronics.

  13. 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.

  14. 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.

  15. van't Hoff-van der Waals osmotic pressure and energy transformers

    OpenAIRE

    Zener, Clarence; Levenson, William

    1983-01-01

    We find the van't Hoff relations between osmotic pressure, freezing point depression, and boiling point elevation provide a clue on how, by using salt solutions, one may lower the cost of extracting power from low-grade heat sources. In particular, the ratio of 7 between the heat of evaporation and the heat of freezing of pure water suggests a chemical system that raises 7-fold the temperature difference between heat source and heat sink, while decreasing by the same factor the heat flux. Hea...

  16. 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.

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

    DEFF Research Database (Denmark)

    Kelkkanen, Kari André

    This thesis emerges from a patented idea to utilize intentionally structured sur- faces and differences in adsorption strengths to self-assemble some source mate- rial into nanoelectronic components, and ends up in the heated debate regarding structure of ambient water . It investigates the role...... 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...

  18. van der Waals force between positronium and hydrogenic atoms Finite-mass corrections

    Science.gov (United States)

    Au, C. K.; Drachman, R. J.

    1986-01-01

    The Feshbach projection-operator formalism is used to derive the asymptotic effective interaction potential between two atoms. Beyond the usual van der Waals potential, falling like x exp -6, three x exp -8 terms are also obtained: an attractive dipole-quadrupole term (absent in the positronium-positronium case because of symmetry), a repulsive energy-dependent term, and a repulsive mass-dependent but energy-independent one. This last term was not obtained by Manson and Ritchie (1985) using an independent method.

  19. Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer

    2017-01-01

    Atomically thin two-dimensional (2D) materials host a rich set of electronic states that differ substantially from those of their bulk counterparts due to quantum confinement and enhanced many-body effects. This Topical Review focuses on the theory and computation of excitons, plasmons and quasip....... A combined quantum/classical method is introduced and used throughout to account for dielectric screening and self-energy effects from substrates and van der Waals heterostructures including the difficult case of non-matching lattices....

  20. Effects of zero van der Waals and zero electrostatic forces on droplet sedimentation

    Science.gov (United States)

    Omenyi, S. N.; Snyder, R. S.; Van Oss, C. J.; Absolom, D. R.; Neumann, A. W.

    1981-01-01

    The present investigation provides a confirmation of the dependence of droplet sedimentation on particle concentration. It is shown that it is possible to determine the maximum particle concentration which can remain stable on a given liquid from droplet sedimentation experiments. Droplet sedimentation can be reduced but not totally eliminated by the addition of appropriate amounts of dimethyl sulfoxide (DMSO) to reduce the van der Waals forces to zero. It was found that, at 12% DMSO, a maximum particle concentration of 6.3 x 10 to the 8th cells/ml of glutaraldehyde-fixed human erythrocytes suspended in physiological saline can remain stable on a D2O cushion.

  1. Controlled Synthesis of Organic/Inorganic van der Waals Solid for Tunable Light-Matter Interactions.

    Science.gov (United States)

    Niu, Lin; Liu, Xinfeng; Cong, Chunxiao; Wu, Chunyang; Wu, Di; Chang, Tay Rong; Wang, Hong; Zeng, Qingsheng; Zhou, Jiadong; Wang, Xingli; Fu, Wei; Yu, Peng; Fu, Qundong; Najmaei, Sina; Zhang, Zhuhua; Yakobson, Boris I; Tay, Beng Kang; Zhou, Wu; Jeng, Horng Tay; Lin, Hsin; Sum, Tze Chien; Jin, Chuanhong; He, Haiyong; Yu, Ting; Liu, Zheng

    2015-12-16

    High-quality organic and inorganic van der Waals (vdW) solids are realized using methylammonium lead halide (CH3 NH3 PbI3 ) as the organic part (organic perovskite) and 2D inorganic monolayers as counterparts. By stacking on various 2D monolayers, the vdW solids exhibit dramatically different light emissions. Futhermore, organic/h-BN vdW solid arrays are patterned for red-light emission. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Optical spatial modulation of luminescent properties of van der Waals metal-organic framework

    Science.gov (United States)

    Milichko, Valentin A.; Makarov, Sergey V.

    2017-09-01

    UV light processing presents a facile means to tailor the properties of materials and structures. Metal-organic framework (MOF) with strong optical response has been realized through the incorporation of luminescent ligand within the van der Waals structure. The resulting MOF exhibits a significant one-photon excited luminesces change in response to UV light, enabling spatial modulation of the luminescent map of the MOF in micrometer scale. It thus demonstrates the capacity of patterning and data storage inside the crystal in a high resolution.

  3. Storage of methane and freon by interstitial van der Waals confinement.

    Science.gov (United States)

    Atwood, Jerry L; Barbour, Leonard J; Jerga, Agoston

    2002-06-28

    A known host-guest assembly, organized only by means of relatively weak dispersive forces, exhibits hitherto unappreciated thermal stability. The hexagonal close-packed arrangement of calix[4]arene contains lattice voids that can occlude small, highly volatile molecules. This host-guest system can be exploited to retain a range of freons, as well as methane, not only well above their normal boiling points, but also at relatively high temperatures and low pressures. The usually overlooked van der Waals interactions in organic crystals can indeed be used in a highly stable supramolecular system for gas storage.

  4. Hopf Bifurcations of a Stochastic Fractional-Order Van der Pol System

    Directory of Open Access Journals (Sweden)

    Xiaojun Liu

    2014-01-01

    Full Text Available The Hopf bifurcation of a fractional-order Van der Pol (VDP for short system with a random parameter is investigated. Firstly, the Chebyshev polynomial approximation is applied to study the stochastic fractional-order system. Based on the method, the stochastic system is reduced to the equivalent deterministic one, and then the responses of the stochastic system can be obtained by numerical methods. Then, according to the existence conditions of Hopf bifurcation, the critical parameter value of the bifurcation is obtained by theoretical analysis. Then, numerical simulations are carried out to verify the theoretical results.

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

    Energy Technology Data Exchange (ETDEWEB)

    Baudon, J., E-mail: jacques.baudon@univ-paris13.fr [Laboratoire de Physique des Lasers, CNRS-UMR 7538, Universite Paris 13, Villetaneuse (France); Hamamda, M. [Laboratoire de Physique des Lasers, CNRS-UMR 7538, Universite Paris 13, Villetaneuse (France); Boustimi, M. [Umm Al-Qura University, Makkah (Saudi Arabia); Bocvarski, V. [Institute of Physics, University of Belgrade (Serbia); Taillandier-Loize, T.; Dutier, G.; Perales, F.; Ducloy, M. [Laboratoire de Physique des Lasers, CNRS-UMR 7538, Universite Paris 13, Villetaneuse (France)

    2012-05-15

    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{sup Asterisk-Operator }, Kr{sup Asterisk-Operator }), rovibrational transitions in N{sub 2}{sup Asterisk-Operator }({sup 3}{Sigma}{sub u}{sup +}), transitions among magnetic sub-levels in the presence of a magnetic field.

  6. Nanoscopy of Surface-Induced van der Waals-Zeeman Transitions

    Science.gov (United States)

    Hamamda, M.; Grucker, J.; Dutier, G.; Perales, F.; Bocvarski, V.; Baudon, J.; Ducloy, M.

    2008-10-01

    van der Waals transitions among magnetic sub-levels of a metastable rare gas atom passing near a surface immersed in a magnetic field, are described. Related transition amplitudes are calculated using both the sudden and the Landau-Zener approximations. Experimental data for Ne*(3P2) atoms traversing a copper grating are presented. For a pair of surfaces (e.g. the opposite edges of a slit) and a sufficiently large coherence width, Fresnel's biprism interference fringes are obtained. From this interference pattern, detailed information about the transition amplitude at a sub-nanometric scale can be derived. The effect of gravity on this pattern is examined.

  7. 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.

  8. Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

    Science.gov (United States)

    Santra, Biswajit; Klimeš, Jiří; Alfè, Dario; Tkatchenko, Alexandre; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2011-10-28

    The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated.

  9. The effect of the London-van der Waals dispersion force on interline heat transfer

    Science.gov (United States)

    Wayner, P. C., Jr.

    1978-01-01

    A theoretical procedure to determine the heat transfer characteristics of the interline region (junction of liquid-solid-vapor) from the macroscopic optical and thermophysical properties of the system is outlined. The analysis is based on the premise that the interline transport processes are controlled by the London-van der Waals dispersion force between condensed phases (solid and liquid). Numerical values of the dispersion constant are presented. The procedure is used to compare the relative size of the interline heat sink of various systems using a constant heat flux mode. This solution demonstrates the importance of the interline heat flow number, which is evaluated for various systems.

  10. Protein adsorption into mesopores: a combination of electrostatic interaction, counterion release, and van der Waals forces.

    Science.gov (United States)

    Moerz, Sebastian T; Huber, Patrick

    2014-03-18

    Bovine heart cytochrome c has been immobilized into the mesoporous silica host material SBA-15 in both its native folded and urea-unfolded state. The comparison of the two folding states' behavior casts doubt on the commonly used explanation of cytochrome c adsorption, that is, the electrostatic interaction model. A detailed investigation of the protein binding as a function of pH and ionic strength of the buffer solution reveals the complex nature of the protein-silica interaction. Electrostatic interaction, van der Waals forces, and entropic contributions by counterion release each contribute to adsorption on the silica pore walls.

  11. Multicomponent van der Waals equation of state: Applications in nuclear and hadronic physics

    Science.gov (United States)

    Vovchenko, Volodymyr; Motornenko, Anton; Alba, Paolo; Gorenstein, Mark I.; Satarov, Leonid M.; Stoecker, Horst

    2017-10-01

    A generalization of the quantum van der Waals equation of state for a multicomponent system in the grand-canonical ensemble is proposed. The model includes quantum statistical effects and allows us to specify the parameters characterizing repulsive and attractive forces for each pair of particle species. The model is applied to the description of asymmetric nuclear matter and also for mixtures of interacting nucleons and nuclei. Applications of the model to the equation of state of an interacting hadron resonance gas are discussed.

  12. Microwaves Probe Dipole Blockade and van der Waals Forces in a Cold Rydberg Gas.

    Science.gov (United States)

    Teixeira, R Celistrino; Hermann-Avigliano, C; Nguyen, T L; Cantat-Moltrecht, T; Raimond, J M; Haroche, S; Gleyzes, S; Brune, M

    2015-07-03

    We show that microwave spectroscopy of a dense Rydberg gas trapped on a superconducting atom chip in the dipole blockade regime reveals directly the dipole-dipole many-body interaction energy spectrum. We use this method to investigate the expansion of the Rydberg cloud under the effect of repulsive van der Waals forces and the breakdown of the frozen gas approximation. This study opens a promising route for quantum simulation of many-body systems and quantum information transport in chains of strongly interacting Rydberg atoms.

  13. Repulsive van der Waals forces in soft matter: why bubbles do not stick to walls.

    Science.gov (United States)

    Tabor, Rico F; Manica, Rogerio; Chan, Derek Y C; Grieser, Franz; Dagastine, Raymond R

    2011-02-11

    Measurements of nonequilibrium hydrodynamic interactions between bubbles and solid surfaces in water provide direct evidence that repulsive van der Waals forces of quantum origin control the behavior of liquid films on solids in air. In addition to being the simplest and most universal 3-phase system, the deformable air-water interface greatly enhances the sensitivity of force measurements compared with rigid systems. The strength of the repulsive interaction, controlled by the choice of solid, is sufficient to prevent coalescence (sticking) on separation due to hydrodynamic interactions.

  14. Strong van der Waals Adhesion of a Polymer Film on Rough Substrates.

    Science.gov (United States)

    Klatt, Juliane; Barcellona, Pablo; Bennett, Robert; Bokareva, Olga S; Feth, Hagen; Rasch, Andreas; Reith, Patrick; Buhmann, Stefan Yoshi

    2017-05-30

    We propose that chemically inert polymeric films can enhance van der Waals (vdW) forces in the same way as nanofabrication of biomimetic adhesive materials. For the vdW adhesion of an ethylene-chlorotrifluoroethylene (ECTFE) film on rough metal and dielectric substrates, we present a model that combines microscopic quantum-chemistry simulations of the polymer response functions and the equilibrium monomer-substrate distance with a macroscopic quantum-electrodynamics calculation of the Casimir force between the polymer film and the substrate. We predict adhesive forces up to 2.22 kN/mm2, where the effect is reduced by substrate roughness and for dielectric surfaces.

  15. 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.

  16. Sindrome de Van der Knaap megalencefalia com leucodistrofia: a respeito de dois casos na mesma família Van Der Knaap syndrome (megalencephaly with leukodystrophy: report of two cases in the same family

    Directory of Open Access Journals (Sweden)

    CARLOS EDUARDO CAVALCANTI

    2000-03-01

    Full Text Available Relatamos os casos de dois irmãos, com quatro e seis anos de idade, com achados característicos da síndrome de Van Der Knaap. Discutimos os seus aspectos clínicos e radiológicos, assim como suas peculiaridades. Comparamos aos dados da literatura e analisamos os possíveis mecanismos etiopatogênicos envolvidos.We report on two brothers, aged four and six years-old, evidencing the Van Der Knaap syndrome. Clinical and radiological aspects are discussed as well their peculiarities. Data are compared with related literature, as etiopathogenic mechanisms possibly involved.

  17. Simon van der Meer and Carlo Rubbia celebrate their awarding of the Nobel Prize in 1984 with a toast at CERN.

    CERN Document Server

    CERN PhotoLab

    1984-01-01

    CERN's 1984 Nobel prizewinners Carlo Rubbia (left) and Simon van der Meer, who were awarded the prize for their roles in discovering the W+, W- and Z0 particles, the carriers of Nature's weak force. Carlo Rubbia's work allowed CERN's Super Proton Synchrotron (SPS) to collide protons and antiprotons, while Simon van der Meer's technical virtuosity made the project possible.

  18. SAPT: ligação de hidrogênio ou interação de van der Waals?

    Directory of Open Access Journals (Sweden)

    Boaz G. Oliveira

    2012-01-01

    Full Text Available It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions.

  19. 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......W-DF), which accounts for the effect of van der Waals forces. In contrast to the Perdew-Burke-Ernzerhof (PBE), revPBE, and other generalized-gradient approximation functionals, the vdW-DF finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight...

  20. 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.

    2017-09-01

    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 hybridisation 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 colour 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 mechanically exfoliated flakes as well as a function of the twist angle in atomic layers grown by chemical vapour deposition. Material and crystal thickness sensitivity of the presented imaging technique makes it a powerful tool for characterisation 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.

  1. Submillimeter Detection of the van der Waals Stretching Vibration of the Ar-CO Complex

    Science.gov (United States)

    Gendriesch, R.; Pak, I.; Lewen, F.; Surin, L.; Roth, D. A.; Winnewisser, G.

    1999-07-01

    With the Cologne submillimeter-wave supersonic jet spectrometer, we extended molecular jet spectroscopy with backward wave oscillators up to frequencies of about 600 GHz. For the first time, the van der Waals stretching vibration of the Ar-CO molecular complex was detected in direct absorption. We measured 13 ro-vibrational transitions (Kvstretch = 1 ← 0, Ka = 0 ← 0) in the frequency range from 528 to 600 GHz and additionally the two R(3) K doublet (Ka = 4 ← 3) pure rotational transitions at 447 GHz with an accuracy of about 200 kHz. The ro-vibrational transitions were assigned and fitted within experimental accuracy to a simple Hamiltonian taking into account the Coriolis interaction between the stretching and bending states, i.e., between vstretch = 1, Ka = 0, and vbend = 1, Ka = 1. The intensity of the transitions in the van der Waals stretching mode was estimated to be a factor of 5-10 less than that in the bending mode of Ar-CO.

  2. Band Alignment and Minigaps in Monolayer MoS2-Graphene van der Waals Heterostructures.

    Science.gov (United States)

    Pierucci, Debora; Henck, Hugo; Avila, Jose; Balan, Adrian; Naylor, Carl H; Patriarche, Gilles; Dappe, Yannick J; Silly, Mathieu G; Sirotti, Fausto; Johnson, A T Charlie; Asensio, Maria C; Ouerghi, Abdelkarim

    2016-07-13

    Two-dimensional layered MoS2 shows great potential for nanoelectronic and optoelectronic devices due to its high photosensitivity, which is the result of its indirect to direct band gap transition when the bulk dimension is reduced to a single monolayer. Here, we present an exhaustive study of the band alignment and relativistic properties of a van der Waals heterostructure formed between single layers of MoS2 and graphene. A sharp, high-quality MoS2-graphene interface was obtained and characterized by micro-Raman spectroscopy, high-resolution X-ray photoemission spectroscopy (HRXPS), and scanning high-resolution transmission electron microscopy (STEM/HRTEM). Moreover, direct band structure determination of the MoS2/graphene van der Waals heterostructure monolayer was carried out using angle-resolved photoemission spectroscopy (ARPES), shedding light on essential features such as doping, Fermi velocity, hybridization, and band-offset of the low energy electronic dynamics found at the interface. We show that, close to the Fermi level, graphene exhibits a robust, almost perfect, gapless, and n-doped Dirac cone and no significant charge transfer doping is detected from MoS2 to graphene. However, modification of the graphene band structure occurs at rather larger binding energies, as the opening of several miniband-gaps is observed. These miniband-gaps resulting from the overlay of MoS2 and the graphene layer lattice impose a superperiodic potential.

  3. 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.

  4. Atomically Sharp Interface in an h-BN-epitaxial graphene van der Waals Heterostructure

    Science.gov (United States)

    Sediri, Haikel; Pierucci, Debora; Hajlaoui, Mahdi; Henck, Hugo; Patriarche, Gilles; Dappe, Yannick J.; Yuan, Sheng; Toury, Bérangère; Belkhou, Rachid; Silly, Mathieu G.; Sirotti, Fausto; Boutchich, Mohamed; Ouerghi, Abdelkarim

    2015-01-01

    Stacking various two-dimensional atomic crystals is a feasible approach to creating unique multilayered van der Waals heterostructures with tailored properties. Herein for the first time, we present a controlled preparation of large-area h-BN/graphene heterostructures via a simple chemical deposition of h-BN layers on epitaxial graphene/SiC(0001). Van der Waals forces, which are responsible for the cohesion of the multilayer system, give rise to an abrupt interface without interdiffusion between graphene and h-BN, as shown by X-ray Photoemission Spectroscopy (XPS) and direct observation using scanning and High-Resolution Transmission Electron Microscopy (STEM/HRTEM). The electronic properties of graphene, such as the Dirac cone, remain intact and no significant charge transfer i.e. doping, is observed. These results are supported by Density Functional Theory (DFT) calculations. We demonstrate that the h-BN capped graphene allows the fabrication of vdW heterostructures without altering the electronic properties of graphene. PMID:26585245

  5. Strain-Induced Electronic Structure Changes in Stacked van der Waals Heterostructures.

    Science.gov (United States)

    He, Yongmin; Yang, Yang; Zhang, Zhuhua; Gong, Yongji; Zhou, Wu; Hu, Zhili; Ye, Gonglan; Zhang, Xiang; Bianco, Elisabeth; Lei, Sidong; Jin, Zehua; Zou, Xiaolong; Yang, Yingchao; Zhang, Yuan; Xie, Erqing; Lou, Jun; Yakobson, Boris; Vajtai, Robert; Li, Bo; Ajayan, Pulickel

    2016-05-11

    Vertically stacked van der Waals heterostructures composed of compositionally different two-dimensional atomic layers give rise to interesting properties due to substantial interactions between the layers. However, these interactions can be easily obscured by the twisting of atomic layers or cross-contamination introduced by transfer processes, rendering their experimental demonstration challenging. Here, we explore the electronic structure and its strain dependence of stacked MoSe2/WSe2 heterostructures directly synthesized by chemical vapor deposition, which unambiguously reveal strong electronic coupling between the atomic layers. The direct and indirect band gaps (1.48 and 1.28 eV) of the heterostructures are measured to be lower than the band gaps of individual MoSe2 (1.50 eV) and WSe2 (1.60 eV) layers. Photoluminescence measurements further show that both the direct and indirect band gaps undergo redshifts with applied tensile strain to the heterostructures, with the change of the indirect gap being particularly more sensitive to strain. This demonstration of strain engineering in van der Waals heterostructures opens a new route toward fabricating flexible electronics.

  6. Two-dimensional antimonene single crystals grown by van der Waals epitaxy

    Science.gov (United States)

    Ji, Jianping; Song, Xiufeng; Liu, Jizi; Yan, Zhong; Huo, Chengxue; Zhang, Shengli; Su, Meng; Liao, Lei; Wang, Wenhui; Ni, Zhenhua; Hao, Yufeng; Zeng, Haibo

    2016-01-01

    Unlike the unstable black phosphorous, another two-dimensional group-VA material, antimonene, was recently predicted to exhibit good stability and remarkable physical properties. However, the synthesis of high-quality monolayer or few-layer antimonenes, sparsely reported, has greatly hindered the development of this new field. Here, we report the van der Waals epitaxy growth of few-layer antimonene monocrystalline polygons, their atomical microstructure and stability in ambient condition. The high-quality, few-layer antimonene monocrystalline polygons can be synthesized on various substrates, including flexible ones, via van der Waals epitaxy growth. Raman spectroscopy and transmission electron microscopy reveal that the obtained antimonene polygons have buckled rhombohedral atomic structure, consistent with the theoretically predicted most stable β-phase allotrope. The very high stability of antimonenes was observed after aging in air for 30 days. First-principle and molecular dynamics simulation results confirmed that compared with phosphorene, antimonene is less likely to be oxidized and possesses higher thermodynamic stability in oxygen atmosphere at room temperature. Moreover, antimonene polygons show high electrical conductivity up to 104 S m−1 and good optical transparency in the visible light range, promising in transparent conductive electrode applications. PMID:27845327

  7. Dielectric Engineering of Electronic Correlations in a van der Waals Heterostructure.

    Science.gov (United States)

    Steinleitner, Philipp; Merkl, Philipp; Graf, Alexander; Nagler, Philipp; Watanabe, Kenji; Taniguchi, Takashi; Zipfel, Jonas; Schüller, Christian; Korn, Tobias; Chernikov, Alexey; Brem, Samuel; Selig, Malte; Berghäuser, Gunnar; Malic, Ermin; Huber, Rupert

    2018-02-14

    Heterostructures of van der Waals bonded layered materials offer unique means to tailor dielectric screening with atomic-layer precision, opening a fertile field of fundamental research. The optical analyses used so far have relied on interband spectroscopy. Here we demonstrate how a capping layer of hexagonal boron nitride (hBN) renormalizes the internal structure of excitons in a WSe 2 monolayer using intraband transitions. Ultrabroadband terahertz probes sensitively map out the full complex-valued mid-infrared conductivity of the heterostructure after optical injection of 1s A excitons. This approach allows us to trace the energies and line widths of the atom-like 1s-2p transition of optically bright and dark excitons as well as the densities of these quasiparticles. The excitonic resonance red shifts and narrows in the WSe 2 /hBN heterostructure compared to the bare monolayer. Furthermore, the ultrafast temporal evolution of the mid-infrared response function evidences the formation of optically dark excitons from an initial bright population. Our results provide key insight into the effect of nonlocal screening on electron-hole correlations and open new possibilities of dielectric engineering of van der Waals heterostructures.

  8. 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.

  9. Mapping van der Waals forces with frequency modulation dynamic force microscopy.

    Science.gov (United States)

    Polesel-Maris, J; Guo, H; Zambelli, T; Gauthier, S

    2006-08-28

    Nanometre-size gold clusters supported on MoS(2)(0001) are investigated by means of ultrahigh-vacuum frequency modulation dynamic force microscopy. Topography and frequency shift images are simultaneously obtained using the average tunnelling current to regulate the tip-substrate distance. Two families of clusters are observed, giving different frequency shift images. While the topographic and frequency shift profiles have similar shapes on small clusters (size [Formula: see text] nm), they are quite different near the top of large clusters (size [Formula: see text] nm): the topographic profile is rounded, but the frequency shift profile exhibits rather steep edges and a depression near the centre of the island. It is demonstrated that these differences result from the finite range of van der Waals forces. On small islands, the frequency shift is dominated by the interaction of the tip with the substrate. On large islands, it is dominated by the interaction with the island. The particular observed shape results from the geometry of the island. These interpretations are comforted by analytical and numerical calculations. In particular, the characteristic shape of the frequency shift profiles on large islands can be reproduced by introducing realistic parameters and considering only the contribution of van der Waals forces.

  10. Van der Waals and resonance interactions between accelerated atoms in vacuum and the Unruh effect

    Science.gov (United States)

    Lattuca, M.; Marino, J.; Noto, A.; Passante, R.; Rizzuto, L.; Spagnolo, S.; Zhou, W.

    2017-08-01

    We discuss different physical effects related to the uniform acceleration of atoms in vacuum, in the framework of quantum electrodynamics. We first investigate the van der Waals/Casimir-Polder dispersion and resonance interactions between two uniformly accelerated atoms in vacuum. We show that the atomic acceleration significantly affects the van der Waals force, yielding a different scaling of the interaction with the interatomic distance and an explicit time dependence of the interaction energy. We argue how these results could allow for an indirect detection of the Unruh effect through dispersion interactions between atoms. We then consider the resonance interaction between two accelerated atoms, prepared in a correlated Bell-type state, and interacting with the electromagnetic field in the vacuum state, separating vacuum fluctuations and radiation reaction contributions, both in the free-space and in the presence of a perfectly reflecting plate. We show that nonthermal effects of acceleration manifest in the resonance interaction, yielding a change of the distance dependence of the resonance interaction energy. This suggests that the equivalence between temperature and acceleration does not apply to all radiative properties of accelerated atoms. To further explore this aspect, we evaluate the resonance interaction between two atoms in non inertial motion in the coaccelerated (Rindler) frame and show that in this case the assumption of an Unruh temperature for the field is not required for a complete equivalence of locally inertial and coaccelerated points of views.

  11. van der Waals forces in presence of free charges: an exact derivation from equilibrium quantum correlations.

    Science.gov (United States)

    Alastuey, A; Cornu, F; Martin, Ph A

    2007-08-07

    We study interatomic forces in a fluid consisting of a mixture of free charges and neutral atoms in the framework of the quantum many-body problem at nonzero temperature and nonzero density. Of central interest is the interplay between van der Waals forces and screening effects due to free charges. The analysis is carried out in a partially recombined hydrogen plasma in the Saha regime. The effective potentials in the medium between two atoms, or an atom and a charge, or two charges, are determined from the large-distance behavior of equilibrium proton-proton correlations. We show, in a proper low-temperature and low-density scaling limit, that those potentials all decay as r(-6) at large distance r, while the corresponding amplitudes are calculated exactly. In particular, the presence of free charges only causes a partial (nonexponential) screening of the atomic potential, and it does not modify its typical r(-6) decay. That potential reduces to the standard van der Waals form for two atoms in vacuum when the temperature is driven to zero. The analysis is based on first principles: it does not assume preformed atoms and takes into account in a coherent way all effects, quantum mechanical binding, ionization, and collective screening, which originate from the Coulomb potential. Our method relies on the path integral representation of the quantum Coulomb gas.

  12. Formation and dynamics of van der Waals molecules in buffer-gas traps.

    Science.gov (United States)

    Brahms, Nathan; Tscherbul, Timur V; Zhang, Peng; Kłos, Jacek; Forrey, Robert C; Au, Yat Shan; Sadeghpour, H R; Dalgarno, A; Doyle, John M; Walker, Thad G

    2011-11-14

    We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows that, at typical experimental parameters, thermodynamics favors the formation of van der Waals complexes composed of a helium atom bound to most open-shell atoms and molecules, and that complex formation occurs quickly enough to ensure chemical equilibrium. For molecular pairs composed of a He atom and an S-state atom, the molecular spin is stable during formation, dissociation, and collisions, and thus these molecules can be magnetically trapped. Collisional spin relaxation is too slow to affect trap lifetimes. However, (3)He-containing complexes can change spin due to adiabatic crossings between trapped and untrapped Zeeman states, mediated by the anisotropic hyperfine interaction, causing trap loss. We provide a detailed model for Ag(3)He molecules, using ab initio calculation of Ag-He interaction potentials and spin interactions, quantum scattering theory, and direct Monte Carlo simulations to describe formation and spin relaxation in this system. The calculated rate of spin-change agrees quantitatively with experimental observations, providing indirect evidence for molecular formation in buffer-gas-cooled magnetic traps. Finally, we discuss the possibilities for spectroscopic detection of these complexes, including a calculation of expected spectra for Ag(3)He, and report on our spectroscopic search for Ag(3)He, which produced a null result.

  13. Vibration control for the parametrically excited van der Pol oscillator by nonlocal feedback

    Energy Technology Data Exchange (ETDEWEB)

    Maccari, Attilio [Via Alfredo Casella 3, 00013 Mentana, Rome (Italy)

    2011-07-01

    A nonlocal feedback is used for the control of nonlinear vibrations in a parametrically excited van der Pol oscillator. A nonlocal control force is introduced in order to obtain a third-order nonlinear differential equation (jerk dynamics). Using the asymptotic perturbation method, two slow flow equations on the amplitude and phase of the response are obtained, and subsequently the performance of the control strategy is investigated. Parametric excitation-response and frequency-response curves are shown. Uncontrolled and controlled systems are compared, and the appropriate choices of the feedback gains for reducing the amplitude peak of the response are found. Energy considerations are used in order to study the existence and characteristics of limit cycles of the slow flow equations. A limit cycle corresponds to a two-period modulated motion for the van der Pol oscillator. To exclude the possibility of quasi-periodic motion and to reduce the amplitude peak of the parametric resonance, appropriate choices of the feedback gains are found. Numerical simulation confirms the validity of the new method.

  14. Die skeppingsmites as simbole van psigiese prosesse

    African Journals Online (AJOL)

    dig aangedui met 'n tekening van die Uroboros, die slang wat sy eie stert eet. Die antieke kaart word verder versier met tekeninge van diere, monsters en demoniese figure. Vier koppe met monde wat die wind uit die vier windrigtings blaas, word in die hoeke van die kaart geteken. Die Uroboros, diere, monsters en demone ...

  15. [The totality of man. The anthropological approach to psychiatry in the work of Lammert van der Horst (1893-1978)].

    Science.gov (United States)

    Karstens, Bart

    2010-01-01

    The anthropological approach was one of the new approaches to psychiatry that emerged in the interbellum. In The Netherlands professor Van der Horst (VU-university Amsterdam and the municipal University of Amsterdam) was its most prominent proponent. The general idea of the anthropological approach was to integrate the various ways of knowing then available. A psychiatric disease was seen as the result of a failure in the self-realisation of the individual person. This required to consider all relevant aspects relating to the patient's existence. How to tailor these ideas to concrete forms of diagnosis and methods of treatment was no easy matter and Van der Horst devoted himself all his life to this task. He first sought to classify man in three or four types of character inspired by the works of Heymans and Kretschmer. Then he tried to give the specific human aspect its place in psychiatry by introducing a 'pneumatic' dimension in his analysis of persons. He also connected this dimension to Calvinism, the church he belonged to. In the 1940's he made a turn towards existentialism and tried to connect this philosophy to anthropological psychiatry. In spite of its fragmentary appearance I believe it is possible to discern a degree of continuity in the work of Van der Horst. The concern with the specifically human was always central to him. Moreover Van der Horst saw no strict divide between addressing questions in psychiatry and thinking about the greater questions of life which provides an explanation for his meandering thoughts. The dissertation of J.H. van den Berg which appeared in 1946 offers an interesting contrast to Van der Horst. To Van den Berg the anthropological approach was no more than a method best developed by Binswanger. Van den Berg tested this method and concluded that the approach could offer hermeneutic insights at points where methods of the natural sciences fell short. These restrictions had the sake of clarity. In stark contrast, and in spite

  16. 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

  17. Bundle and chirality influences on properties of carbon nanotubes studied with van der Waals density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Dumlich, Heiko; Gegg, Michael; Reich, Stephanie [Fachbereich Physik, Freie Universitaet Berlin, Arnimallee 14, 14195 Berlin (Germany); Hennrich, Frank [Institut fuer Nanotechnologie, Karlsruhe Institute of Technology, 76021 Karlsruhe (Germany)

    2011-11-15

    We study the binding strength and intertube distance of carbon nanotube bundles in dependence of their structure (chirality) with van der Waals density functional theory. We try to understand the bundling and debundling process of nanotube bundles and test whether an influence of chirality exists. The distance between the nanotubes in the bundles vary only in a small range within 3.3 and 3.4A, without any chiral angle and diameter dependence. We find an increase of van der Waals energy per length with increasing diameter of the nanotubes (E{sub vdW}{sup length}{proportional_to} d or{radical}(d)) for tubes with diameters between 5.6 and 27.3A, but no obvious correlation between the chirality of the tubes and the van der Waals energy per length. The van der Waals energy per atom is decreasing with increasing tube diameter (E{sub vdW}{sup atom}{proportional_to} 1/d or1/{radical}(d)). (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. 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

    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...

  19. 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...

  20. Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility

    DEFF Research Database (Denmark)

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

    2011-01-01

    The ubiquitous van der Waals (vdW) force, particularly discernible in weak adsorption, is studied on noble and transition metals. In calculations with the vdW density functional (DF) [ M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], the atomic structure near the adsorption site...

  1. 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...

  2. Beyond van der Waals Interaction: The Case of MoSe2Epitaxially Grown on Few-Layer Graphene.

    Science.gov (United States)

    Dau, Minh Tuan; Gay, Maxime; Di Felice, Daniela; Vergnaud, Céline; Marty, Alain; Beigné, Cyrille; Renaud, Gilles; Renault, Olivier; Mallet, Pierre; Le Quang, Toai; Veuillen, Jean-Yves; Huder, Loïc; Renard, Vincent T; Chapelier, Claude; Zamborlini, Giovanni; Jugovac, Matteo; Feyer, Vitaliy; Dappe, Yannick J; Pochet, Pascal; Jamet, Matthieu

    2018-02-06

    Van der Waals heterojunctions composed of graphene and transition metal dichalcogenides have gain much attention because of the possibility to control and tailor band structure, promising applications in two-dimensional optoelectronics and electronics. In this report, we characterized the van der Waals heterojunction MoSe 2 /few-layer graphene with a high-quality interface using cutting-edge surface techniques scaling from atomic to microscopic range. These surface analyses gave us a complete picture of the atomic structure and electronic properties of the heterojunction. In particular, we found two important results: the commensurability between the MoSe 2 and few-layer graphene lattices and a band-gap opening in the few-layer graphene. The band gap is as large as 250 meV, and we ascribed it to an interface charge transfer that results in an electronic depletion in the few-layer graphene. This conclusion is well supported by electron spectroscopy data and density functional theory calculations. The commensurability between the MoSe 2 and graphene lattices as well as the band-gap opening clearly show that the interlayer interaction goes beyond the simple van der Waals interaction. Hence, stacking two-dimensional materials in van der Waals heterojunctions enables us to tailor the atomic and electronic properties of individual layers. It also permits the introduction of a band gap in few-layer graphene by interface charge transfer.

  3. 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

    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...

  4. A Reply to van der Voort's Response to Welch's Review of "Urihi A: A Terra‐ Floresta Yanomami"

    Directory of Open Access Journals (Sweden)

    James R. Welch

    2011-02-01

    Full Text Available A Reply to van der Voort's Response to Welch's Review of Urihi A: A Terra‐ Floresta Yanomami. Bruce Albert and William Milliken with Gale Goodwin Gomez. São Paulo: Instituto Socioambiental, 2009. 207 pp., illustrations, tables, bibliography, appendices, index. Paperback ISBN: 978‐85 85994‐72‐3.

  5. Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters.

    Science.gov (United States)

    Perdew, John P; Tao, Jianmin; Hao, Pan; Ruzsinszky, Adrienn; Csonka, Gábor I; Pitarke, J M

    2012-10-24

    Fullerene molecules such as C(60) are large nearly spherical shells of carbon atoms. Pairs of such molecules have a strong long-range van der Waals attraction that can produce scattering or binding into molecular crystals. A simplified classical-electrodynamics model for a fullerene is a spherical metal shell, with uniform electron density confined between outer and inner radii (just as a simplified model for a nearly spherical metallic nanocluster is a solid metal sphere or filled shell). For the spherical-shell model, the exact dynamic multipole polarizabilities are all known analytically. From them, we can derive exact analytic expressions for the van der Waals coefficients of all orders between two spherical metal shells. The shells can be identical or different, and hollow or filled. To connect the model to a real fullerene, we input the static dipole polarizability, valence electron number and estimated shell thickness t of the real molecule. Our prediction for the leading van der Waals coefficient C(6) between two C(60) molecules ((1.30 ± 0.22) × 10(5) hartree bohr(6)) agrees well with a prediction for the real molecule from time-dependent density functional theory. Our prediction is remarkably insensitive to t. Future work might include the prediction of higher-order (e.g. C(8) and C(10)) coefficients for C(60), applications to other fullerenes or nearly spherical metal clusters, etc. We also make general observations about the van der Waals coefficients.

  6. J.A. van der Kloes (1845-1935) : A professional biography of the first Dutch professor in building materials

    NARCIS (Netherlands)

    Quist, W.J.

    2015-01-01

    Prof. Jacobus Alida van der Kloes (1845-1935) was appointed teacher in building materials at the “Polytechnische school” of Delft in 1882. From 1905 until his retirement in 1915 he was promoted to full professor on the subject of knowledge and research of building materials at the “Technische

  7. Surface Roughness and Material Optical Properties Influence on Casimir/van der Waals and Capillary Surface Forces

    NARCIS (Netherlands)

    Zwol, P.J. van; Palasantzas, G.

    2010-01-01

    Theory calculations using the Lifshitz theory and atomic force microscopy force measurements show that Casimir/van der Weals dispersive forces have a strong dependence on material optical properties and surface roughness. At separations below 100 nm the roughness effect is manifested through a

  8. Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

    Science.gov (United States)

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-01

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces.

  9. Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2complex-forming reaction.

    Science.gov (United States)

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-17

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C( 1 D)+D 2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces.

  10. Light propagation through conventional and extreme-2D van-der-Waals resonant photonic crystals

    Science.gov (United States)

    Kazanov, D. R.; Poshakinskiy, A. V.; Sorokin, S. V.; Shubina, T. V.

    2017-11-01

    We report on theoretical studies of short optical pulse propagation through resonant photonic crystals (RPCs) based on conventional II-VI quantum wells (QWs) and van-der-Waals (vdW) Bragg heterostructures composed of extreme-2D monolayers. The parameters needed for modelling were determined by fitting of the experimental reflectance spectra. The delay of the transmitted picosecond optical pulses is predicted to be larger in vdW structures than in the structures with QWs due to the higher radiative width of the exciton resonance. Moreover, in the vdW RPCs, the pulse shape undergoes smaller modification owing to the almost linear dispersion of the “slow” mode. High-quality extreme-2D monolayers will allow for even stronger delays without distortion and small intensity decrease, needed for nanophotonics applications.

  11. Beam-dynamic effects at the CMS BRIL van der Meer scans

    CERN Document Server

    Babaev, Anton

    2017-01-01

    The CMS Beam Radiation Instrumentation and Luminosity Project (BRIL) is responsible for the simulation and measurement of luminosity, beam conditions and radiation fields in the CMS experiment. The project is engaged in operating and developing new detectors (luminometers), adequate for the experimental conditions associated with high values of instantaneous luminosity delivered by the CERN LHC. BRIL operates several detectors based on different physical principles and technologies. Precise and accurate measurements of the delivered luminosity is of paramount importance for the CMS physics program. The absolute calibration of luminosity is achieved by the van der Meer method, which is carried out under specially tailored conditions. This paper presents models used to simulate of beam-dynamic effects arising due to the electromagnetic interaction of colliding bunches. These effects include beam-beam deflection and dynamic-beta effect. Both effects are important to luminosity measurements and influence calibrat...

  12. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures.

    Science.gov (United States)

    Lee, Jae Yoon; Shin, Jun-Hwan; Lee, Gwan-Hyoung; Lee, Chul-Ho

    2016-10-27

    Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures.

  13. Quantum transport across van der Waals domain walls in bilayer graphene

    Science.gov (United States)

    Abdullah, H. M.; Van Duppen, B.; Zarenia, M.; Bahlouli, H.; Peeters, F. M.

    2017-10-01

    Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different van der Waals inter-layer coupling. Here we investigate how the presence of these domains affects the transport properties of bilayer graphene. We derive analytical expressions for the transmission probability, and the corresponding conductance, across walls separating different inter-layer coupling domains. We find that the transmission can exhibit a valley-dependent layer asymmetry and that the domain walls have a considerable effect on the chiral tunnelling properties of the charge carriers. We show that transport measurements allow one to obtain the strength with which the two layers are coupled. We perform numerical calculations for systems with two domain walls and find that the availability of multiple transport channels in bilayer graphene significantly modifies the conductance dependence on inter-layer potential asymmetry.

  14. Long-Lived Direct and Indirect Interlayer Excitons in van der Waals Heterostructures

    Science.gov (United States)

    Miller, Bastian; Steinhoff, Alexander; Pano, Borja; Klein, Julian; Jahnke, Frank; Holleitner, Alexander; Wurstbauer, Ursula

    2017-09-01

    We investigate the photoluminescence of interlayer excitons in heterostructures consisting of monolayer MoSe2 and WSe2 at low temperatures. Surprisingly, we find a doublet structure for such interlayer excitons. Both peaks exhibit long photoluminescence lifetimes of several ten nanoseconds up to 100 ns at low temperatures, which verifies the interlayer nature of both. The peak energy and linewidth of both show unusual temperature and power dependences. In particular, we observe a blue-shift of their emission energy for increasing excitation powers. At a low excitation power and low temperatures, the energetically higher peak shows several spikes. We explain the findings by two sorts of interlayer excitons; one that is indirect in real space but direct in reciprocal space, and the other one being indirect in both spaces. Our results provide fundamental insights into long-lived interlayer states in van der Waals heterostructures with possible bosonic many-body interactions

  15. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures

    Directory of Open Access Journals (Sweden)

    Jae Yoon Lee

    2016-10-01

    Full Text Available Two-dimensional (2D semiconductors such as transition metal dichalcogenides (TMDCs and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures.

  16. The analysis of solutions behaviour of Van der Pol Duffing equation describing local brain hemodynamics

    Science.gov (United States)

    Cherevko, A. A.; Bord, E. E.; Khe, A. K.; Panarin, V. A.; Orlov, K. J.

    2017-10-01

    This article proposes the generalized model of Van der Pol — Duffing equation for describing the relaxation oscillations in local brain hemodynamics. This equation connects the velocity and pressure of blood flow in cerebral vessels. The equation is individual for each patient, since the coefficients are unique. Each set of coefficients is built based on clinical data obtained during neurosurgical operation in Siberian Federal Biomedical Research Center named after Academician E. N. Meshalkin. The equation has solutions of different structure defined by the coefficients and right side. We investigate the equations for different patients considering peculiarities of their vessel systems. The properties of approximate analytical solutions are studied. Amplitude-frequency and phase-frequency characteristics are built for the small-dimensional solution approximations.

  17. Physical adsorption: theory of van der Waals interactions between particles and clean surfaces.

    Science.gov (United States)

    Tao, Jianmin; Rappe, Andrew M

    2014-03-14

    van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors, with a mean absolute relative deviation of about 5%. As an important application, we study the adsorption energies for rare-gas atoms on noble-metal surfaces by combining the present method, which accounts for the long-range part, with semilocal density functional theory (DFT), which accounts for the short-range part. This combined DFT+vdW approach yields adsorption energies in excellent agreement (5%) with experiments. This suggests that the present method may serve as a useful dispersion correction to density functional approximations.

  18. Impact of momentum mismatch on 2D van der Waals tunnel field-effect transistors

    Science.gov (United States)

    Cao, Jiang; Logoteta, Demetrio; Pala, Marco G.; Cresti, Alessandro

    2018-02-01

    We numerically investigate electron quantum transport in 2D van der Waals tunnel field-effect-transistors in the presence of lateral momentum mismatch induced by lattice mismatch or rotational misalignment between the two-dimensional layers. We show that a small momentum mismatch induces a threshold voltage shift without altering the subthreshold swing. On the contrary, a large momentum mismatch produces significant potential variations and ON-current reduction. Short-range scattering, such as that due to phonons or system edges, enables momentum variations, thus enhancing interlayer tunneling. The coupling of electrons with acoustic phonons is shown to increase the ON current without affecting the subthreshold swing. In the case of optical phonons, the ON-current increase is accompanied by a subthreshold swing degradation due to the inelastic nature of the scattering.

  19. 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.

  20. 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.

  1. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures

    Science.gov (United States)

    Lee, Jae Yoon; Shin, Jun-Hwan; Lee, Gwan-Hyoung; Lee, Chul-Ho

    2016-01-01

    Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures. PMID:28335321

  2. Strain Modulation by van der Waals Coupling in Bilayer Transition Metal Dichalcogenide.

    Science.gov (United States)

    Zhao, Xiaoxu; Ding, Zijing; Chen, Jianyi; Dan, Jiadong; Poh, Sock Mui; Fu, Wei; Pennycook, Stephen J; Zhou, Wu; Loh, Kian Ping

    2018-02-05

    Manipulation of lattice strain is emerging as a powerful means to modify the properties of low-dimensional materials. Most approaches rely on external forces to induce strain, and the role of interlayer van der Waals (vdW) coupling in generating strain profiles in homobilayer transition metal dichalcogenide (TMDC) films is rarely considered. Here, by applying atomic-resolution electron microscopy and density functional theory calculations, we observed that a mirror twin boundary (MTB) modifies the interlayer vdW coupling in bilayer TMDC films, leading to the development of local strain for a few nanometers in the vicinity of the MTB. Interestingly, when a single MTB in one layer is "paired" with another MTB in an adjacent layer, interlayer-induced strain is reduced when the MTBs approach each other. Therefore, MTBs are not just 1D discontinuities; they can exert localized 2D strain on the adjacent lattices.

  3. 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.

  4. The van der Waals Interactions of n-Alkanethiol-Covered Surfaces: From Planar to Curved Surfaces.

    Science.gov (United States)

    Cometto, Fernando P; Luo, Zhi; Zhao, Shun; Olmos-Asar, Jimena A; Mariscal, Marcelo M; Ong, Quy; Kern, Klaus; Stellacci, Francesco; Lingenfelder, Magalí

    2017-12-22

    The van der Waals (vdW) interactions of n-alkanethiols (ATs) adsorbed on planar Au(111) and Au(100) surfaces and curved Au nanoparticles of different diameters are reported. By means of electrochemical measurements and molecular dynamic calculations, the increase in the average geometrical curvature of the surface influences the global interactions, that is, decreasing vdW interactions between neighboring molecules. Small NPs do not present the same electrochemical behavior as planar surfaces. The transition between nanoparticle to flat surface electrochemical response is estimated to occur at a circa 13-20 nm diameter range. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  5. Engineering multiple topological phases in nanoscale Van der Waals heterostructures: realisation of α-antimonene

    Science.gov (United States)

    Märkl, T.; Kowalczyk, P. J.; Le Ster, M.; Mahajan, I. V.; Pirie, H.; Ahmed, Z.; Bian, G.; Wang, X.; Chiang, T.-C.; Brown, S. A.

    2018-01-01

    Van der Waals heterostructures have recently been identified as providing many opportunities to create new two-dimensional materials, and in particular to produce materials with topologically-interesting states. Here we show that it is possible to create such heterostructures with multiple topological phases in a single nanoscale island. We discuss their growth within the framework of diffusion-limited aggregation, the formation of moiré patterns due to the differing crystallographies of the materials comprising the heterostructure, and the potential to engineer both the electronic structure as well as local variations of topological order. In particular we show that it is possible to build islands which include both the hexagonal β- and rectangular α-forms of antimonene, on top of the topological insulator α-bismuthene. This is the first experimental realisation of α-antimonene, and we show that it is a topologically non-trivial material in the quantum spin Hall class.

  6. Mobility and Decay Dynamics of Charge Carriers in One-Dimensional Selenium van der Waals Solid

    Science.gov (United States)

    2017-01-01

    Trigonal selenium is a semiconducting van der Waals solid that consists of helical atomic chains. We studied the mobility and decay dynamics of excess electrons and holes moving along the selenium chains. Excess charge carriers were generated by irradiation of powdered selenium with 3 MeV electron pulses. Their mobility and decay via trapping or recombination was studied by time-resolved microwave conductivity measurements as a function of temperature. The mobility of charge carriers along the Se chains is at least ca. 0.5 cm2·V–1·s–1 at room temperature. Charges decay predominantly by trapping at defects. The appreciable mobility, together with the potential for large-scale production of Se wires by liquid exfoliation, makes this material of great interest for use in nanoelectronics. PMID:28883897

  7. Long-Lived Direct and Indirect Interlayer Excitons in van der Waals Heterostructures.

    Science.gov (United States)

    Miller, Bastian; Steinhoff, Alexander; Pano, Borja; Klein, Julian; Jahnke, Frank; Holleitner, Alexander; Wurstbauer, Ursula

    2017-09-13

    We report the observation of a doublet structure in the low-temperature photoluminescence of interlayer excitons in heterostructures consisting of monolayer MoSe 2 and WSe 2 . Both peaks exhibit long photoluminescence lifetimes of several tens of nanoseconds up to 100 ns verifying the interlayer nature of the excitons. The energy and line width of both peaks show unusual temperature and power dependences. While the low-energy peak dominates the spectra at low power and low temperatures, the high-energy peak dominates for high power and temperature. We explain the findings by two kinds of interlayer excitons being either indirect or quasi-direct in reciprocal space. Our results provide fundamental insights into long-lived interlayer states in van der Waals heterostructures with possible bosonic many-body interactions.

  8. 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

    2018-03-15

    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 ( 35 Cl and 37 Cl), adopts a configuration in which the argon atom is located, close to the CF 2 Cl 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 CH 3 CF 2 Cl is 3.949(2) Å. The dissociation energy, with pseudo diatomic approximation, is evaluated to be 2.4kJmol -1 . Copyright © 2017 Elsevier B.V. All rights reserved.

  9. van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

    Science.gov (United States)

    Reilly, Anthony M.

    2015-01-01

    van der Waals (vdW) dispersion interactions are a key ingredient in the structure, stability, and response properties of many molecular materials and essential for us to be able to understand and design novel intricate molecular systems. Pairwise-additive models of vdW interactions are ubiquitous, but neglect their true quantum-mechanical many-body nature. In this perspective we focus on recent developments and applications of methods that can capture collective and many-body effects in vdW interactions. Highlighting a number of recent studies in this area, we demonstrate both the need for and usefulness of explicit many-body treatments for obtaining qualitative and quantitative accuracy for modelling molecular materials, with applications presented for small-molecule dimers, supramolecular host–guest complexes, and finally stability and polymorphism in molecular crystals. PMID:28757994

  10. Guest transport in a nonporous organic solid via dynamic van der Waals cooperativity.

    Science.gov (United States)

    Atwood, Jerry L; Barbour, Leonard J; Jerga, Agoston; Schottel, Brandi L

    2002-11-01

    A well-known organic host compound undergoes single-crystal-to-single-crystal phase transitions upon guest uptake and release. Despite a lack of porosity of the material, guest transport through the solid occurs readily until a thermodynamically stable structure is achieved. In order to actively facilitate this dynamic process, the host molecules undergo significant positional and/or orientational rearrangement. This transformation of the host lattice is triggered by weak van der Waals interactions between the molecular components. In order for the material to maintain its macroscopic integrity, extensive cooperativity must exist between the molecules throughout the crystal, such that rearrangement can occur in a well-orchestrated fashion. We demonstrate here that even weak dispersive forces can exert a profound influence over solid-state dynamics.

  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. The RgI2 (ion-pair states) van der Waals complexes

    Science.gov (United States)

    Baturo, Vera V.; Lukashov, Sergey S.; Poretsky, Sergey A.; Pravilov, Anatoly M.

    2017-09-01

    This paper is an overview of our recent experimental investigations of the RgI2 van der Waals complexes, Rg = He, Ar, Kr, performed by means of laser induced fluorescence spectroscopy, optical-optical double resonance and supersonic molecular beam techniques. Spectroscopic parameters of these complexes in the E0 g + ion-pair state, such as binding energies and several spectroscopic constants, have been determined. Most likely, the potential energy surfaces of the all RgI2( E) complexes under study present T-shaped minima. Vibrational and electronic predissociations of the RgI2( E) complexes were analyzed. Relative contributions of the different electronic predissociation channels and vibrational distributions of the decay products were determined. Possible mechanisms of the complexes decay are suggested and discussed.

  13. Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

    CERN Document Server

    Miceli, Giacomo; Pasquarello, Alfredo

    2016-01-01

    We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed a...

  14. Van der Pol and the history of relaxation oscillations: toward the emergence of a concept

    CERN Document Server

    Ginoux, Jean-Marc

    2014-01-01

    Relaxation oscillations are commonly associated with the name of Balthazar van der Pol via his eponymous paper (Philosophical Magazine, 1926) in which he apparently introduced this terminology to describe the nonlinear oscillations produced by self-sustained oscillating systems such as a triode circuit. Our aim is to investigate how relaxation oscillations were actually discovered. Browsing the literature from the late 19th century, we identified four self-oscillating systems in which relaxation oscillations have been observed: i) the series dynamo machine conducted by G\\'erard-Lescuyer (1880), ii) the musical arc discovered by Duddell (1901) and investigated by Blondel (1905), iii) the triode invented by de Forest (1907) and, iv) the multivibrator elaborated by Abraham and Bloch (1917). The differential equation describing such a self-oscillating system was proposed by Poincar\\'e for the musical arc (1908), by Janet for the series dynamo machine (1919), and by Blondel for the triode (1919). Once Janet (1919)...

  15. Computer and Hardware Modeling of Periodically Forced ϕ6-Van der Pol Oscillator

    Directory of Open Access Journals (Sweden)

    A. O. Adelakun

    2016-01-01

    Full Text Available Numerical simulation results for the dynamics of ϕ6-systems abound in the literature but their experimental results are yet to be known. This paper presents the chaotic dynamics of ϕ6-Van der Pol oscillator via electronic design, simulation, and hardware implementation. The results obtained are found to be in good agreement with numerical simulation results. The condition for stability of the fixed points is also computed and the method of multiple time scale is used to investigate the dynamical behaviour of the system. Therefore, the ϕ6-circuits which have rich dynamics and may have important applications in secure communications, random number generations, cryptography, and so forth have been practically implemented.

  16. A van der Waals density functional study of chloroform and other trihalomethanes on graphene

    Science.gov (United States)

    Åkesson, Joel; Sundborg, Oskar; Wahlström, Olof; Schröder, Elsebeth

    2012-11-01

    A computational study of chloroform (CHCl3) and other trihalomethanes (THMs) adsorbed on graphene is presented. The study uses the van der Waals density functional method to obtain adsorption energies and adsorption structures for these molecules of environmental concern. In this study, chloroform is found to adsorb with the H atom pointing away from graphene, with adsorption energy 357 meV (34.4 kJ/mol). For the other THMs studied the calculated adsorption energy values vary from 206 meV (19.9 kJ/mol) for fluoroform (CHF3) to 404 meV (39.0 kJ/mol) for bromoform (CHBr3). The corrugation of graphene as seen by the THMs is small, the difference in adsorption energy along the graphene plane is less than 6 meV for chloroform.

  17. Electrophoresis of two spheres: Influence of double layer and van der Waals interactions.

    Science.gov (United States)

    Tseng, Shiojenn; Huang, Chih-Hua; Hsu, Jyh-Ping

    2015-08-01

    Considering recent applications of electrophoresis conduced in nanoscaled devices, where particle-particle interaction can play a role, we studied for the first time the electrophoresis of two rigid spheres along their center line, taking account of the hydrodynamic, electric, and van der Waals interactions between them. Under the conditions of constant surface potential and surface charge density, the influences of the level of surface potential/charge density, the bulk salt concentration, and the particle-particle distance on their electrokinetic behaviors are examined. Numerical simulation reveals that these behaviors are much more complicated and interesting than those of isolated particles. In particular, we show that care must be taken in choosing an appropriate particle concentration in relevant experiment to avoid obtaining unreliable mobility data. Copyright © 2015 Elsevier Inc. All rights reserved.

  18. Microstructure-dependent dynamic stability analysis of torsional NEMS scanner in van der Waals regime

    Science.gov (United States)

    Abdi, Javad; Keivani, Maryam; Abadyan, Mohamadreza

    2016-06-01

    The physico-mechanical behavior of nanoscale devices might be microstructure dependent. However, the classical continuum theory cannot correctly predict the microstructure dependency. In this paper, the strain gradient theory is employed to examine the instability characteristics of a nanoscanner with circular geometry. The governing equation of the scanner is derived incorporating the Coulomb and van der Waals (vdW) forces. The influences of applied voltage, squeeze damping and microstructure parameters on the dynamic instability of equilibrium points are studied by plotting the phase portrait and bifurcation diagrams. In the presence of the applied voltage, the phase portrait shows the saddle-node bifurcation while for freestanding scanner a subcritical pitchfork bifurcation is observed. It is concluded that the microstructure parameter enhances the torsional stability.

  19. Particles with nonlinear electric response: Suppressing van der Waals forces by an external field.

    Science.gov (United States)

    Soo, Heino; Dean, David S; Krüger, Matthias

    2017-01-01

    We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

  20. Repulsive van der waals forces self-limit native oxide growth.

    Science.gov (United States)

    Bohling, Christian; Sigmund, Wolfgang

    2015-05-05

    Silicon is one of the most studied materials, yet questions remain unanswered about its unusual property of growing a self-limiting native oxide that attains its final thickness in a matter of hours yet months later has not grown further. For the first time, we have explored this self-limiting growth in terms of repulsive van der Waals (vdW) forces generated by the combination of material properties inherent to the system. These repulsive forces represent an energy barrier preventing additional oxidizing chemicals, mainly oxygen and water, from adsorbing on the surface as well as hindering diffusion of those that do adsorb toward the interface. We have also proven that this native oxide can be increased in thickness at room temperature and without reactive species by changing the oxidation environment to one predicted by theory to result in attractive vdW forces, thus allowing oxygen/water to interact with the surface more freely.

  1. van der Waals interaction between a moving nano-cylinder and a liquid thin film.

    Science.gov (United States)

    Ledesma-Alonso, René; Raphaël, Elie; Salez, Thomas; Tordjeman, Philippe; Legendre, Dominique

    2017-05-24

    We study the static and dynamic interaction between a horizontal cylindrical nano-probe and a thin liquid film. The effects of the physical and geometrical parameters, with a special focus on the film thickness, the probe speed, and the distance between the probe and the free surface are analyzed. Deformation profiles have been computed numerically from a Reynolds lubrication equation, coupled to a modified Young-Laplace equation, which takes into account the probe/liquid and the liquid/substrate non-retarded van der Waals interactions. We have found that the film thickness and the probe speed have a significant effect on the threshold separation distance below which the jump-to-contact instability is triggered. These results encourage the use of horizontal cylindrical nano-probes to scan thin liquid films, in order to determine either the physical or geometrical properties of the latter, through the measurement of interaction forces.

  2. The influence of van der Waals forces on droplet morphological transitions and solvation forces in nanochannels.

    Science.gov (United States)

    Dutka, F; Napiórkowski, M

    2014-01-22

    The morphological phase transition between sessile and lenticular shapes of a droplet placed in a nanochannel is observed upon increasing the droplet volume. The phase diagram for this system is discussed within both macroscopic and mesoscopic approaches. On the mesoscopic level, the van der Waals forces are taken into account via the effective interface potential acting between the channel walls and the droplet. We discuss the contact angle dependence on the droplet volume and the distance between the walls; this angle turns out to be smaller than the macroscopic Young's angle. The droplet's presence induces the solvation force acting between the channel walls. It can be either attractive or repulsive, depending on the width of the channel.

  3. Direction-specific van der Waals attraction between rutile TiO2 nanocrystals.

    Science.gov (United States)

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

    2017-04-28

    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. We report 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 or 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 closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials. Copyright © 2017, American Association for the Advancement of Science.

  4. Delayed feedback control for a parametrically excited van der Pol oscillator

    Energy Technology Data Exchange (ETDEWEB)

    Maccari, Attilio [Via Alfredo Casella 3, 00013 Mentana (Italy)

    2007-11-15

    Periodic solutions for a parametrically excited van der Pol system with nonlinear stiffness and under state feedback control with a time delay are investigated. Two slow flow equations for the amplitude and phase of the parametric resonance response are derived. It is well known that their fixed points correspond to phase-locked periodic solutions for the starting system. In the system without control, periodic solutions exist only for fixed values of amplitude and phase and depend on the system parameters and excitation amplitude. The stable condition for steady-state response is given by the Routh-Hurwitz criterion, but in many cases the amplitudes of periodic solutions do not correspond to the technical requirements. On the contrary, it is demonstrated that, if the vibration control terms are added, stable periodic solutions with arbitrarily chosen amplitude and phase can be accomplished. An effective vibration control is then possible if appropriate time delay and feedback gains are chosen.

  5. Communication: evidence of stable van der Waals CO2 clusters relevant to Venus atmosphere conditions.

    Science.gov (United States)

    Asfin, Ruslan E; Buldyreva, Jeanna V; Sinyakova, Tatyana N; Oparin, Daniil V; Filippov, Nikolai N

    2015-02-07

    Non-intrusive spectroscopic probing of weakly bound van der Waals complexes forming in gaseous carbon dioxide is generally performed at low pressures, for instance in supersonic jets, where the low temperature favors dimers, or in few-atmosphere samples, where the signature of dimers varying as the squared gas density is entangled with the dominating collision-induced absorption. We report experimental and theoretical results on CO2 dimers at very high pressures approaching the liquid phase. We observe that the shape of the CO2-dimer bands undergoes a distinctive line-mixing transformation, which reveals an unexpected stability of the dimers despite the collisions with the surrounding particles and negates the common belief that CO2 dimers are short-lived complexes. Our results furnish a deeper insight allowing a better modeling of CO2-rich atmospheres and provide also a new spectroscopic tool for studying the robustness of molecular clusters.

  6. Scanning tunneling spectroscopy of van der Waals graphene/semiconductor interfaces: absence of Fermi level pinning

    Science.gov (United States)

    Le Quang, T.; Cherkez, V.; Nogajewski, K.; Potemski, M.; Dau, M. T.; Jamet, M.; Mallet, P.; Veuillen, J.-Y.

    2017-09-01

    We have investigated the electronic properties of two-dimensional (2D) transition metal dichalcogenides (TMDs), namely trilayer WSe2 and monolayer MoSe2, deposited on epitaxial graphene on silicon carbide, by using scanning tunneling microscopy and spectroscopy (STM/STS) in ultra-high vacuum. Depending on the number of graphene layers below the TMD flakes, we identified variations in the electronic dI/dV(V) spectra measured by the STM tip: the most salient feature is a rigid shift of the TMD spectra (i.e. of the different band onset positions) towards occupied states by about 120 mV when passing from bilayer to monolayer underlying graphene. Since both graphene phases are metallic and present a work function difference in the same energy range, our measurements point towards the absence of Fermi-level pinning for such van der Waals 2D TMD/Metal heterojunctions, following the prediction of the Schottky-Mott model.

  7. Response control for the externally excited van der Pol oscillator with non-local feedback

    Science.gov (United States)

    Maccari, Attilio

    2012-02-01

    A non-local control force is introduced in such a way to obtain a third-order nonlinear differential equation (jerk dynamics) and to control nonlinear vibrations in an externally excited van der Pol oscillator. Two first-order nonlinear ordinary differential equations governing the modulation of the amplitude and the phase of solutions are derived and subsequently the performance of the control strategy is investigated. Excitation amplitude-response and frequency-response curves are shown. In certain cases when the excitation amplitude is very low an approximate analytic solution corresponding to a modulated two-period quasi-periodic motion can be obtained for the uncontrolled system. Uncontrolled and controlled systems are compared and the appropriate choices for the feedback gains are found in order to reduce the amplitude peak of the response and to exclude the possibility of quasi-periodic motion. Numerical simulation confirms the validity of the new method.

  8. Structural and quantum-state phase transition in van der Waals layered materials

    Science.gov (United States)

    Yang, Heejun; Kim, Sung Wng; Chhowalla, Manish; Lee, Young Hee

    2017-10-01

    Van der Waals layered transition metal dichalcogenides can exist in many different atomic and electronic phases. Such diverse polymorphisms not only provide a route for investigating novel topological states, such as quantum spin Hall insulators, superconductors and Weyl semimetals, but may also have applications in fields ranging from electronic and optical/quantum devices to electrochemical catalysis. And the methods for triggering robust phase transitions between polymorphs are evolving and diversifying--several growth processes, high-pressure/strain methods, and optical, electronic and chemical treatments have been developed. Here, we discuss recent progress on phase transitions and the related physics in layered materials, and demonstrate unique features compared with conventional solid-state materials.

  9. Research for Coupled van der Pol Systems with Parametric Excitation and Its Application

    Science.gov (United States)

    Qian, Y. H.; Fu, H. X.

    2017-10-01

    In this article, we study the primary resonances of van der Pol systems with parametric excitation using the multiple scales method (MSM) and the homotopy analysis method (HAM). First, we study the nonlinear dynamic response of a coupled system with parametric excitation when the ratio of internal resonances are different, and obtain the four-dimensional average equation of the rectangular coordinate form using the MSM, thereby periodic motions are found in the system. Second, using the HAM, we obtain the four periodic solutions, in which there are two sets of in-phase periodic solutions and two sets of out-of-phase periodic solutions. Finally, we obtain the frequency response curves using the MSM and the HAM, in which it is found that the differences could be ignored.

  10. Energy of van der Waals and dipole-dipole interactions between atoms in Rydberg states

    Science.gov (United States)

    Kamenski, A. A.; Manakov, N. L.; Mokhnenko, S. N.; Ovsiannikov, V. D.

    2017-09-01

    The van der Waals coefficient C6(θ ;n l J M ) of two like Rydberg atoms in their identical Rydberg states |n l J M 〉 is resolved into four irreducible components called scalar Rs s, axial (vector) Ra a, scalar-tensor Rs T=RT s , and tensor-tensor RT T parts in analogy with the components of dipole polarizabilities. The irreducible components determine the dependence of C6(θ ;n l J M ) on the angle θ between the interatomic and the quantization axes of atoms. The spectral resolution for the biatomic Green's function with account of the most contributing terms is used for evaluating the components Rα β of atoms in their Rydberg series of doublet states of the low angular momenta (2S , 2P , 2D , 2F ). The polynomial presentations in powers of the Rydberg-state principal quantum number n taking into account the asymptotic dependence C6(θ ;n l J M ) ∝n11 are derived for simplified evaluations of irreducible components. Numerical values of the polynomial coefficients are determined for Rb atoms in their n 2S1 /2 , n 2P1 /2 ,3 /2 , n 2D3 /2 ,5 /2 , and n 2F5 /2 ,7 /2 Rydberg states of arbitrary high n . The transformation of the van der Waals interaction law -C6/R6 into the dipole-dipole law C3/R3 in the case of close dipole-connected two-atomic states (the Förster resonance) is considered and the dependencies on the magnetic quantum numbers M and on the angle θ of the constant C3(θ ;n l J M ) are determined together with the ranges of interatomic distances R , where the transformation appears.

  11. Separating electrons and holes by monolayer increments in van der Waals heterostructures

    Science.gov (United States)

    Ceballos, Frank; Zereshki, Peymon; Zhao, Hui

    2017-09-01

    Since the discovery of graphene and its outstanding chemical, optical, and mechanical properties, other layered materials have been fiercely hunted for throughout various techniques. Thanks to their van der Waals interaction, acting as weak glue, different types of layered materials with mismatched lattices can be stacked with high quality interfaces. The properties of the resulting multilayer structures can be tuned by choice of the materials, layer thicknesses, and sequence in which they are arranged. This opens the possibility for a large array of applications across many different fields. Here we present a systematic study with two-dimensional stacked layered materials, where their properties are tailored monolayer by monolayer. By arranging WSe2,MoSe2,WS2, and MoS2 monolayers in predetermined sequences, that are predicted to have a ladder band alignment in both the conduction and valence bands, we separate electrons and holes between the two utmost layers by monolayer increments. The samples studied are a WSe2 monolayer, a WSe2-MoSe2 bilayer, a WSe2-MoSe2-WS2 trilayer, and a WSe2-MoSe2-WS2-MoS2 four-layer. We observe an increase in absorbance, a decrease in photoluminescence, a variation in interlayer charge transfer, and photocarrier lifetimes that are extended up to a few nanoseconds as additional layers were added. With these results, we demonstrate that van der Waals stacked two-dimensional materials can form effective complex stacks and are promising platforms for fabricating ultrathin and flexible optoelectronics.

  12. Density, structure, and dynamics of water: the effect of van der Waals interactions.

    Science.gov (United States)

    Wang, Jue; Román-Pérez, G; Soler, Jose M; Artacho, Emilio; Fernández-Serra, M-V

    2011-01-14

    It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

  13. 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

    2017-06-01

    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 (CrI3) 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 CrI3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI3 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.

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

    Science.gov (United States)

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

    2017-04-01

    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. 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. A cure to this problem is developed in the present paper for the van der Waals EOS based on previous ideas. A special extra field and its corresponding evolution equation is added to the flow model. This new field separates the evolution of the nonlinear part of the density in the EOS and produce oscillation free solutions. The extra equation being nonconservative the behavior of two established numerical schemes on shocks computation is studied and compared to exact reference solutions that are available in the present context. The analysis shows that shock conditions of the nonconservative equation have important consequence on the results. Last, multidimensional computations of a supercritical gas jet is performed to illustrate the benefits of the present method, compared to conventional flow solvers.

  15. The Effect of van der Waals Interactions on the Sexithiophene Adsorption on Ag(110)

    Science.gov (United States)

    Matos, Jeronimo; Rojas, Tomas; Kara, Abdelkader

    2014-03-01

    We use density functional theory to study the adsorption of Sexithiophene (6T) on Ag(110). Special attention is given for exploring the effects of van der Waals interactions on the adsorption geometry and energy using vdW-DF family functionals. The 6T molecule is found to bind to the Ag(110) surface via two orientations, with the long molecular axis parallel to the [001] and [110] directions. Including van der Waals interactions resulted in a substantial increase in the binding energy (from 0.6 eV to 4 eV), while the binding height is slightly modified (from 3.1 Å to 2.75 Å). Both the binding energies and heights show significant variations depending on the vdW functional used: the opt-type functionals (optB86, optB88, optPBE) further enhance the adsorption energy when compared to those obtained using PBE, revPBE, or rPW86 functionals. Upon adsorption, there is a small, however, noticeable broadening and a shift (towards higher binding energy) in the position of the d-band center of the substrate surface atoms is observed. Note that, the absence of charge transfer, interfacial states, changes in the atomic structure of the molecule or the substrate suggests that the bonding characteristic of the 6T/Ag(110) system can be categorized as weak chemisorption or strong physisorption. This work is funded by the U.S. Department of Energy Basic Energy Science under Contract No DE-FG02-11ER16243.

  16. The effect of nonpolar solvents on Rydberg states: van der Waals complexes of azabicyclooctanes

    Science.gov (United States)

    Shang, Q. Y.; Moreno, P. O.; Dion, C.; Bernstein, E. R.

    1993-05-01

    The effect of solvation by nonpolar solvents on the (n,3s) Rydberg states of 1,4-diazabicyclo[2.2.2]octane (DABCO) and azabicyclo[2.2.2]octane (ABCO) is investigated through mass resolved excitation spectroscopy of their van der Waals complexes. The solute/solvent clusters formed in a supersonic expansion include DABCO and ABCO with Ar, n-CmH2m+2 (m=1-7), and CF4 and C2F6. The resulting spectra are analyzed with the help of empirical potential energy calculations of the cluster binding energies, minimum energy structures, van der Waals modes, and potential barriers between the various cluster minimum energy structures. Good agreement is found between the calculated and experimental results for DABCO and ABCO clustered with argon and methane. The spectra of clusters with all other hydrocarbons can be ascribed to only one major geometry for each cluster stoichiometry, despite the fact that calculations yield many stable geometries for each cluster. This apparent lack of agreement between calculations and experiments can be rationalized based on cluster binding energy, zero point energy, and the potential energy barriers between the cluster minima. The observed blue shift of the cluster 000 transition energy as a function of the n-alkane chain length can be qualitatively modeled by a Lennard-Jones potential for the solute-solvent interaction for both the ground and excited states. The model reveals a strong repulsive interaction between the Rydberg state electronic distribution and the solvent molecule. This repulsion depends on the distance between the solvent molecule and the solute molecule nitrogen atom.

  17. The role of van der Waals forces in the performance of molecular diodes.

    Science.gov (United States)

    Nerngchamnong, Nisachol; Yuan, Li; Qi, Dong-Chen; Li, Jiang; Thompson, Damien; Nijhuis, Christian A

    2013-02-01

    One of the main goals of organic and molecular electronics is to relate the performance and electronic function of devices to the chemical structure and intermolecular interactions of the organic component inside them, which can take the form of an organic thin film, a self-assembled monolayer or a single molecule. This goal is difficult to achieve because organic and molecular electronic devices are complex physical-organic systems that consist of at least two electrodes, an organic component and two (different) organic/inorganic interfaces. Singling out the contribution of each of these components remains challenging. So far, strong π-π interactions have mainly been considered for the rational design and optimization of the performances of organic electronic devices, and weaker intermolecular interactions have largely been ignored. Here, we show experimentally that subtle changes in the intermolecular van der Waals interactions in the active component of a molecular diode dramatically impact the performance of the device. In particular, we observe an odd-even effect as the number of alkyl units is varied in a ferrocene-alkanethiolate self-assembled monolayer. As a result of a more favourable van der Waals interaction, junctions made from an odd number of alkyl units have a lower packing energy (by ∼0.4-0.6 kcal mol(-1)), rectify currents 10 times more efficiently, give a 10% higher yield in working devices, and can be made two to three times more reproducibly than junctions made from an even number of alkyl units.

  18. 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 (CrI3) 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 CrI3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI3 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.

  19. Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  20. 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.

  1. Twentieth Century Modern Architecture and the Countryside: Ludwig Mies van der Rohe's design for a country golf clubhouse for the Krefeld Golf Club Association

    OpenAIRE

    Watson, V.A.

    2016-01-01

    This paper investigates relationships between modernity and monumentality in the architecture of Ludwig Mies van der Rohe. In his Modern Architecture, the critic and historian Kenneth Frampton separated Mies’ work into two historical periods, 1921-1933 and 1933-1967; the first he entitled ‘Mies van der Rohe and the significance of fact,’ the second ‘Mies van der Rohe and the monumentalisation of technique.’ The two historical periods correspond to two different geopolitical phases of Mies’ ca...

  2. El todo en el fragmento. Arquitectura y Bankunst en Mies Van der Rohe = The whole in the fragment. Mies van der Rohe´s Architecture and Bankunst

    Directory of Open Access Journals (Sweden)

    Antonio Juárez Chicote

    2013-10-01

    Full Text Available ResumenEl texto pretende asomarse a la mirada interior de Ludwig Mies van der Rohe y tomar conciencia del ejercicio visual y mental que la noción de ‘construcción’ tiene para el arquitecto. A partir de los ejercicios de adiestramiento visual (visual training propuestos en el IIT de Chicago a partir de 1938 propuestos por Mies van der Rohe y desarrollados por Walter Perterhans, y de los collage realizados por Mies para ilustrar su obra de arquitectura, como los realizados para el edificio de oficinas Bacardí en Santiago de Cuba el texto disecciona el universo mental de Mies.El adiestramiento del ojo propuesto por Mies en el IIT supone un adiestramiento en el orden de lo visual de enorme complejidad, pues el orden de la percepción no coincide con el orden de la construcción.Este desfase entre ambos universos plantea problemas casi irresolubles entre los que se debate el arquitecto y que el artículo, tras las lecturas que William Jordy, Robin Evans y Colin Rowe han realizado de la obra miesiana, pretende sintetizar y clarificar.El texto pretende asomarse a la tensión interna que, en la propia mente del arquitecto, alcanzan algunas de sus piezas, en un equilibrio altamente inestable, en el que la estructura superpuesta de la piel del edificio –la ‘representación de la estructura’– no puede sino anunciar con nostalgia el esplendor perdido del primer orden jerárquico estructural, que es de acero recubierto de hormigón, quedando, de esta manera a la vista, su condición inestable que se debate entre ser muro y ser esqueleto.Se proponen algunos conceptos clave extraídos de los cursos de Adiestramiento Visual y de algunos aspectos de la obra europea y americana de Mies a la luz de los cuales se puede hacer una relectura global de su obra: horizonte / obstáculo, textura / estructura, paisaje / material, percepción / construcción, totalidad / fragmento.Palabras claveforma, estructura, textura, percepción, construcci

  3. Tjaart van der Walt: slaaf van Christus – δοῦλος Χριστοῦ

    Directory of Open Access Journals (Sweden)

    E.J. Smit

    2011-06-01

    Full Text Available Tjaart van der Walt: slave of Christ – δοῦλος Χριστοῦ Tjaart van der Walt has carried an array of titles: from Boy, to Young Man, to Mister, to Reverend, to Doctorandus, to Doctor,to Professor, to Rector, to Vice-Chancellor, to CEO, to Ambassador! But the one title he gladly accepts, is “slave of Christ” – or in the Greek he loves so much: δοῦλος Χριστοῦ (doulos Christou! This has become typical of him and his life: a slave taking his instructions from Jesus Christ as his Owner, his Κύριος (Kurios, being willing to – in each situation and in relationship with any person or organisation – put on his slave clothing, roll up his sleeves, and serve! In this narrative of the life of Tjaart van der Walt we do not want to share lists of successes and failures, but rather we survey the serving life of this “slave of Christ”, as if from an Archimedes vantage point. The present, November 2011, is this Archimedes vantage point.

  4. Communication: Determining the structure of the N₂Ar van der Waals complex with laser-based channel-selected Coulomb explosion.

    Science.gov (United States)

    Wu, Chengyin; Wu, Cong; Song, Di; Su, Hongmei; Xie, Xiguo; Li, Min; Deng, Yongkai; Liu, Yunquan; Gong, Qihuang

    2014-04-14

    We experimentally reconstructed the structure of the N2Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N2 center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N2 principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-based Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.

  5. A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides

    National Research Council Canada - National Science Library

    Yifan Nie; Chaoping Liang; Pil-Ryung Cha; Luigi Colombo; Robert M Wallace; Kyeongjae Cho

    2017-01-01

    .... 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...

  6. Mies van der Rohe's Illinois Institute of Technology: Analysis and History of a Compositive Development = El IIT de Mies van der Rohe: análisis e historia de un proceso compositivo

    OpenAIRE

    Serrano Avilés, Ramón

    2016-01-01

    The Illinois Institute of Technology (iit) campus, Chicago, by architect Ludwig Mies van der Rohe, is often considered as a transitional work, usually acknowledged as significant for the reorientation of his professional career after he emigrated to the United States. Moreover, its favorable recognition today is somehow indicative of its relevance as a model for urban intervention in the contemporary American city and for contemporary city planning in general, not to mention the profound impa...

  7. Thermodynamics of lithium intercalation into graphite studied using density functional theory calculations incorporating van der Waals correlation and uncertainty estimation

    CERN Document Server

    Pande, Vikram

    2016-01-01

    Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. Lithium intercalation into graphite has been extensively studied theoretically using density functional theory (DFT) calculations, complemented by experimental studies through X-ray diffraction, spectroscopy, optical imaging and other techniques. However, previous theoretical studies have not directly included van der Waals (vdW) interactions in their density functional theory calculations and vdW interactions play a crucial role in determining the stable phases. In this work, we present a first principles based model using DFT calculations, employing Bayesian Error Estimation Functional with van der Waals (BEEF-vdW) as the exchange correlation functional, and statistical thermodynamics to determine the phase transformations and subsequently, the thermodynamic intercalation potential diagram. We explore the entire configurational phase space by determining the important interactions and applying clust...

  8. Modeling the static response and pull-in instability of CNT nanotweezers under the Coulomb and van der Waals attractions

    Science.gov (United States)

    Farrokhabadi, Amin; Rach, Randolph; Abadyan, Mohamadreza

    2013-09-01

    In this paper, the static response and pull-in instability of nanotweezers fabricated from carbon nanotubes (CNT) are theoretically investigated considering the effects of the Coulomb electrostatic and van der Waals molecular attractions. For this purpose, a nanoscale continuum model is employed to obtain the nonlinear constitutive equation of this nano-device. The van der Waals attraction is computed from the simplified Lennard-Jones potential. In order to solve the nonlinear constitutive equation of the nanotweezers, three different approaches, e.g. developing a lumped parameter model, applying the analytical modified Adomian decomposition (MAD) and using a commercial numerical integration routine, are employed. The obtained results are in good agreement with experimental measurements as reported in the literature. As a case study, we have investigated a freestanding nanotweezer and have determined the detachment length and minimum initial gap. Furthermore, range of dominancy of the molecular attraction has been discussed.

  9. Massless Dirac Fermions in ZrTe2Semimetal Grown on InAs(111) by van der Waals Epitaxy.

    Science.gov (United States)

    Tsipas, Polychronis; Tsoutsou, Dimitra; Fragkos, Sotirios; Sant, Roberto; Alvarez, Carlos; Okuno, Hanako; Renaud, Gilles; Alcotte, Reynald; Baron, Thierry; Dimoulas, Athanasios

    2018-01-17

    Single and few layers of the two-dimensional (2D) semimetal ZrTe 2 are grown by molecular beam epitaxy on InAs(111)/Si(111) substrates. Excellent rotational commensurability, van der Waals gap at the interface and moiré pattern are observed indicating good registry between the ZrTe 2 epilayer and the substrate through weak van der Waals forces. The electronic band structure imaged by angle resolved photoelectron spectroscopy shows that valence and conduction bands cross at the Fermi level exhibiting abrupt linear dispersions. The latter indicates massless Dirac Fermions which are maintained down to the 2D limit suggesting that single-layer ZrTe 2 could be considered as the electronic analogue of graphene.

  10. 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.

  11. 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.

  12. Revealing the Buried Metal-Organic Interface: Restructuring of the First Layer by van der Waals Forces.

    Science.gov (United States)

    Wagner, Margareta; Berkebile, Stephen; Netzer, Falko P; Ramsey, Michael G

    2015-12-22

    With the use of molecular manipulation in a cryogenic scanning tunneling microscope, the structure and rearrangement of sexiphenyl molecules at the buried interface of the organic film with the Cu(110) substrate surface have been revealed. It is shown that a reconstruction of the first monolayer of flat lying molecules occurs due to the van der Waals pressure from subsequent layers. In this rearrangement, additional sexiphenyl molecules are forced into the established complete monolayer and adopt an edge-on configuration. Incorporation of second layer molecules into the first layer is also demonstrated by purposely pushing sexiphenyl molecules with the STM tip. The results indicate that even chemisorbed organic layers at interfaces can be significantly influenced by external stress from van der Waals forces of subsequent layers.

  13. The role of directed van der Waals bonded interactions in the determination of the structures of molecular arsenate solids

    Science.gov (United States)

    Gibbs, G. V.; Wallace, A. F.; Cox, D. F.; Dove, P. M.; Downs, R. T.; Ross, N. L.; Rosso, K. M.

    2008-12-01

    On the basis of his famous electrostatic theorem, Feynman (1939) showed that it is not the fluctuating dipole- dipole interactions among neighboring molecules that lead to van der Waals forces, but rather it is the net attraction of the nuclei for the distorted electron density, ED, accumulated between the nuclei of bonded atoms that accounts for the van der Waals R-7 forces. Bader and his coworkers (1990) have since concluded that the distortions in the internuclear region arise by dint of the formation of local maxima and minima of the Laplacian distribution, L(r) = ▽2ρ(r), with the formation of van der Waals bond paths associated with the maxima and minima. The maxima are ascribed to Lewis base domains where the ED is locally charge concentrated, CC, whereas the minima are ascribed to Lewis acid domains where the ED is locally charge depleted, CD. For the As2O3 molecular crystals arsenolite, claudetite I and claudetite II, AsO2 and the As- metalloid, arsenolamprite, the ED of the constituent molecules were found to adopt a configuration where the Lewis acid and base domains of molecules are aligned and connected by As-O, O-O and As-As van der Waals intermolecular bond paths. Despite the relative weakness of the van der Waals bonded interactions relative to the intramolecular As-O bonded interactions, the interactions are concluded to serve as mainstays for the individual molecules in each of the molecular solids. Intermolecular As-O bond paths between the bonded atoms connect Lewis base CC and Lewis acid CD domains whereas the O-O and As-As paths connect Lewis base-pair CC-CC domains and Lewis acid pair CD-CD domains, respectively, give rise to sets of directed van der Waals bond paths. The alignment of the bond paths, like any other bond path, results in the periodic structures adopted by the molecules in the arsenates. The cubic structure adopted by arsenolite polymorph can be understood in terms of sets of As-O and O-O directed bond paths that radiate from

  14. The physics behind Van der Burgh's empirical equation, providing a new predictive equation for salinity intrusion in estuaries

    Science.gov (United States)

    Zhang, Zhilin; Savenije, Hubert H. G.

    2017-07-01

    The practical value of the surprisingly simple Van der Burgh equation in predicting saline water intrusion in alluvial estuaries is well documented, but the physical foundation of the equation is still weak. In this paper we provide a connection between the empirical equation and the theoretical literature, leading to a theoretical range of Van der Burgh's coefficient of 1/2 hydraulic parameters that can vary along the estuary axis, including mixing due to tide-driven residual circulation. This type of mixing is relevant in the wider part of alluvial estuaries where preferential ebb and flood channels appear. Subsequently, this dispersion equation is combined with the salt balance equation to obtain a new predictive analytical equation for the longitudinal salinity distribution. Finally, the new equation was tested and applied to a large database of observations in alluvial estuaries, whereby the calibrated K values appeared to correspond well to the theoretical range.

  15. DIE DIALEKTIEK IN DIE WAARDES VAN DIE 1996 GRONDWET 1 ...

    African Journals Online (AJOL)

    Administrator

    Steytler A Charter for Social Justice: a Contribution to the South African Bill of Rights Debate (1992). 17-18. 5 Dit geld ... As die norma nie. 'n hoek van negentig grade maak nie, is dit hoogs onwaarskynlik dat die mure van die spreekwoordelike bouwerk van 'n nuwe grondwetlike bedeling reghoekig opgetrek sal word.

  16. Development of Polarizable Models for Molecular Mechanical Calculations IV: van der Waals parameterization

    Science.gov (United States)

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Cai, Qin; Hsieh, MengJuei; Luo, Ray; Duan, Yong

    2012-01-01

    In the previous publications of this series, we presented a set of Thole induced dipole interaction models using four types of screening functions. In this work, we document our effort to refine the van der Waals parameters for the Thole polarizable models. Following the philosophy of AMBER force field development, the van der Waals (vdW) parameters were tuned for the Thole model with linear screening function to reproduce both the ab initio interaction energies and the experimental densities of pure liquids. An in-house genetic algorithm was applied to maximize the fitness of “chromosomes” which is a function of the root-mean-square errors (RMSE) of interaction energy and liquid density. To efficiently explore the vdW parameter space, a novel approach was developed to estimate the liquid densities for a given vdW parameter set using the mean residue-residue interaction energies through interpolation/extrapolation. This approach allowed the costly molecular dynamics simulations be performed at the end of each optimization cycle only and eliminated the simulations during the cycle. Test results show notable improvements over the original AMBER FF99 vdW parameter set as indicated by the reduction in errors of the calculated pure liquid density (d), heat of vaporization (Hvap) and hydration energy. The average percent error (APE) of the densities of 59 pure liquids was reduced from 5.33% to 2.97%; the RMSE of Hvap was reduced from 1.98 kcal/mol to 1.38 kcal/mol; the RMSE of solvation free energies of 15 compounds was reduced from 1.56 kcal/mol to 1.38 kcal/mol. For the interaction energies of 1639 dimers, the overall performance of the optimized vdW set is slightly better than the original FF99 vdW set (RMSE of 1.56 versus 1.63 kcal/mol). The optimized vdW parameter set was also evaluated for the exponential screening function used in the Amoeba force field to assess its applicability for different types of screening functions. Encouragingly, comparable

  17. 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

  18. Analysis of the quasiperiodic response of a generalized van der Pol nonlinear system in the resonance zone

    Czech Academy of Sciences Publication Activity Database

    Náprstek, Jiří; Fischer, Cyril

    -, - (2018), , , --- ISSN 0045-7949 R&D Projects: GA ČR(CZ) GA15-01035S Institutional support: RVO:68378297 Keywords : nonlinear dynamics * generalized van der Pol system * quasiperiodic response * synchronization effects * stability of auto-oscillation Subject RIV: JM - Building Engineering OBOR OECD: Mechanical engineering Impact factor: 2.847, year: 2016 http://www.sciencedirect.com/science/article/pii/S004579491730278X

  19. 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.

  20. 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.

  1. On the Existence of Limit Cycles and Relaxation Oscillations in a 3D van der Pol-like Memristor Oscillator

    Science.gov (United States)

    Messias, Marcelo; Maciel, Anderson L.

    2017-06-01

    We study a van der Pol-like memristor oscillator, obtained by substituting a Chua’s diode with an active controlled memristor in a van der Pol oscillator with Chua’s diode. The mathematical model for the studied circuit is given by a three-dimensional piecewise linear system of ordinary differential equations, depending on five parameters. We show that this system has a line of equilibria given by the z-axis and the phase space ℝ3 is foliated by invariant planes transverse to this line, which implies that the dynamics is essentially two-dimensional. We also show that in each of these invariant planes may occur limit cycles and relaxation oscillations (that is, nonsinusoidal repetitive (periodic) solutions), depending on the parameter values. Hence, the oscillator studied here, constructed with a memristor, is also a relaxation oscillator, as the original van der Pol oscillator, although with a main difference: in the case of the memristor oscillator, an infinity of oscillations are produced, one in each invariant plane, depending on the initial condition considered. We also give conditions for the nonexistence of oscillations, depending on the position of the invariant planes in the phase space.

  2. Effects of van der Waals Force and Thermal Stresses on Pull-in Instability of Clamped Rectangular Microplates

    Science.gov (United States)

    Batra, Romesh C.; Porfiri, Maurizio; Spinello, Davide

    2008-01-01

    We study the influence of von Kármán nonlinearity, van der Waals force, and thermal stresses on pull-in instability and small vibrations of electrostatically actuated microplates. We use the Galerkin method to develop a tractable reduced-order model for electrostatically actuated clamped rectangular microplates in the presence of van der Waals forces and thermal stresses. More specifically, we reduce the governing two-dimensional nonlinear transient boundary-value problem to a single nonlinear ordinary differential equation. For the static problem, the pull-in voltage and the pull-in displacement are determined by solving a pair of nonlinear algebraic equations. The fundamental vibration frequency corresponding to a deflected configuration of the microplate is determined by solving a linear algebraic equation. The proposed reduced-order model allows for accurately estimating the combined effects of van der Waals force and thermal stresses on the pull-in voltage and the pull-in deflection profile with an extremely limited computational effort. PMID:27879752

  3. Dynamic reconfiguration of van der Waals gaps within GeTe-Sb2Te3based superlattices.

    Science.gov (United States)

    Momand, Jamo; Wang, Ruining; Boschker, Jos E; Verheijen, Marcel A; Calarco, Raffaella; Kooi, Bart J

    2017-06-29

    Phase-change materials based on GeSbTe show unique switchable optoelectronic properties and are an important contender for next-generation non-volatile memories. Moreover, they recently received considerable scientific interest, because it is found that a vacancy ordering process is responsible for both an electronic metal-insulator transition and a structural cubic-to-trigonal transition. GeTe-Sb 2 Te 3 based superlattices, or specifically their interfaces, provide an interesting platform for the study of GeSbTe alloys. In this work such superlattices have been grown with molecular beam epitaxy and they have been characterized extensively with transmission electron microscopy and X-ray diffraction. It is shown that the van der Waals gaps in these superlattices, which result from vacancy ordering, are mobile and reconfigure through the film using bi-layer defects and Ge diffusion upon annealing. Moreover, it is shown that for an average composition that is close to GeSb 2 Te 4 a large portion of 9-layered van der Waals systems is formed, suggesting that still a substantial amount of random vacancies must be present within the trigonal GeSbTe layers. Overall these results illuminate the structural organization of van der Waals gaps commonly encountered in GeSbTe alloys, which are intimately related to their electronic properties and the metal-insulator transition.

  4. Strong Proximity Josephson Coupling in Vertically Stacked NbSe2-Graphene-NbSe2van der Waals Junctions.

    Science.gov (United States)

    Kim, Minsoo; Park, Geon-Hyoung; Lee, Jongyun; Lee, Jae Hyeong; Park, Jinho; Lee, Hyunwoo; Lee, Gil-Ho; Lee, Hu-Jong

    2017-10-11

    A layered two-dimensional superconducting material 2H-NbSe 2 is used to build a van der Waals heterostructure, where a proximity-coupled superconducting order can be induced in the interfacing materials. Vertically stacked NbSe 2 -graphene-NbSe 2 is fabricated using van der Waals interlayer coupling, producing defect-free contacts with a high interfacial transparency. The atomically thin graphene layer allows the formation of a highly coherent proximity Josephson coupling between the two NbSe 2 flakes. The temperature dependence of the junction critical current (I c ) reveals short and ballistic Josephson coupling characteristics that agree with theoretical prediction. The strong Josephson coupling is confirmed by a large junction critical current density of 1.6 × 10 4 A/cm 2 , multiple Andreev reflections in the subgap structure of the differential conductance, and a magnetic-field modulation of I c . This is the first demonstration of strongly proximity-coupled Josephson junctions with extremely clean interfaces in a dry-transfer-stacked van der Waals heterostructure.

  5. Ab initio studies of coherent spin transport in Fe-hBN/graphene van der Waals multilayers.

    Science.gov (United States)

    Ukpong, Aniekan Magnus

    2017-07-19

    This paper presents the results of ab initio studies of the electronic spin inversion and filtering in a ferromagnetic multilayer heterostructure. Spin-polarized electronic structure calculations are performed based on van der Waals density functional theory to give unique insights in to the generation, manipulation and transport of coherent spin conductance. By using an exact theory of the self-consistent ground state of the Fe-hBN/graphene multilayer as a model of the magnetic tunnel junction, hidden asymmetries are unraveled in the spin-resolved charge densities. It is shown that the injection of spin into the graphene/boron nitride tunnel layer from a ferromagnetic contact gives rise to coherent spin current. The projected Fermi surfaces of the up and down spin channels are analyzed to reveal Fermi arc topologies and spin anisotropies. It is also demonstrated that the coherent transport of pure spin-down current in the topological Weyl semimetal phase is robust. The implications of the results on out-of-plane transport of spin polarized conductance in van der Waals multilayer spintronic devices is discussed. The insights derived from this study are expected to open up prospects for further exploration of van der Waals magnetic multilayer heterostructures as a versatile platform for developing materials for Weyltronic applications.

  6. Direct observation of interlayer hybridization and Dirac relativistic carriers in graphene/MoS₂ van der Waals heterostructures.

    Science.gov (United States)

    Diaz, Horacio Coy; Avila, José; Chen, Chaoyu; Addou, Rafik; Asensio, Maria C; Batzill, Matthias

    2015-02-11

    Artificial heterostructures assembled from van der Waals materials promise to combine materials without the traditional restrictions in heterostructure-growth such as lattice matching conditions and atom interdiffusion. Simple stacking of van der Waals materials with diverse properties would thus enable the fabrication of novel materials or device structures with atomically precise interfaces. Because covalent bonding in these layered materials is limited to molecular planes and the interaction between planes are very weak, only small changes in the electronic structure are expected by stacking these materials on top of each other. Here we prepare interfaces between CVD-grown graphene and MoS2 and report the direct measurement of the electronic structure of such a van der Waals heterostructure by angle-resolved photoemission spectroscopy. While the Dirac cone of graphene remains intact and no significant charge transfer doping is detected, we observe formation of band gaps in the π-band of graphene, away from the Fermi-level, due to hybridization with states from the MoS2 substrate.

  7. The Relative Nature of Perception: A Response to Cañal-Bruland and van der Kamp (2015

    Directory of Open Access Journals (Sweden)

    Sally A. Linkenauger

    2015-09-01

    Full Text Available Cañal-Bruland and van der Kamp present an argument about the incommensurate relationship between affordance perception and spatial perception in a criticism of Proffitt and Linkenauger’s phenotypic approach to perception. Many of their criticisms are based on a difference in the interpretation of the core ideas underlying the phenotypic approach. The most important of these differences in interpretations concern fundamental assumptions about the nature of the perceptions of size and distance themselves. Extent perception must be relative to the organism; therefore, there can be no veridical perception of space. Also, we argue in the phenotypic approach that space perception is an emergent property of affordance perception; they are not different types of perceptions as Cañal-Bruland and van der Kamp presume. Third, affordance perception need not be perfectly accurate, just good enough. Additionally, affordance perception need not be dichotomous; this presumption likely originates in the methodology typically employed to study affordance perception. Finally, I agree with Cañal-Bruland and van der Kamp that joint research efforts will clarify and improve our understanding of these issues.

  8. Novel electronic properties of 2D MoS2/TiO2 van der Waals heterostructure

    Science.gov (United States)

    Li, Yanhua; Cai, Congzhong; Sun, Baoguang; Chen, Jianjun

    2017-10-01

    Two different exchange-correlation functionals with van der Waals correction are employed to investigate the electronic properties of 2D {{MoS}}2/{{TiO}}2 heterostructure with a special configuration of Moiré pattern. It is found that, for both PBE and HSE06 functional, the new van der Waals heterostructure that consists of monolayer {{MoS}}2 and 2D lepidocrocite-type {{TiO}}2 exhibits a type-II band alignment between the {{MoS}}2 and {{TiO}}2 layers, and the electronic structures of monolayer {{MoS}}2 and 2D {{TiO}}2 are well retained in their respective layers due to a weak interlaminar coupling, which indicates that the new heterostructure may have potential applications in many fields such as photocatalysis, photoelectric devices, solar cells, etc. Furthermore, a novel design scheme based on the new 2D {{MoS}}2/{{TiO}}2 van der Waals heterostructure is proposed for a solar cell, and the corresponding power conversion efficiency is estimated to be about 8%.

  9. Subharmonic Resonance of Van Der Pol Oscillator with Fractional-Order Derivative

    Directory of Open Access Journals (Sweden)

    Yongjun Shen

    2014-01-01

    Full Text Available The subharmonic resonance of van der Pol (VDP oscillator with fractional-order derivative is studied by the averaging method. At first, the first-order approximate solutions are obtained by the averaging method. Then the definitions of equivalent linear damping coefficient (ELDC and equivalent linear stiffness coefficient (ELSC for subharmonic resonance are established, and the effects of the fractional-order parameters on the ELDC, the ELSC, and the dynamical characteristics of system are also analysed. Moreover, the amplitude-frequency equation and phase-frequency equation of steady-state solution for subharmonic resonance are established. The corresponding stability condition is presented based on Lyapunov theory, and the existence condition for subharmonic resonance (ECSR is also obtained. At last, the comparisons of the fractional-order and the traditional integer-order VDP oscillator are fulfilled by the numerical simulation. The effects of the parameters in fractional-order derivative on the steady-state amplitude, the amplitude-frequency curves, and the system stability are also studied.

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

    Science.gov (United States)

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

    2012-10-24

    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 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 DFT based methods, giving good agreement with experiments. We also calculated perpendicular vibrational energies for noble gases on the metal surfaces using vdW-DF 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 two-dimensional potential energy surface shows that the high-coordination sites are local maxima on the two-dimensional potential energy surface and therefore unlikely to be observed in experiments; this 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.

  11. Influence of Van Der Waals Force on Static Behavior of Nano/micromirrors Under Capillary Force

    Science.gov (United States)

    Moeenfard, Hamid; Darvishian, Ali; Zohoor, Hassan; Ahmadian, Mohammad Taghi

    2012-07-01

    In the current paper, the effect of van der Waals (vdW) force on the static behavior and pull-in characteristics of nano/micromirrors under capillary force is investigated. At first, the dimensionless equation governing the static behavior of nano/micromirrors is obtained. The dependence of the critical tilting angle on the physical and geometrical parameters of the nano/micromirror and its supporting torsional beams is investigated. It is found that the existence of vdW force can considerably reduce the stability limits of the nano/micromirror. It is also found that rotation angle of the mirror due to capillary force highly depends on the vdW force applied to the mirror. Finally, analytical tool Homotopy Perturbation Method (HPM) is utilized for prediction of the nano/micromirror behavior under combined capillary and vdW force. It is observed that a sixth order perturbation approximation accurately predicts the rotation angle and stability limits of the mirror. The results of this paper can be used for successful fabrication of nano/micromirrors using wet etching release process where capillary force plays a major role in the system.

  12. Effect of surface roughness on van der Waals and Casimir-Polder/Casimir attraction energies

    Science.gov (United States)

    Makeev, Maxim A.

    2017-09-01

    A theoretical model is devised to assess effects of surface roughness on dispersion interactions between macroscopic bodies, bounded by self-affine fractal surfaces and separated by a vacuum gap. The rough-surface profiles are described statistically by the saturation values of surface width and the correlation lengths; i.e., in terms of experimentally measurable quantities. The model devised takes into account the separation distance-dependent nature of dispersive interactions. The case of non-retarded van der Waals interactions, known to operate at smaller separation distances between the bodies, and that of retarded attractions, operative at larger separation length-scales, are treated separately in this work. Analytical formulae for the roughness corrections are deduced for the two aforementioned types of attractions. The model is employed to compute roughness corrections to interactions between an extended body, bounded by a self-affine surface, and: a) a point-like adherent; and b) a planar half-space. Furthermore, the roughness-induced corrections to dispersive interaction energies between half-spaces, both bounded by self-affine surfaces, are obtained under assumption that the corresponding surface profiles are not correlated. The predictions of the model are compared with some previously reported theoretical studies and available experimental data on the theme of dispersive adhesion between macroscopic bodies.

  13. 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.

  14. 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.

  15. 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.

  16. THE OVARIAN POLYTENE CHROMOSOME OF THE MOSQUITO COMPLEX SPECIES Anopheles barbirostris VAN DER WULP

    Directory of Open Access Journals (Sweden)

    Supratman Sukowati

    2012-09-01

    Full Text Available Malaria masih merupakan masalah kesehatan masyarakat di Indonesia. Salah satu upaya pemberantasan penyakit tersebut adalah dengan cara pengendalian vektornya. Sebagai dasar untuk menentukan strategi pengendalian vektor secara tepat guna adalah dengan pemahaman tentang spesies dan bioekologi serta habitatnya secara rinci. Untuk mengetahui adanya spesies sibling Anopheles barbirostris di Indonesia, telah dilakukan penelitian spesies sibling dengan teknik kromosom mitotik. Penelitian dilakukan di 5 daerah yaitu: (1 Ambarawa, Jawa Tengah, (2 Tara-Tara, Sulawesi Utara, (3 Boru-Boru, (4 Konga dan (5 Singaraja, tiga yang terakhir di Flores, Nusa Tenggara Timur. Analisis kromosom ovarium An. barbirostris Van der Wulp dilakukan dari ovarium nurse cell yang ditangkap dari 5 populasi alam yang berbeda daerah geografinya di Indonesia. Foto peta baku kromosom politen An. barbirostris telah dihasilkan dan didiskripsi dalam makalah. Spesimen-spesimen populasi tersebut menunjukan kariotipe kromosom mitotik yang serupa (2n=6 yang tersusun dari dua pasang autosom dan satu kromosom kelamin (X. Foto peta kromosom politen An. barbirostris yang berasal ovarian nurse cell telah dapat dihasilkan dan diidentifikasi sehingga dapat digunakan sebagai acuan untuk mempelajari adanya polimorfisme dan atau spesies komplek takson tersebut. Analisis pola penggelangan kromosom politen An. barbirostris dari 5 populasi alam dengan daerah geografi berbeda, tidak ditemukan perbedaan pola kromosom, semua sampel menunjukkan pola penggelangan yang homosekuensial. Foto peta kromosom politen baku An. barbirostris dapat digunakan sebagai acuan untuk mempelajari adanya spesies sibling takson tersebut.

  17. Interface thermal conductance of van der Waals monolayers on amorphous substrates

    Science.gov (United States)

    Correa, Gabriela C.; Foss, Cameron J.; Aksamija, Zlatan

    2017-03-01

    Heterostructures based on atomic monolayers are emerging as leading materials for future energy efficient and multifunctional electronics. Due to the single atom thickness of monolayers, their properties are strongly affected by interactions with the external environment. We develop a model for interface thermal conductance (ITC) in an atomic monolayer van der Waals bonded to a disordered substrate. Graphene on SiO2 is initially used in our model and contrasted against available experimental data; the model is then applied to monolayer molybdenum disulfide (MoS2) on SiO2 substrate. Our findings show the dominant carrier of heat in both graphene and MoS2 in the cross-plane direction is the flexural (ZA) phonon mode, owing to the large overlap between graphene ZA and substrate vibrational density of states. The rate of phonon transfer across the interface depends quadratically on the substrate coupling constant K a , but this interaction also causes a lifting of the lowest flexural phonon modes. As a result, ITC depends roughly linearly on the strength of the coupling between a monolayer and its substrate. We conclude that, in both graphene and MoS2 on SiO2, substrate adhesion plays a strong role in determining ITC, requiring further study of substrate coupling in TMDCs.

  18. Tuning ultrafast electron thermalization pathways in a van der Waals heterostructure

    Science.gov (United States)

    Ma, Qiong; Andersen, Trond I.; Nair, Nityan L.; Gabor, Nathaniel M.; Massicotte, Mathieu; Lui, Chun Hung; Young, Andrea F.; Fang, Wenjing; Watanabe, Kenji; Taniguchi, Takashi; Kong, Jing; Gedik, Nuh; Koppens, Frank H. L.; Jarillo-Herrero, Pablo

    2016-05-01

    Ultrafast electron thermalization--the process leading to carrier multiplication via impact ionization, and hot-carrier luminescence--occurs when optically excited electrons in a material undergo rapid electron-electron scattering to redistribute excess energy and reach electronic thermal equilibrium. Owing to extremely short time and length scales, the measurement and manipulation of electron thermalization in nanoscale devices remains challenging even with the most advanced ultrafast laser techniques. Here, we overcome this challenge by leveraging the atomic thinness of two-dimensional van der Waals (vdW) materials to introduce a highly tunable electron transfer pathway that directly competes with electron thermalization. We realize this scheme in a graphene-boron nitride-graphene (G-BN-G) vdW heterostructure, through which optically excited carriers are transported from one graphene layer to the other. By applying an interlayer bias voltage or varying the excitation photon energy, interlayer carrier transport can be controlled to occur faster or slower than the intralayer scattering events, thus effectively tuning the electron thermalization pathways in graphene. Our findings, which demonstrate a means to probe and directly modulate electron energy transport in nanoscale materials, represent a step towards designing and implementing optoelectronic and energy-harvesting devices with tailored microscopic properties.

  19. Nucleotide insertion initiated by van der Waals interaction during polymerase beta DNA replication

    CERN Document Server

    Arulsamy, Andrew Das

    2011-01-01

    Immortality will remain a fantasy for as long as aging is determined by the erroneous biochemical reactions during a particular DNA replication. The replication and base excision repair mechanism, associated to eukaryotic DNA polymerase-beta enzyme are central to maintaining a healthy cell. Here, we give a series of unambiguous theoretical analyses and prove that the exclusive biochemical reaction involved in a single nucleotide insertion into the DNA primer can be efficiently tracked using the renormalized van der Waals interaction of the stronger type, and the Hermansson blue-shifting hydrogen bond effect. We found that there are two biochemical steps involved to complete the insertion of a single dCTP into the 3' end of a DNA primer. First, the O3' (from a DNA primer) initiates the nucleophilic attack on P_alpha?(from an incoming dCTP), in response, O3_alpha (bonded to P_alpha) retaliates by interacting with H' (bonded to O3'). These interactions are shown to be strongly interdependent and require the form...

  20. Approximate scheme for calculating van der Waals interactions between finite cylindrical volume elements.

    Science.gov (United States)

    Jaiswal, Ravi P; Beaudoin, Stephen P

    2012-06-05

    A successful approach to calculating van der Waals (vdW) forces between irregular bodies is to divide the bodies into small cylindrical volume elements and integrate the vdW interactions between opposing elements. In this context it has been common to use Hamaker's expression for parallel plates to approximate the vdW interactions between the opposing elements. This present study shows that Hamaker's vdW expression for parallel plates does not accurately describe the vdW interactions for co-axial cylinders having a ratio of cylinder radius to separation distance (R/D) of 10 or less. This restricts the systems that can be simulated using this technique and explicitly excludes consideration of topographical or compositional variations at the nanoscale for surfaces that are in contact or within a few nm of contact. To address this limitation, approximate analytical expressions for nonretarded vdW forces between finite cylinders in different orientations are derived and are shown to produce a high level of agreement with forces calculated using full numerical solutions of the corresponding Hamaker's equations. The expressions developed here allow accurate calculation of vdW forces in systems where particles are in contact or within a few nm of contact with surfaces and the particles and/or surfaces have heterogeneous nanoscale morphology or composition. These calculations can be performed at comparatively low computational cost compared to the full numerical solution of Hamaker's equations.

  1. Enthalpy, Geometric Volume and Logarithmic correction to Entropy for Van-der-Waals Black Hole

    CERN Document Server

    Pradhan, Parthapratim

    2016-01-01

    If the negative cosmological constant is treated as a dynamical pressure and if the volume be its thermodynamically conjugate variable then the gravitational mass can be expressed as the total gravitational enthalpy rather than the energy. Under these circumstances, a new phenomena emerges in the context of extended phase space thermodynamics. We \\emph{examine} here these features for recently discovered Van-der-Waal (VDW) black hole (BH) \\cite{mann15} which is analogous to the VDW fluid. We show that the thermodynamic volume is \\emph{greater} than the naive geometric volume. We also show that the \\emph{Smarr-Gibbs-Duhem} relation is satisfied for this BH. Furthermore, by computing the thermal specific heat we find the local thermodynamic stability criterion for this BH. It has been observed that the BH does \\emph{not} possess any kind of second order phase transition. This is an interesting feature of VDW BH by its own right. Moreover, we also derive \\emph{Cosmic-Censorship-Inequality} for this class of BH. ...

  2. Infrared Spectroscopy of the H2/HD/D2-O2 Van Der Waals Complexes

    Science.gov (United States)

    Raston, Paul; Bunn, Hayley

    2016-06-01

    Hydrogen is the most abundant element in the universe and oxygen is the third, so understanding the interaction between the two in their different forms is important to understanding astrochemical processes. The interaction between H2 and O2 has been explored in low energy scattering experiments and by far infrared synchrotron spectroscopy of the van der Waals complex. The far infrared spectra suggest a parallel stacked average structure with seven bound rotationally excited states. Here, we present the far infrared spectrum of HD/D2-O2 and the mid infrared spectrum of H2-O2 at 80 K, recorded at the infrared beamline facility of the Australian Synchrotron. We observed 'sharp' peaks in the mid infrared region, corresponding to the end over end rotation of H2-O2, that are comparatively noisier than analogous peaks in the far infrared where the synchrotron light is brightest. The larger reduced mass of HD and D2 compared to H2 is expected to result in more rotational bound states and narrower bands. The latest results in our ongoing efforts to explore this system will be presented. Y. Kalugina, et al., Phys. Chem. Chem. Phys. 14, 16458 (2012) S. Chefdeville et al. Science 341, 1094 (2013) H. Bunn et al. ApJ 799, 65 (2015)

  3. Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

    Science.gov (United States)

    Zhong, Ding; Seyler, Kyle L.; Linpeng, Xiayu; Cheng, Ran; Sivadas, Nikhil; Huang, Bevin; Schmidgall, Emma; Taniguchi, Takashi; Watanabe, Kenji; McGuire, Michael A.; Yao, Wang; Xiao, Di; Fu, Kai-Mei C.; Xu, Xiaodong

    2017-01-01

    The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI3 and a monolayer of WSe2. We observe unprecedented control of the spin and valley pseudospin in WSe2, where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe2 valley splitting and polarization via flipping of the CrI3 magnetization. The WSe2 photoluminescence intensity strongly depends on the relative alignment between photoexcited spins in WSe2 and the CrI3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure. PMID:28580423

  4. Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.

    Science.gov (United States)

    Zheng, Qijing; Saidi, Wissam A; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V; Petek, Hrvoje; Zhao, Jin

    2017-10-11

    The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to new device concepts and emerging technologies in light-electricity transduction where the efficient charge separation is a key factor. Contrary to general expectation, efficient electron-hole separation can occur in vertically stacked transition-metal dichalcogenide heterostructure bilayers through ultrafast charge transfer between the neighboring layers despite their weak vdW bonding. In this report, we show by ab initio nonadiabatic molecular dynamics calculations, that instead of direct tunneling, the ultrafast interlayer hole transfer is strongly promoted by an adiabatic mechanism through phonon excitation occurring on 20 fs, which is in good agreement with the experiment. The atomic level picture of the phonon-assisted ultrafast mechanism revealed in our study is valuable both for the fundamental understanding of ultrafast charge carrier dynamics at vdW heterointerfaces as well as for the design of novel quasi-2D devices for optoelectronic and photovoltaic applications.

  5. Controlled Electrochemical Intercalation of Graphene/h-BN van der Waals Heterostructures

    Science.gov (United States)

    Zhao, S. Y. Frank; Elbaz, Giselle A.; Bediako, D. Kwabena; Yu, Cyndia; Efetov, Dmitri K.; Guo, Yinsheng; Ravichandran, Jayakanth; Min, Kyung-Ah; Hong, Suklyun; Taniguchi, Takashi; Watanabe, Kenji; Brus, Louis E.; Roy, Xavier; Kim, Philip

    2018-01-01

    Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW) heterostructures built by sandwiching graphene between hexagonal boron nitride (h-BN). We demonstrate that encapsulating graphene with h-BN eliminates parasitic surface side reactions while simultaneously creating a new hetero-interface that permits intercalation between the atomically thin layers. To monitor the electrochemical process, we employ the Hall effect to precisely monitor the intercalation reaction. We also simultaneously probe the spectroscopic and electrical transport properties of the resulting intercalation compounds at different stages of intercalation. We achieve the highest carrier density $> 5 \\times 10^{13} cm^{-2}$ with mobility $> 10^3 cm^2/(Vs)$ in the most heavily intercalated samples, where Shubnikov-de Haas quantum oscillations are observed at low temperatures. These results set the stage for further studies that employ intercalation in modifying properties of vdW heterostructures.

  6. Versatile Large-Area Custom-Feature van der Waals Epitaxy of Topological Insulators.

    Science.gov (United States)

    Trivedi, Tanuj; Roy, Anupam; Movva, Hema C P; Walker, Emily S; Bank, Seth R; Neikirk, Dean P; Banerjee, Sanjay K

    2017-07-25

    As the focus of applied research in topological insulators (TI) evolves, the need to synthesize large-area TI films for practical device applications takes center stage. However, constructing scalable and adaptable processes for high-quality TI compounds remains a challenge. To this end, a versatile van der Waals epitaxy (vdWE) process for custom-feature bismuth telluro-sulfide TI growth and fabrication is presented, achieved through selective-area fluorination and modification of surface free-energy on mica. The TI features grow epitaxially in large single-crystal trigonal domains, exhibiting armchair or zigzag crystalline edges highly oriented with the underlying mica lattice and only two preferred domain orientations mirrored at 180°. As-grown feature thickness dependence on lateral dimensions and denuded zones at boundaries are observed, as explained by a semiempirical two-species surface migration model with robust estimates of growth parameters and elucidating the role of selective-area surface modification. Topological surface states contribute up to 60% of device conductance at room temperature, indicating excellent electronic quality. High-yield microfabrication and the adaptable vdWE growth mechanism with readily alterable precursor and substrate combinations lend the process versatility to realize crystalline TI synthesis in arbitrary shapes and arrays suitable for facile integration with processes ranging from rapid prototyping to scalable manufacturing.

  7. Single-Crystal Graphene-Directed van der Waals Epitaxial Resistive Switching.

    Science.gov (United States)

    Sun, Xin; Lu, Zonghuan; Chen, Zhizhong; Wang, Yiping; Shi, Jian; Washington, Morris; Lu, Toh-Ming

    2018-02-21

    Graphene has been broadcasted as a promising choice of electrode and substrate for flexible electronics. To be truly useful in this regime, graphene has to prove its capability in ordering the growth of overlayers at an atomic scale, commonly known as epitaxy. Meanwhile, graphene as a diffusion barrier against atoms and ions has been shown in some metal-graphene-dielectric configurations for integrated circuits. Guided by these two points, this work explores a new direction of using graphene as a bifunctional material in an electrochemical metallization memory, where graphene is shown to (i) order the growth of a low-ionicity semiconductor ZnS single-crystalline film and (ii) regulate the ion migration in the resistive switching device made of Cu/ZnS/graphene/Cu structures. The ZnS film is confirmed to be van der Waals epitaxially grown on single-crystal graphene with X-ray structural analysis and Raman spectroscopy. Charge transport studies with controlled kinetic parameters reveal superior ion regulating characteristic of graphene in this ZnS-based resistive switching device. The demonstration of the first graphene-directed epitaxial wide band gap semiconductor resistive switching suggests a possible and promising route toward flexible memristors.

  8. Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions

    Science.gov (United States)

    Kim, Hahn; Van Dung Doan; Cho, Woo Jong; Madhav, Miriyala Vijay; Kim, Kwang S.

    2014-01-01

    Although group (IV–VII) nonmetallic elements do not favor interacting with anionic species, there are counterexamples including the halogen bond. Such binding is known to be related to the charge deficiency because of the adjacent atom's electron withdrawing effect, which creates σ/π-holes at the bond-ends. However, a completely opposite behavior is exhibited by N2 and O2, which have electrostatically positive/negative character around cylindrical-bond-surface/bond-ends. Inspired by this, here we elucidate the unusual features and origin of the anisotropic noncovalent interactions in the ground and excited states of the 2nd and 3rd row elements belonging to groups IV–VII. The anisotropy in charge distributions and van der Waals radii of atoms in such molecular systems are scrutinized. This provides an understanding of their unusual molecular configuration, binding and recognition modes involved in new types of molecular assembling and engineering. This work would lead to the design of intriguing molecular systems exploiting anisotropic noncovalent interactions. PMID:25059645

  9. 3D Mesoporous van der Waals Heterostructures for Trifunctional Energy Electrocatalysis.

    Science.gov (United States)

    Tang, Cheng; Zhong, Ling; Zhang, Bingsen; Wang, Hao-Fan; Zhang, Qiang

    2018-02-01

    The emergence of van der Waals (vdW) heterostructures of 2D materials has opened new avenues for fundamental scientific research and technological applications. However, the current concepts and strategies of material engineering lack feasibilities to comprehensively regulate the as-obtained extrinsic physicochemical characters together with intrinsic properties and activities for optimal performances. A 3D mesoporous vdW heterostructure of graphene and nitrogen-doped MoS 2 via a two-step sequential chemical vapor deposition method is constructed. Such strategy is demonstrated to offer an all-round engineering of 2D materials including the morphology, edge, defect, interface, and electronic structure, thereby leading to robustly modified properties and greatly enhanced electrochemical activities. The hydrogen evolution is substantially accelerated on MoS 2 , while the oxygen reduction and evolution are significantly improved on graphene. This work provides a powerful overall engineering strategy of 2D materials for electrocatalysis, which is also enlightening for other nanomaterials and energy-related applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Collective many-body van der Waals interactions in molecular systems

    Science.gov (United States)

    DiStasio, Robert A.; von Lilienfeld, O. Anatole; Tkatchenko, Alexandre

    2012-01-01

    Van der Waals (vdW) interactions are ubiquitous in molecules and condensed matter, and play a crucial role in determining the structure, stability, and function for a wide variety of systems. The accurate prediction of these interactions from first principles is a substantial challenge because they are inherently quantum mechanical phenomena that arise from correlations between many electrons within a given molecular system. We introduce an efficient method that accurately describes the nonadditive many-body vdW energy contributions arising from interactions that cannot be modeled by an effective pairwise approach, and demonstrate that such contributions can significantly exceed the energy of thermal fluctuations—a critical accuracy threshold highly coveted during molecular simulations—in the prediction of several relevant properties. Cases studied include the binding affinity of ellipticine, a DNA-intercalating anticancer agent, the relative energetics between the A- and B-conformations of DNA, and the thermodynamic stability among competing paracetamol molecular crystal polymorphs. Our findings suggest that inclusion of the many-body vdW energy is essential for achieving chemical accuracy and therefore must be accounted for in molecular simulations. PMID:22923693

  11. Weyl node assisted conductivity switch in interfacial phase-change memory with van der Waals interfaces

    Science.gov (United States)

    Kim, Jinwoong; Kim, Jeongwoo; Song, Young-Sun; Wu, Ruqian; Jhi, Seung-Hoon; Kioussis, Nicholas

    2017-12-01

    The interfacial phase-change memory (iPCM) GeTe/Sb 2Te3 , a promising candidate for the next generation nonvolatile random-access memories, exhibits fascinating topological properties. Depending on the atomic-layer-stacking sequence of the GeTe block, the iPCM can be either in the SET (Ge-Te-Ge-Te) or RESET (Te-Ge-Ge-Te) states, where the former exhibits ferroelectric polarization and electrical conductivity two orders of magnitude larger than that of the RESET state. Yet, its microscopic origin remains elusive. Here, we predict the emergence of a Weyl semimetal phase in the SET state induced by the ferroelectric polarization which breaks the crystal inversion symmetry. We show that the giant conductivity enhancement of the SET phase is due to the appearance of gapless Weyl nodes. The Ge-Te- or Sb-Te-terminated surfaces of Weyl semimetal iPCM exhibit surface states with completely distinctive topology, where the former consists solely of Fermi arcs while the latter consists of both closed Fermi surface and open Fermi arcs. The iPCM with van der Waals interfaces offers an ideal platform for exploiting the exotic Weyl properties as well as for future memory device applications.

  12. Ultrathin Single-Crystalline CdTe Nanosheets Realized via Van der Waals Epitaxy.

    Science.gov (United States)

    Cheng, Ruiqing; Wen, Yao; Yin, Lei; Wang, Fengmei; Wang, Feng; Liu, Kaili; Shifa, Tofik Ahmed; Li, Jie; Jiang, Chao; Wang, Zhenxing; He, Jun

    2017-09-01

    Due to the novel physical properties, high flexibility, and strong compatibility with Si-based electronic techniques, 2D nonlayered structures have become one of the hottest topics. However, the realization of 2D structures from nonlayered crystals is still a critical challenge, which requires breaking the bulk crystal symmetry and guaranteeing the highly anisotropic crystal growth. CdTe owns a typical wurtzite crystal structure, which hinders the 2D anisotropic growth of hexagonal-symmetry CdTe. Here, for the first time, the 2D anisotropic growth of ultrathin nonlayered CdTe as thin as 4.8 nm via an effective van der Waals epitaxy method is demonstrated. The anisotropic ratio exceeds 10 3 . Highly crystalline nanosheets with uniform thickness and large lateral dimensions are obtained. The in situ fabricated ultrathin 2D CdTe photodetector shows ultralow dark current (≈100 fA), as well as high detectivity, stable photoswitching, and fast photoresponse speed (τ rising = 18.4 ms, τ decay = 14.7 ms). Besides, benefitting from its 2D planar geometry, CdTe nanosheet exhibits high compatibility with flexible substrates and traditional microfabrication techniques, indicating its significant potential in the applications of flexible electronic and optoelectronic devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Interface engineering of CsPbI3-black phosphorus van der Waals heterostructure

    Science.gov (United States)

    Liu, Biao; Long, Mengqiu; Cai, Meng-Qiu; Yang, Junliang

    2018-01-01

    Interface Engineering is an effective route to tune structural and electrical properties in semiconductor heterostructures. Two kinds of typical van der Waals (vdW)-type electrical contacts, i.e., the electrical contacts of the Pb-I interface and Cs-I interface with a black phosphorus (BP) monolayer, respectively, in CsPbI3-BP heterostructures are studied by first-principles calculations. The electronic band structures of both CsPbI3 slabs and the BP monolayer are preserved in the combined vdW CsPbI3-BP heterostructures. The heterostructure of the Pb-I interface contacting with BP demonstrates the type-I band alignment, and the Cs-I interface contacting with the BP heterostructure demonstrates the type-II band alignment. The reason for the energy level shift is the work function difference of CsPbI3 slabs relative to the BP monolayer, which drives electrons and holes to move spontaneously. In addition, the CsPbI3-BP heterostructures show much better optical properties than CsPbI3 slabs. The light absorptions are enhanced in the CsPbI3-BP heterostructures, especially in the infrared region, which would improve the use of infrared light in CsPbI3 perovskite solar cells. This work suggests that such inorganic perovskite-BP heterostructures have significant potential for future optoelectronic applications and can enable broad possibilities with compositional tunability in inorganic perovskites.

  14. Non-additivity of molecule-surface van der Waals potentials from force measurements

    Science.gov (United States)

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G.; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F. Stefan

    2014-01-01

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction. PMID:25424490

  15. 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

    2018-01-15

    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.

  16. 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.

  17. Quantum-Confined Stark Effect in a MoS2Monolayer van der Waals Heterostructure.

    Science.gov (United States)

    Roch, Jonas G; Leisgang, Nadine; Froehlicher, Guillaume; Makk, Peter; Watanabe, Kenji; Taniguchi, Takashi; Schönenberger, Christian; Warburton, Richard J

    2018-02-14

    The optics of dangling-bond-free van der Waals heterostructures containing transition metal dichalcogenides are dominated by excitons. A crucial property of a confined exciton is the quantum confined Stark effect (QCSE). Here, such a heterostructure is used to probe the QCSE by applying a uniform vertical electric field across a molybdenum disulfide (MoS 2 ) monolayer. The photoluminescence emission energies of the neutral and charged excitons shift quadratically with the applied electric field, provided that the electron density remains constant, demonstrating that the exciton can be polarized. Stark shifts corresponding to about half the homogeneous linewidth were achieved. Neutral and charged exciton polarizabilities of (7.8 ± 1.0) × 10 -10 and (6.4 ± 0.9) × 10 -10 D m V -1 at relatively low electron density (∼10 12 cm -2 ) have been extracted, respectively. These values are one order of magnitude lower than the previously reported values but in line with theoretical calculations. The methodology presented here is versatile and can be applied to other semiconducting layered materials.

  18. 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.

  19. Ab initio study of the Br(2P)-HBr van der Waals complex.

    Science.gov (United States)

    Toboła, R; Chałasiński, G; Kłos, J; Szcześniak, M M

    2009-05-14

    This study reports an ab initio characterization of a prereactive van der Waals complex between an open-shell atom Br((2)P) and a closed shell molecule HBr. The three adiabatic potential surfaces 1 (2)A('), 2 (2)A('), and 1 (2)A("), which result from the splitting of degenerate P state of Br are obtained from coupled cluster calculations. The coupling between same-symmetry states is calculated by multireference configuration-interaction method. A transformation to a diabatic representation and inclusion of the spin-orbit coupling effects on the interactions are also discussed. Bound states are calculated using an adiabatic bender model. The global minimum on the lowest adiabatic potential surface corresponds to a T-shaped geometry and has a well depth of D(e)=762.5 cm(-1) at R(e)=3.22 A. A secondary minimum occurs for a hydrogen-bonded geometry with D(e)=445.3 cm(-1) at R(e)=4.24 A. Upon inclusion of spin-orbit coupling the hydrogen-bonded minimum remains at the same depth, but the T-shaped minimum washes out to less than half of its spin-free value. The lowest bound state is localized in the linear minimum. The spin-orbit coupling plays a very important role in shaping of the potential energy surfaces of Br-HBr.

  20. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies

    Science.gov (United States)

    Muttaqien, Fahdzi; Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Shiozawa, Yuichiro; Mukai, Kozo; Koitaya, Takanori; Yoshimoto, Shinya; Yoshinobu, Jun; Morikawa, Yoshitada

    2017-09-01

    We investigated the adsorption of CO2 on the flat, stepped, and kinked copper surfaces from density functional theory calculations as well as the temperature programmed desorption and X-ray photoelectron spectroscopy. Several exchange-correlation functionals have been considered to characterize CO2 adsorption on the copper surfaces. We used the van der Waals density functionals (vdW-DFs), i.e., the original vdW-DF (vdW-DF1), optB86b-vdW, and rev-vdW-DF2, as well as the Perdew-Burke-Ernzerhof (PBE) with dispersion correction (PBE-D2). We have found that vdW-DF1 and rev-vdW-DF2 functionals slightly underestimate the adsorption energy, while PBE-D2 and optB86b-vdW functionals give better agreement with the experimental estimation for CO2 on Cu(111). The calculated CO2 adsorption energies on the flat, stepped, and kinked Cu surfaces are 20-27 kJ/mol, which are compatible with the general notion of physisorbed species on solid surfaces. Our results provide a useful insight into appropriate vdW functionals for further investigation of related CO2 activation on Cu surfaces such as methanol synthesis and higher alcohol production.

  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. Strong interlayer coupling in van der Waals heterostructures built from single-layer chalcogenides.

    Science.gov (United States)

    Fang, Hui; Battaglia, Corsin; Carraro, Carlo; Nemsak, Slavomir; Ozdol, Burak; Kang, Jeong Seuk; Bechtel, Hans A; Desai, Sujay B; Kronast, Florian; Unal, Ahmet A; Conti, Giuseppina; Conlon, Catherine; Palsson, Gunnar K; Martin, Michael C; Minor, Andrew M; Fadley, Charles S; Yablonovitch, Eli; Maboudian, Roya; Javey, Ali

    2014-04-29

    Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells, and high-electron-mobility transistors. Analogous to traditional heterostructures, layered transition metal dichalcogenide heterostructures can be designed and built by assembling individual single layers into functional multilayer structures, but in principle with atomically sharp interfaces, no interdiffusion of atoms, digitally controlled layered components, and no lattice parameter constraints. Nonetheless, the optoelectronic behavior of this new type of van der Waals (vdW) semiconductor heterostructure is unknown at the single-layer limit. Specifically, it is experimentally unknown whether the optical transitions will be spatially direct or indirect in such hetero-bilayers. Here, we investigate artificial semiconductor heterostructures built from single-layer WSe2 and MoS2. We observe a large Stokes-like shift of ∼ 100 meV between the photoluminescence peak and the lowest absorption peak that is consistent with a type II band alignment having spatially direct absorption but spatially indirect emission. Notably, the photoluminescence intensity of this spatially indirect transition is strong, suggesting strong interlayer coupling of charge carriers. This coupling at the hetero-interface can be readily tuned by inserting dielectric layers into the vdW gap, consisting of hexagonal BN. Consequently, the generic nature of this interlayer coupling provides a new degree of freedom in band engineering and is expected to yield a new family of semiconductor heterostructures having tunable optoelectronic properties with customized composite layers.

  3. van der Waals torque and force between anisotropic topological insulator slabs

    Science.gov (United States)

    Lu, Bing-Sui

    2018-01-01

    We investigate the character of the van der Waals (vdW) torque and force between two coplanar and dielectrically anisotropic topological insulator (TI) slabs separated by a vacuum gap in the nonretardation regime, where the optic axes of the slabs are each perpendicular to the normal direction to the slab-gap interface and also generally differently oriented from each other. We find that in addition to the magnetoelectric coupling strength, the anisotropy can also influence the sign of the vdW force, viz., a repulsive vdW force can become attractive if the anisotropy is increased sufficiently. In addition, the vdW force oscillates as a function of the angular difference between the optic axes of the TI slabs, being most repulsive/least attractive (least repulsive/most attractive) for angular differences that are integer (half-integer) multiples of π . Our third finding is that the vdW torque for TI slabs is generally weaker than that for ordinary dielectric slabs. Our work provides an instance in which the vector potential appears in a calculation of the vdW interaction for which the limit is nonretarded or static.

  4. Simple way to apply nonlocal van der Waals functionals within all-electron methods

    Science.gov (United States)

    Tran, Fabien; Stelzl, Julia; Koller, David; Ruh, Thomas; Blaha, Peter

    2017-08-01

    The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly contributed to making the vdW functionals popular in solid-state physics. However, the Román-Pérez-Soler method relies on a plane-wave expansion of the electron density; therefore it cannot be applied readily to all-electron densities for which an unaffordable number of plane waves would be required for an accurate expansion. In this work, we present the results for the lattice constant and binding energy of solids that were obtained by applying a smoothing procedure to the all-electron density calculated with the linearized augmented plane-wave method. The smoothing procedure has the advantages of being very simple to implement, basis-set independent, and allowing the calculation of the potential. It is also shown that the results agree very well with those from the literature that were obtained with the projector augmented wave method.

  5. Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions

    Science.gov (United States)

    Venkataram, Prashanth S.; Hermann, Jan; Tkatchenko, Alexandre; Rodriguez, Alejandro W.

    2017-06-01

    We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former with continuum descriptions of strongly shape-dependent electromagnetic fields in the latter, thus capturing many-body and multiple scattering effects to all orders. Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic excitations of molecules are strongly influenced by electromagnetic retardation and wave effects that depend crucially on the shapes of surrounding macroscopic bodies. We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively.

  6. Probing the interface strain in a 3D-2D van der Waals heterostructure

    Science.gov (United States)

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

    2017-10-01

    The interaction at a van der Waals (vdW) epitaxial interface is perceived to be too weak to induce substantial elastic strain in films due to the weak nature of dipole-dipole interactions. Recent research on discovering giant strain in vdW heterostructures in 2D-2D configurations has reformed such an understanding. In this letter, the study on strain was extended to the regime of 3D-2D vdW heterostructures. Using temperature dependent Raman spectroscopy, the strain behaviors were revealed, through the change of phonon frequency, at a vdW epitaxial interface of CdS-mica. Although the interface was free of interactions for relatively thick CdS films, it was found that at least 0.4% strain can be borne at the interface when the film was only 6 nm thick and the strain was estimated to be 1.2% if a two-monolayer can be grown. The finding suggests that non-trivial strain could be enabled in 3D-2D vdW heterostructures if the thickness can be well-controlled, providing an avenue for strain engineering. This work also indicated a different changing tendency in the linewidth of phonon scattering as a function of temperature, which may be related to defects and serve as a reference for studying the linewidth of ultrathin films.

  7. 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.

  8. Multifunctional tunneling devices based on graphene/h-BN/MoSe2 van der Waals heterostructures

    Science.gov (United States)

    Cheng, Ruiqing; Wang, Feng; Yin, Lei; Xu, Kai; Ahmed Shifa, Tofik; Wen, Yao; Zhan, Xueying; Li, Jie; Jiang, Chao; Wang, Zhenxing; He, Jun

    2017-04-01

    The vertically stacked devices based on van der Waals heterostructures (vdWHs) of two-dimensional layered materials (2DLMs) have attracted considerable attention due to their superb properties. As a typical structure, graphene/hexagonal boron nitride (h-BN)/graphene vdWH has been proved possible to make tunneling devices. Compared with graphene, transition metal dichalcogenides possess intrinsic bandgap, leading to high performance of electronic devices. Here, tunneling devices based on graphene/h-BN/MoSe2 vdWHs are designed for multiple functions. On the one hand, the device shows a typical tunneling field-effect transistor behavior. A high on/off ratio of tunneling current (5 × 103) and an ultrahigh current rectification ratio (7 × 105) are achieved, which are attributed to relatively small electronic affinity of MoSe2 and optimized thickness of h-BN. On the other hand, the same structure also realizes 2D non-volatile memory with a high program/erase current ratio (>105), large memory window (˜150 V from ±90 V), and good retention characteristic. These results could enhance the fundamental understanding of tunneling behavior in vdWHs and contribute to the design of ultrathin rectifiers and memory based on 2DLMs.

  9. Black phosphorus transistors with van der Waals-type electrical contacts.

    Science.gov (United States)

    Quhe, Ruge; Wang, Yangyang; Ye, Meng; Zhang, Qiaoxuan; Yang, Jie; Lu, Pengfei; Lei, Ming; Lu, Jing

    2017-09-28

    Contact engineering is a possible solution to decrease the pervasive Schottky barrier in a two dimensional (2D) material transistor with bulk metal electrodes. In this paper, two kinds of typical van der Waals (vdW)-type electrical contacts (a 2D metal contact and a 2D material/bulk metal hybrid contact) in monolayer (ML) black phosphorus (BP) transistors are investigated by ab initio energy band calculations and quantum transport simulations. Compared with the traditional bulk metal Ni contact, the gate electrostatic control is significantly improved by using both 2D graphene and borophene electrodes featuring a decrease of 30-50% in the subthreshold swing and an increase by a factor of 4-7 in the on-state current due to the depressed metal induced gap states and reduced screening of the 2D metal electrodes to the gate. In contrast, graphene insertion between the Ni electrode and ML BP shows only a slight improvement in the gate electrostatic control ability and BN insertion shows almost no improvement. The higher efficiency using the 2D metal contact than the 2D material/bulk metal hybrid contact in improving the ML BP FET device performance also provides helpful guidance in the selection of vdW-type electrical contacts of other 2D transistors.

  10. Reconfigurable van der Waals Heterostructured Devices with Metal-Insulator Transition.

    Science.gov (United States)

    Heo, Jinseong; Jeong, Heejeong; Cho, Yeonchoo; Lee, Jaeho; Lee, Kiyoung; Nam, Seunggeol; Lee, Eun-Kyu; Lee, Sangyeob; Lee, Hyangsook; Hwang, Sungwoo; Park, Seongjun

    2016-11-09

    Atomically thin two-dimensional (2D) materials range from semimetallic graphene to insulating hexagonal boron nitride to semiconducting transition-metal dichalcogenides. Recently, metal-insulator-semiconductor field effect transistors built from these 2D elements were studied for flexible and transparent electronics. However, to induce ambipolar characteristics for alternative power-efficient circuitry, ion-gel gating is often employed for high capacitive coupling, limiting stable operation at ambient conditions. Here, we report reconfigurable MoTe2 optoelectronic transistors with all 2D components, where the device can be reconfigured by both drain and gate voltages. Eight different configurations for each fixed voltage are spatially resolved by scanning photocurrent microscopy. In addition, metal-insulator transitions are observed in both electron and hole carriers under 2 V due to strong Coulomb interaction in the system. Furthermore, the vertical tunneling photocurrent through multiple van der Waals layers between the gate and source contacts is measured. Our reconfigurable devices offer potential building blocks for system-on-a-chip optoelectronics.

  11. Particle Adsorption on Hydrogel Surfaces in Aqueous Media due to van der Waals Attraction.

    Science.gov (United States)

    Sato, Naoko; Aoyama, Yurina; Yamanaka, Junpei; Toyotama, Akiko; Okuzono, Tohru

    2017-07-21

    Particle adhesion onto hydrogels has recently attracted considerable attention because of the potential biomedical applications of the resultant materials. A variety of interactions have been taken advantage of for adsorption, including electrostatic forces, hydrophobic interactions and hydrogen bonding. In this study, we report significant adsorption of submicron-sized silica particles onto hydrogel surfaces in water, purely by van der Waals (vdW) attraction. The vdW forces enabled strong adhesions between dielectric materials in air. However, because the Hamaker constant decreases in water typically by a factor of approximately 1/100, it is not clear whether vdW attraction is the major driving force in aqueous settings. We investigated the adsorption of silica particles (diameter = 25-600 nm) on poly(acrylamide) and poly(dimethylacrylamide) gels using optical microscopy, under conditions where chemical and electrostatic adsorption is negligible. The quantity of adsorbed particles decreased on decreasing the Hamaker constant by varying the refractive indices of the particles and medium (ethyleneglycol/water), indicating that the adsorption is because of the vdW forces. The adsorption isotherm was discussed based on the adhesive contact model in consideration of the deformation of the gel surface. The present findings will advance the elucidation and development of adsorption in various types of soft materials.

  12. The role of van der Waals forces in water adsorption on metals.

    Science.gov (United States)

    Carrasco, Javier; Klimeš, Jiří; Michaelides, Angelos

    2013-01-14

    The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density functional theory exchange-correlation functionals by applying accurate non-local vdW density functionals. We have computed the adsorption of a variety of exemplar systems including water monomer adsorption on Al(111), Cu(111), Cu(110), Ru(0001), Rh(111), Pd(111), Ag(111), Pt(111), and unreconstructed Au(111), and small clusters (up to 6 waters) on Cu(110). We show that non-local correlations contribute substantially to the water-metal bond in all systems, whilst water-water bonding is much less affected by non-local correlations. Interestingly non-local correlations contribute more to the adsorption of water on the reactive transition metal substrates than they do on the noble metals. The relative stability, adsorption sites, and adsorption geometries of competing water adstructures rarely differ when comparing results obtained with semi-local functionals and the non-local vdW density functionals, which explains the previous success of semi-local functionals in characterizing adsorbed water structures on a number of metal surfaces.

  13. Surface instability of orthotropic films under surface van der Waals forces

    Science.gov (United States)

    Wang, Xu; Li, Shuxiang

    2017-08-01

    We investigate the surface instability of an orthotropic thin elastic film interacting with another flat rigid body through van der Waals forces by means of linear stability analysis. In the obtained dispersion relation, the normalized interaction coefficient can be completely determined by the normalized wavenumber, the normalized surface energy and other two dimensionless material parameters characterizing the orthotropic elasticity of the film. The influence of these two material parameters and surface energy on the critical bifurcation mode and the critical interaction coefficient is probed in detail. The dispersion relation is also obtained for degenerate orthotropic films. An effective method based on transfer matrix is employed to derive the dispersion relations for a multilayered orthotropic elastic film interacting with a rigid contactor and interacting with another multilayered orthotropic elastic film, and also to obtain the critical interaction coefficient for a simply supported mono-layered orthotropic plate attracted by a rigid flat. Some interesting phenomena are observed for a bilayered orthotropic film, for two interacting mono-layered orthotropic films and for an orthotropic plate.

  14. Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional.

    Science.gov (United States)

    Arabi, Alya A

    2016-11-13

    Modelling dispersion interactions with traditional density functional theory (DFT) is a challenge that has been extensively addressed in the past decade. The exchange-dipole moment (XDM), among others, is a non-empirical add-on dispersion correction model in DFT. The functional PW86+PBE+XDM for exchange, correlation and dispersion, respectively, compromises an accurate functional for thermochemistry and for van der Waals (vdW) complexes at equilibrium and non-equilibrium geometries. To use this functional in optimizing vdW complexes, rather than computing single point energies, it is necessary to evaluate accurate forces. The purpose of this paper is to validate that, along the potential energy surface, the distance at which the energy is minimum is commensurate with the distance at which the forces vanish to zero. This test was validated for 10 rare gas diatomic molecules using various integration grids and different convergence criteria. It was found that the use of either convergence criterion, 10-6 or 10-8, in Gaussian09, does not affect the accuracy of computed optimal distances and binding energies. An ultra-fine grid needs to be used when computing accurate energies using generalized gradient approximation functionals.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  15. 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.

  16. How to modify the van der Waals and Casimir forces without change of the dielectric permittivity.

    Science.gov (United States)

    Klimchitskaya, G L; Mohideen, U; Mostepanenko, V M

    2012-10-24

    We propose a new experiment on the measurement of the Casimir force and its gradient between a Au-coated sphere and two different plates made of doped semiconductors. The concentrations of charge carriers in the plates are chosen slightly below and above the critical density at which the Mott-Anderson insulator-metal transition occurs. We calculate changes in the Casimir force and the Casimir pressure due to the insulator-metal transition using the standard Lifshitz theory and the phenomenological approach neglecting the contribution of free charge carriers in the dielectric permittivity of insulator materials (this approach was recently supported by the measurement data of several experiments). It is demonstrated that for the special selection of semiconductor materials (S- or Se-doped Si, B-doped diamond) the calculation results using the two theoretical approaches differ significantly and the predicted effects are easily detectable using the existing laboratory setups. In the case that the prediction of the phenomenological approach is confirmed, this would open opportunities to modify the van der Waals and Casimir forces with almost no change of room temperature dielectric permittivity.

  17. Repulsive van der Waals forces enable Pickering emulsions with non-touching colloids.

    Science.gov (United States)

    Elbers, Nina A; van der Hoeven, Jessi E S; de Winter, D A Matthijs; Schneijdenberg, Chris T W M; van der Linden, Marjolein N; Filion, Laura; van Blaaderen, Alfons

    2016-09-21

    Emulsions stabilized by solid particles, called Pickering emulsions, offer promising applications in drug delivery, cosmetics, food science and the manufacturing of porous materials. This potential stems from their high stability against coalescence and 'surfactant-free' nature. Generally, Pickering emulsions require that the solid particles are wetted by both phases and as a result, the adsorption free energy is often large with respect to the thermal energy (kBT). Here we provide the first experimental proof for an alternative scenario: non-touching (effectively non-wetting), charged, particles that are completely immersed in the oil phase through a balance of charge induced attractions and repulsions caused by van der Waals forces. These particles nonetheless stabilize the emulsion. The main advantage of this novel adsorption mechanism is that these particles can easily be detached from the interface simply by adding salt. This not only makes the finding fundamentally of interest, but also enables a triggered de-emulsification and particle recovery, which is useful in fields like enhanced oil recovery, heterogeneous catalysis, and emulsion polymerization.

  18. Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.

    Science.gov (United States)

    Venkataram, Prashanth S; Hermann, Jan; Tkatchenko, Alexandre; Rodriguez, Alejandro W

    2017-06-30

    We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former with continuum descriptions of strongly shape-dependent electromagnetic fields in the latter, thus capturing many-body and multiple scattering effects to all orders. Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic excitations of molecules are strongly influenced by electromagnetic retardation and wave effects that depend crucially on the shapes of surrounding macroscopic bodies. We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively.

  19. van der Waals Interactions in Hadron Resonance Gas: From Nuclear Matter to Lattice QCD

    Science.gov (United States)

    Vovchenko, Volodymyr; Gorenstein, Mark I.; Stoecker, Horst

    2017-05-01

    An extension of the ideal hadron resonance gas (HRG) model is constructed which includes the attractive and repulsive van der Waals (VDW) interactions between baryons. This VDW-HRG model yields the nuclear liquid-gas transition at low temperatures and high baryon densities. The VDW parameters a and b are fixed by the ground state properties of nuclear matter, and the temperature dependence of various thermodynamic observables at zero chemical potential are calculated within the VDW-HRG model. Compared to the ideal HRG model, the inclusion of VDW interactions between baryons leads to a qualitatively different behavior of second and higher moments of fluctuations of conserved charges, in particular in the so-called crossover region T ˜140 - 190 MeV . For many observables this behavior resembles closely the results obtained from lattice QCD simulations. This hadronic model also predicts nontrivial behavior of net-baryon fluctuations in the region of phase diagram probed by heavy-ion collision experiments. These results imply that VDW interactions play a crucial role in the thermodynamics of hadron gas. Thus, the commonly performed comparisons of the ideal HRG model with the lattice and heavy-ion data may lead to misconceptions and misleading conclusions.

  20. Chaos Synchronization of the Modified Autonomous Van der Pol-Duffing Circuits via Active Control

    Science.gov (United States)

    Hegazi, Ahmed Sadek; Matouk, Ahmed Ezzat

    In this work, we study the dynamics and synchronization of a chaotic system describes the Modified Autonomous Van der Pol-Duffing (MAVPD) circuit. The detailed bifurcation diagrams are given to show the rich dynamics of the proposed system. Lyapunov exponents are calculated to verify the existence of chaos in this system. Chaos synchronization of MAVPD system is obtained using active control method. According to the qualitative theory of fractional differential equations, the existence and uniqueness of solutions for a class of commensurate fractional-order MAVPD systems are investigated. Furthermore, based on the stability theory of fractional-order systems, the conditions of local stability of linear fractional-order system are discussed. Moreover, the existence of chaotic behaviors in the fractional-order MAVPD system is shown. A necessary condition for this system to remain chaotic is obtained. It is found that chaos exists in this system with order less than three. Phase synchronization of the fractional-order MAVPD system is also achieved using an active control technique. Numerical simulations show the effectiveness of the proposed synchronization schemes.

  1. 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.

  2. 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.

  3. Screened van der Waals correction to density functional theory for solids

    Science.gov (United States)

    Tao, Jianmin; Zheng, Fan; Gebhardt, Julian; Perdew, John P.; Rappe, Andrew M.

    2017-07-01

    Lattice constant and cohesive energy are basic properties in the design of materials and devices. However, due to neglect of long-range van der Waals (vdW) interactions, density functional approximations (DFAs) often yield unusually large errors for ionic solids and heavy metals. Here, we propose a model for the dynamically screened vdW correction, including the leading order as well as higher-order contributions. The striking feature of this model is that important screening effects and higher-order contributions are properly considered and that its contribution to the short-range part is removed by a novel damping function for the avoidance of double counting. As a result, the model dramatically reduces the error of the DFA-GGA in lattice constant and cohesive energy. We also find that the three-body interactions are small, due to the screening effects. These observations greatly improve our fundamental understanding of vdW interactions and enhance the applicability of efficient semilocal DFAs.

  4. van der Waals Interactions in Hadron Resonance Gas: From Nuclear Matter to Lattice QCD.

    Science.gov (United States)

    Vovchenko, Volodymyr; Gorenstein, Mark I; Stoecker, Horst

    2017-05-05

    An extension of the ideal hadron resonance gas (HRG) model is constructed which includes the attractive and repulsive van der Waals (VDW) interactions between baryons. This VDW-HRG model yields the nuclear liquid-gas transition at low temperatures and high baryon densities. The VDW parameters a and b are fixed by the ground state properties of nuclear matter, and the temperature dependence of various thermodynamic observables at zero chemical potential are calculated within the VDW-HRG model. Compared to the ideal HRG model, the inclusion of VDW interactions between baryons leads to a qualitatively different behavior of second and higher moments of fluctuations of conserved charges, in particular in the so-called crossover region T∼140-190  MeV. For many observables this behavior resembles closely the results obtained from lattice QCD simulations. This hadronic model also predicts nontrivial behavior of net-baryon fluctuations in the region of phase diagram probed by heavy-ion collision experiments. These results imply that VDW interactions play a crucial role in the thermodynamics of hadron gas. Thus, the commonly performed comparisons of the ideal HRG model with the lattice and heavy-ion data may lead to misconceptions and misleading conclusions.

  5. How van der Waals interactions determine the unique properties of water.

    Science.gov (United States)

    Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph; Behler, Jörg

    2016-07-26

    Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and yield information on the underlying molecular forces. However, the high computational cost of such simulations prevents the systematic investigation of the influence of vdW forces on the thermodynamic anomalies of water. Here, we develop efficient ab initio-quality neural network potentials and use them to demonstrate that vdW interactions are crucial for the formation of water's density maximum and its negative volume of melting. Both phenomena can be explained by the flexibility of the HB network, which is the result of a delicate balance of weak vdW forces, causing, e.g., a pronounced expansion of the second solvation shell upon cooling that induces the density maximum.

  6. PENELITIAN SPESIES SIBLING NYAMUK ANOPHELES BARBIROSTRIS VAN DER WULP DI INDONESIA

    Directory of Open Access Journals (Sweden)

    S. Sukowati

    2012-11-01

    Full Text Available Malaria continues to be a public health problem of high priority in the majority of malaria endemic countries of the South East Asia region, such as Indonesia. Vector control remain the most effective measure to prevent malaria transmission. The study of mosquito species complexes and the understanding of the biology, evolution as well as epidemiology of malaria transmission and the possibly of development of efficient control measures against malaria have been subjects of greatly increased interest in recent years. Natural populations of Anopheles barbirostris Van der Wulp were sampled from 5 geographically isolated populations in Indonesia: (1 Ambarawa, Central Java. (2 Tara-Tara, North Sulawesi, (3 Boru-Boru, (4 Konga and (5 Tanjung Bunga, the last three in Flores, East Nusa Tenggara. Analysis of larval mitotic chromosomes had been made from F I progeny of isofemale lines derived from these 5 populations. Specimens from these populations appear to share a similar mitotic karyotype (2n=6 consisting of two pairs of autosomes and one pair of sex chromosomes. The Giemsa staining of mitotic chromosomes of the An. barbirostris complex showed considerable variation in the amount and distribution of constitutive heterochromatin in sex chromosomes. These cytological differences have led to the recognation of 4 distinct cytological forms within the taxon An. barbirostris, viz., form A (X1,X2,X3,Y1, form B (X1,X2,X3,Y2 form C (X2,X3,Y3 and form D (X2,X3,Y4. Form A is widely distributed in Indonesia, while, form Band D have been found in sympatric association with form A in Tara-tara 2, North Sulawesi; Konga, Flores and Tanjung Bunga, Form C, however, has been found only in Boru-Boru, and sympatric with forms A and B. Keywords: Anopheles barbirostris, malaria, mitotic chromosome, sibling species

  7. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

    Science.gov (United States)

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-06-01

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (Rbar{3}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and Rbar{3} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  8. Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy.

    Science.gov (United States)

    Mizoguchi, T; Miyata, T; Olovsson, W

    2017-09-01

    The pioneer, Ondrej L. Krivanek, and his collaborators have opened up many frontiers for the electron energy loss spectroscopy (EELS), and they have demonstrated new potentials of the EELS method for investigating materials. Here, inspired by those achievements, we show further potentials of EELS based on the results of theoretical calculations, that is excitonic and van der Waals (vdW) interactions, as well as vibrational information of materials. Concerning the excitonic interactions, we highlight the importance of the two-particle calculation to reproduce the low energy-loss near-edge structure (ELNES), the Na-L 2,3 edge of NaI and the Li-K edge of LiCl and LiFePO 4 . Furthermore, an unusually strong excitonic interaction at the O-K edge of perovskite oxides, SrTiO 3 and LaAlO 3 , is shown. The effect of the vdW interaction in the ELNES is also investigated, and we observe that the magnitude of the vdW effect is approximately 0.1eV in the case of the ELNES from a solid and liquid, whereas its effect is almost negligible in the case of the ELNES from the gaseous phase owing to the long inter-molecular distance. In addition to the "static" information, the influence of the "dynamic" behavior of atoms in materials to EELS is also investigated. We show that measurements of the infrared spectrum are possible by using a modern monochromator system. Furthermore, an estimation of the atomic vibration in core-loss ELNES is also presented. We show the acquisition of vibrational information using the ELNES of liquid methanol and acetic acid, solid Al 2 O 3 , and oxygen gas. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Tuning the Carrier Confinement in GeS/Phosphorene van der Waals Heterostructures.

    Science.gov (United States)

    Wang, Chan; Peng, Lei; Qian, Qi; Du, Jinyan; Wang, Sufan; Huang, Yucheng

    2018-01-11

    Van der Waals (vdW) heterostructures, which have the advantage of integrating excellent properties of the stacked 2D materials by vdW interactions, have gained increasing attention recently. In this work, within the framework of density functional theory calculations, the electronic properties of vdW heterostructure composed of phosphorene (BP) in black phosphorus phase and GeS monolayer are systematically explored. The results show that the carriers are not separated for both lattice-match and lattice-mismatch heterostructures. For the lattice-match heterostructure, it is found that changing monolayer of GeS to bilayer can increase the energy difference of valence band offsets between GeS and BP, thus realizing electron-hole separation. For the lattice-mismatch heterostructure, altering the layer distance can transform the heterostructure into a typical type-I alignment, but applying the electric field or doping with 2, 3, 5, 6-tetrafluoro-7, 7, 8, 8-tetracyanoquinodimethane (F4TCNQ) can make it display a perfect desirable type-II alignment, where holes migration and electrons transfer are revealed to account respectively for the phenomenon of carrier separation. It is believed that the work would greatly enlarge the potential application of the BP-based heterostructures in photoelectronics and further stimulate the investigation enthusiasms on other fashionable heterostructures and even unassuming heterostructures in which the charming electronic properties can be modulated to emerge by various general methods. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Interfacial Interactions in van der Waals Heterostructures of MoS2and Graphene.

    Science.gov (United States)

    Li, Hai; Wu, Jiang-Bin; Ran, Feirong; Lin, Miao-Ling; Liu, Xue-Lu; Zhao, Yanyuan; Lu, Xin; Xiong, Qihua; Zhang, Jun; Huang, Wei; Zhang, Hua; Tan, Ping-Heng

    2017-11-28

    Interfacial coupling between neighboring layers of van der Waals heterostructures (vdWHs), formed by vertically stacking more than two types of two-dimensional materials (2DMs), greatly affects their physical properties and device performance. Although high-resolution cross-sectional scanning tunneling electron microscopy can directly image the atomically sharp interfaces in the vdWHs, the interfacial coupling and lattice dynamics of vdWHs formed by two different types of 2DMs, such as semimetal and semiconductor, are not clear so far. Here, we report the ultralow-frequency Raman spectroscopy investigation on interfacial couplings in the vdWHs formed by graphene and MoS 2 flakes. Because of the significant interfacial layer-breathing couplings between MoS 2 and graphene flakes, a series of layer-breathing modes with frequencies dependent on their layer numbers are observed in the vdWHs, which can be described by the linear chain model. It is found that the interfacial layer-breathing force constant between MoS 2 and graphene, α 0 ⊥ (I) = 60 × 10 18 N/m 3 , is comparable with the layer-breathing force constant of multilayer MoS 2 and graphene. The results suggest that the interfacial layer-breathing couplings in the vdWHs formed by MoS 2 and graphene flakes are not sensitive to their stacking order and twist angle between the two constituents. Our results demonstrate that the interfacial interlayer coupling in vdWHs formed by two-dimensional semimetals and semiconductors can lead to new lattice vibration modes, which not only can be used to measure the interfacial interactions in vdWHs but also is beneficial to fundamentally understand the properties of vdWHs for further engineering the vdWHs-based electronic and photonic devices.

  11. 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.

  12. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations.

    Science.gov (United States)

    Yedukondalu, N; Vaitheeswaran, G

    2014-06-14

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3 phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  13. Vibrations of double-nanotube systems with mislocation via a newly developed van der Waals model

    Science.gov (United States)

    Kiani, Keivan

    2015-06-01

    This study deals with transverse vibrations of two adjacent-parallel-mislocated single-walled carbon nanotubes (SWCNTs) under various end conditions. These tubes interact with each other and their surrounding medium through the intertube van der Waals (vdW) forces, and existing bonds between their atoms and those of the elastic medium. The elastic energy of such forces due to the deflections of nanotubes is appropriately modeled by defining a vdW force density function. In the previous works, vdW forces between two identical tubes were idealized by a uniform form of this function. The newly introduced function enables us to investigate the influences of both intertube free distance and longitudinal mislocation on the natural transverse frequencies of the nanosystem which consists of two dissimilar tubes. Such crucial issues have not been addressed yet, even for simply supported tubes. Using nonlocal Timoshenko and higher-order beam theories as well as Hamilton's principle, the strong form of the equations of motion is established. Seeking for an explicit solution to these integro-partial differential equations is a very problematic task. Thereby, an energy-based method in conjunction with an efficient meshfree method is proposed and the nonlocal frequencies of the elastically embedded nanosystem are determined. For simply supported nanosystems, the predicted first five frequencies of the proposed model are checked with those of assumed mode method, and a reasonably good agreement is achieved. Through various studies, the roles of the tube's length ratio, intertube free space, mislocation, small-scale effect, slenderness ratio, radius of SWCNTs, and elastic constants of the elastic matrix on the natural frequencies of the nanosystem with various end conditions are explained. The limitations of the nonlocal Timoshenko beam theory are also addressed. This work can be considered as a vital step towards better realizing of a more complex system that consists of

  14. Thioarsenides: a case for long-range Lewis acid-base-directed van der Waals interactions

    Science.gov (United States)

    Gibbs, G. V.; Wallace, A. F.; Downs, R. T.; Ross, N. L.; Cox, D. F.; Rosso, K. M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local-energy density properties have been calculated for a number of As4S n ( n = 3, 4 and 5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions, and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals (vdW) bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis-base regions) with aligned regions of locally depleted electron density (Lewis-acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long-range Lewis acid-base-directed vdW interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long-range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  15. Water monomer interaction with gold nanoclusters from van der Waals density functional theory.

    Science.gov (United States)

    Xue, Yongqiang

    2012-01-14

    We investigate the interaction between water molecules and gold nanoclusters Au(n) through a systematic density functional theory study within both the generalized gradient approximation and the nonlocal van der Waals (vdW) density functional theory. Both planar (n = 6-12) and three-dimensional (3D) clusters (n = 17-20) are studied. We find that applying vdW density functional theory leads to an increase in the Au-Au bond length and a decrease in the cohesive energy for all clusters studied. We classify water adsorption on nanoclusters according to the corner, edge, and surface adsorption geometries. In both corner and edge adsorptions, water molecule approaches the cluster through the O atom. For planar clusters, surface adsorption occurs in a O-up/H-down geometry with water plane oriented nearly perpendicular to the cluster. For 3D clusters, water instead favors a near-flat surface adsorption geometry with the water O atom sitting nearly atop a surface Au atom, in agreement with previous study on bulk surfaces. Including vdW interaction increases the adsorption energy for the weak surface adsorption but reduces the adsorption energy for the strong corner adsorption due to increased water-cluster bond length. By analyzing the adsorption induced charge rearrangement through Bader's charge partitioning and electron density difference and the orbital interaction through the projected density of states, we conclude that the bonding between water and gold nanocluster is determined by an interplay between electrostatic interaction and covalent interaction involving both the water lone-pair and in-plane orbitals and the gold 5d and 6s orbitals. Including vdW interaction does not change qualitatively the physical picture but does change quantitatively the adsorption structure due to the fluxionality of gold nanoclusters.

  16. Determination of silicon and chromium content in gray cast iron by the Van der Pauw method; Determinacion del contenido de silicio y cromo en fundiciones grises mediante el metodo de Van der Pauw

    Energy Technology Data Exchange (ETDEWEB)

    Tremps, E.; Enrique, J. L.; Moron, C.; Garcia, A.; Gomez, A.

    2013-07-01

    In this paper we show a system based on the resistivity measurement of samples of gray cast iron by the Van der Pauw method to calculate the silicon content in the samples. Twenty five trials have been carried out, studying resistive and metallographic characteristics of the samples. This has demonstrated that it is possible to obtain, by this method, the silicon content in molten flat with low content of alloying elements, also the content of chromium in series smelters where the rate of silicon remains constant. (Author)

  17. 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.

  18. 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.

  19. Een onderzoek naar de asthmatische aard der borstklachten van de arbeiders in de steenkolenmijnen.

    NARCIS (Netherlands)

    1958-01-01

    In hoofdstuk I werd aangegeven, hoe de aanleiding van dit onderzoek was de wanverhouding tussen de ernst van de borstklachten (kortademigheid, hoesten en opgeven) bij de mijnwerker en de ernst van de daarbij waargenomen anthracosilicose. Als werkhypothese werd gesteld, dat deze wanverhouding

  20. Direct Fabrication of Functional Ultrathin Single-Crystal Nanowires from Quasi-One-Dimensional van der Waals Crystals.

    Science.gov (United States)

    Liu, Xue; Liu, Jinyu; Antipina, Liubov Yu; Hu, Jin; Yue, Chunlei; Sanchez, Ana M; Sorokin, Pavel B; Mao, Zhiqiang; Wei, Jiang

    2016-10-12

    Micromechanical exfoliation of two-dimensional (2D) van der Waals materials has triggered an explosive interest in 2D material research. The extension of this idea to 1D van der Waals materials, possibly opening a new arena for 1D material research, has not yet been realized. In this paper, we demonstrate that 1D nanowire with sizes as small as six molecular ribbons, can be readily achieved in the Ta 2 (Pd or Pt) 3 Se 8 system by simple micromechanical exfoliation. Exfoliated Ta 2 Pd 3 Se 8 nanowires are n-type semiconductors, whereas isostructural Ta 2 Pt 3 Se 8 nanowires are p-type semiconductors. Both types of nanowires show excellent electrical switching performance as the channel material for a field-effect transistor. Low-temperature transport measurement reveals a defect level inherent to Ta 2 Pd 3 Se 8 nanowires, which enables the observed electrical switching behavior at high temperature (above 140 K). A functional logic gate consisting of both n-type Ta 2 Pd 3 Se 8 and p-type Ta 2 Pt 3 Se 8 field-effect transistors has also been successfully achieved. By taking advantage of the high crystal quality derived from the parent van der Waals bulk compound, our findings about the exfoliated Ta 2 (Pd or Pt) 3 Se 8 nanowires demonstrate a new pathway to access single-crystal 1D nanostructures for the study of their fundamental properties and the exploration of their applications in electronics, optoelectronics, and energy harvesting.

  1. A density-functional theory-based neural network potential for water clusters including van der Waals corrections.

    Science.gov (United States)

    Morawietz, Tobias; Behler, Jörg

    2013-08-15

    The fundamental importance of water for many chemical processes has motivated the development of countless efficient but approximate water potentials for large-scale molecular dynamics simulations, from simple empirical force fields to very sophisticated flexible water models. Accurate and generally applicable water potentials should fulfill a number of requirements. They should have a quality close to quantum chemical methods, they should explicitly depend on all degrees of freedom including all relevant many-body interactions, and they should be able to describe molecular dissociation and recombination. In this work, we present a high-dimensional neural network (NN) potential for water clusters based on density-functional theory (DFT) calculations, which is constructed using clusters containing up to 10 monomers and is in principle able to meet all these requirements. We investigate the reliability of specific parametrizations employing two frequently used generalized gradient approximation (GGA) exchange-correlation functionals, PBE and RPBE, as reference methods. We find that the binding energy errors of the NN potentials with respect to DFT are significantly lower than the typical uncertainties of DFT calculations arising from the choice of the exchange-correlation functional. Further, we examine the role of van der Waals interactions, which are not properly described by GGA functionals. Specifically, we incorporate the D3 scheme suggested by Grimme (J. Chem. Phys. 2010, 132, 154104) in our potentials and demonstrate that it can be applied to GGA-based NN potentials in the same way as to DFT calculations without modification. Our results show that the description of small water clusters provided by the RPBE functional is significantly improved if van der Waals interactions are included, while in case of the PBE functional, which is well-known to yield stronger binding than RPBE, van der Waals corrections lead to overestimated binding energies.

  2. Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation

    OpenAIRE

    Lu, N.; Guo, H. Y.; Wang, L.; Wu, X. J.; Zeng, X. C.

    2014-01-01

    We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the ...

  3. São Paulo Miesiana: a influência de Mies van der Rohe na Arquitetura Moderna Paulista

    Directory of Open Access Journals (Sweden)

    Patricia Pereira Fernandes

    2017-06-01

    The in-depth study of his interaction with modern Brazilian architectural production will be developed through successive steps of approaching the theme, from the general to the particular. In the first place, more general aspects related to the figure of Mies van der Rohe and his practices will be analyzed. Subsequently, the intercurrent relations between the master and the Brazilian architectural panorama will be investigated. And the subsequent stage will involve a detailed study of works considered emblematic of the influence of the architect in the São Paulo range.

  4. Wave packet studies of the vibrational predissociation of three and four-atom van der Waals complexes

    Energy Technology Data Exchange (ETDEWEB)

    Gray, S.K.

    1994-03-01

    Vibrational predissociation of XI{sub 2} and X{sub 2}I{sub 2} van der Waals complexes, with X = He and Ne, is studied with wave packets. Three-dimensional calculations are carried out on the three-atom systems. Suitable X{center_dot}{center_dot}I potential interactions are determined, and product distributions are predicted. Reduced dimension models of X{sub 2}I{sub 2}(v{prime}) {yields} 2X + I{sub 2}(v < v{prime}) are investigated. Comparison is made with available experimental results. Mechanistic issues, including the role of intramolecular vibrational relaxation resonances, are addressed.

  5. 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.

  6. Atom-surface interaction at the nanometre scale: van der Waals-Zeeman transitions in a magnetic field

    Science.gov (United States)

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

    2012-04-01

    van der Waals-Zeeman transitions between magnetic states of metastable rare-gas atoms Ar*, Kr* and Xe* (3P2) induced by a solid surface in the presence of a magnetic field, are investigated theoretically and experimentally. By use of a Zeeman slower, metastable argon atoms with various velocities ranging from 170 to 560 m/s allow us to investigate the small impact parameter range (3-7 nm) within which these transitions occur, as well as the effect of atom polarisation on the sharing out of the M states.

  7. Fibonacci stairs and the Afraimovich-Pesin dimension for a stroboscopic section of a nonautonomous van der Pol oscillator

    Science.gov (United States)

    Semenova, Nadezhda I.; Anishchenko, Vadim S.

    2015-07-01

    Statistics of Poincaré recurrences is studied in the stroboscopic section of trajectories of a nonautonomous van der Pol oscillator in the framework of the global approach. It is shown that when the oscillator frequency and the frequency of the external force are irrationally related, the set obtained stroboscopically is equivalent to the circle map. For small values of the external amplitude, the Fibonacci stairs is constructed for the golden and silver ratios and its universal properties are confirmed. It is established that the Afraimovich-Pesin dimension for the map in the stroboscopic section is αc = 1 for Diophantine irrational rotation numbers.

  8. Formation of a cyclic dimer containing two mirror image monomers in the solid state controlled by van der Waals forces.

    Science.gov (United States)

    Zhang, Zibin; Yu, Guocan; Han, Chengyou; Liu, Jiyong; Ding, Xia; Yu, Yihua; Huang, Feihe

    2011-09-16

    Two new copillar[5]arenes were prepared. They are arranged in two completely different motifs, a cyclic dimer containing two monomers with two different conformations that are mirror images of each other and linear supramolecular polymers in the solid state. Not only has it been shown that to form this kind of dimer is a unique feature associated with pillar[5]arene macrocycles but also it was demonstrated that weak van der Waals forces can be used to control the self-organization of monomers during their supramolecular polymerization process. © 2011 American Chemical Society

  9. Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

    DEFF Research Database (Denmark)

    Moses, Poul Georg; Mortensen, Jens Jørgen; Lundqvist, Bengt

    2009-01-01

    der Waals interactions are essential for binding energies on MoS2 surfaces and that DFT with a recently developed exchange-correlation functional (vdW-DF) accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine......, quinoline, benzene, and naphthalene on the basal plane of MoS2, showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 A for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions......Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van...

  10. Enhanced Electrical and Optoelectronic Characteristics of Few-Layer Type-II SnSe/MoS2van der Waals Heterojunctions.

    Science.gov (United States)

    Yang, Shengxue; Wu, Minghui; Wang, Bin; Zhao, Li-Dong; Huang, Li; Jiang, Chengbao; Wei, Su-Huai

    2017-12-06

    van der Waals heterojunctions formed by stacking various two-dimensional (2D) materials have a series of attractive physical properties, thus offering an ideal platform for versatile electronic and optoelectronic applications. Here, we report few-layer SnSe/MoS 2 van der Waals heterojunctions and study their electrical and optoelectronic characteristics. The new heterojunctions present excellent electrical transport characteristics with a distinct rectification effect and a high current on/off ratio (∼1 × 10 5 ). Such type-II heterostructures also generate a self-powered photocurrent with a fast response time (van der Waals heterojunctions are formed from a combination of a transition-metal dichalcogenide and a group IV-VI layered 2D material, thereby expanding the library of ultrathin flexible 2D semiconducting devices.

  11. 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...... of state parameters for the solvent are estimated via the classical Soave method, i.e. using the critical properties and a generalized equation for the energy parameter. When extended to mixtures, the van der Waals one-fluid mixing rules along with the Berthelot combining rule for the molecular cross....... These problems are overcome by using a temperature-dependent interaction parameter, even for small temperature ranges, leading to excellent results. Despite the problems, we have developed an empirical methodology in using the van der Waals equation of state with a single interaction parameter for predicting...

  12. Charge Versus Energy Transfer in Atomically Thin Graphene-Transition Metal Dichalcogenide van der Waals Heterostructures

    Science.gov (United States)

    Froehlicher, Guillaume; Lorchat, Etienne; Berciaud, Stéphane

    2018-01-01

    Made from stacks of two-dimensional materials, van der Waals heterostructures exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling through, e.g., interlayer charge and/or energy transfer. New concepts and experimental methodologies are needed to properly describe two-dimensional heterointerfaces. Here, we report an original study of interlayer charge and energy transfer in atomically thin metal-semiconductor [i.e., graphene-transition metal dichalcogenide (TMD, here molybdenum diselenide, MoSe2 )] heterostructures using a combination of microphotoluminescence and Raman scattering spectroscopies. The photoluminescence intensity in graphene /MoSe2 is quenched by more than 2 orders of magnitude and rises linearly with the incident photon flux, demonstrating a drastically shortened (about 1 ps) room-temperature MoSe2 exciton lifetime. Key complementary insights are provided from a comprehensive analysis of the graphene and MoSe2 Raman modes, which reveals net photoinduced electron transfer from MoSe2 to graphene and hole accumulation in MoSe2 . Remarkably, the steady-state Fermi energy of graphene saturates at 290 ±15 meV above the Dirac point. This reproducible behavior is observed both in ambient air and in vacuum and is discussed in terms of intrinsic factors (i.e., band offsets) and environmental effects. In this saturation regime, balanced photoinduced flows of electrons and holes may transfer to graphene, a mechanism that effectively leads to energy transfer. Using a broad range of incident photon fluxes and diverse environmental conditions, we find that the presence of net photoinduced charge transfer has no measurable impact on the near-unity photoluminescence quenching efficiency in graphene /MoSe2 . This absence of correlation strongly suggests that energy transfer to graphene (either in the form of electron exchange or dipole-dipole interaction) is the

  13. Charge Versus Energy Transfer in Atomically Thin Graphene-Transition Metal Dichalcogenide van der Waals Heterostructures

    Directory of Open Access Journals (Sweden)

    Guillaume Froehlicher

    2018-01-01

    Full Text Available Made from stacks of two-dimensional materials, van der Waals heterostructures exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling through, e.g., interlayer charge and/or energy transfer. New concepts and experimental methodologies are needed to properly describe two-dimensional heterointerfaces. Here, we report an original study of interlayer charge and energy transfer in atomically thin metal-semiconductor [i.e., graphene-transition metal dichalcogenide (TMD, here molybdenum diselenide, MoSe_{2}] heterostructures using a combination of microphotoluminescence and Raman scattering spectroscopies. The photoluminescence intensity in graphene/MoSe_{2} is quenched by more than 2 orders of magnitude and rises linearly with the incident photon flux, demonstrating a drastically shortened (about 1 ps room-temperature MoSe_{2} exciton lifetime. Key complementary insights are provided from a comprehensive analysis of the graphene and MoSe_{2} Raman modes, which reveals net photoinduced electron transfer from MoSe_{2} to graphene and hole accumulation in MoSe_{2}. Remarkably, the steady-state Fermi energy of graphene saturates at 290±15  meV above the Dirac point. This reproducible behavior is observed both in ambient air and in vacuum and is discussed in terms of intrinsic factors (i.e., band offsets and environmental effects. In this saturation regime, balanced photoinduced flows of electrons and holes may transfer to graphene, a mechanism that effectively leads to energy transfer. Using a broad range of incident photon fluxes and diverse environmental conditions, we find that the presence of net photoinduced charge transfer has no measurable impact on the near-unity photoluminescence quenching efficiency in graphene/MoSe_{2}. This absence of correlation strongly suggests that energy transfer to graphene (either in the form of electron

  14. Van der Woude syndrome: A review of 11 cases seen at the Lagos University Teaching Hospital

    Directory of Open Access Journals (Sweden)

    Olutayo James

    2014-01-01

    Full Text Available Background: Van der Woude syndrome (VWS, an autosomal dominant condition associated with clefts of the lip and/or palate and lower lip pits and is caused by mutations in interferon regulatory factor six gene. It is reported to be the most common syndromic cleft world-wide. Non-penetrance for the lip pit phenotype is found in at least 10% of affected individuals and those without the pits are phenocopies for non-syndromic clefting. The aim of this study is to present the phenotypic characteristic of VWS seen at the Lagos University Teaching Hospital (LUTH cleft clinic. Materials and Methods: A review of cases of patients with VWS that attended the cleft lip and palate clinic at the LUTH Idi-Araba, Lagos, from January 2007 to December 2012 was conducted. Data analyses included sex of affected patients, types of cleft, presence of lower lip pits and history of lower lip pits/cleft in the family. Results: A total of 11 cases were seen during the period (male = 4; female = 7. Age at presentation ranged between 1 week and 12 years, with majority (n = 10 less than 2 years of age. Bilateral cleft lip and palate (BCLP was seen in six patients, isolated soft palatal cleft (n = 3 and unilateral cleft lip and alveolus (n = 1 and cleft of hard and soft palate (n = 1. Bilateral lower lips were presented in 10 out of the 11 cases. The mother of the only patient without lip pits presented with bilateral lower lip pits. No family history of cleft/lip pits was elicited in 10 other cases. Conclusion: Most of the cases of VWS presented with BCLP and lower lip pits. Non-penetrance for the lip pits was seen in one out of 11 cases. Our study emphasizes the need to screen family members in all cleft cases, especially clinically diagnosed non-syndromic cases who may be VWS with no lip pits. Future studies are required to investigate the genetic causes of this syndrome in our population.

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

    Science.gov (United States)

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-28

    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(+)/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

  16. 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

  17. 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

    Terahertz absorption spectra have been recorded for the weakly bound CO2–H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit...... 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...

  18. Durabilidad natural y descripción anatómica de la madera de la especie Caryodaphnopsis cogolloi Van der Werf

    OpenAIRE

    César Polanco Tapia; Jenny Caicedo Velásquez; Diego Beltrán Hernandez

    2014-01-01

    Se realizó la descripción anatómica de la madera de la especie Caryodaphnopsis cogolloi van der Werff., describiendo las principales características xilológicas de la especie, identificadas en los planos transversal y longitudinal (tangencial y radial) de la madera. Además, se determinó la durabilidad natural de la especie Caryodaphnopsis cogolloi Van der Werff mediante el ensayo acelerado de laboratorio, utilizando las metodologías soil block, establecida por la norma NTC 1127, y agar block,...

  19. 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

  20. A van der Waals DFT study of PtH{sub 2} systems absorbed on pristine and defective graphene

    Energy Technology Data Exchange (ETDEWEB)

    López-Corral, Ignacio [Instituto de Química del Sur (INQUISUR), UNS-CONICET, Av. Alem 1253, B8000 Bahía Blanca (Argentina); Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, B8000 Bahía Blanca (Argentina); Piriz, Sebastián; Faccio, Ricardo [Centro NanoMat/DETEMA, Facultad de Química, Universidad de la República, Montevideo (Uruguay); Centro Interdisciplinario de Nanotecnología, Química y Física de Materiales (CINQUIFIMA), Facultad de Química, Universidad de la República, Montevideo (Uruguay); Juan, Alfredo, E-mail: cajuan@uns.edu.ar [Instituto de Física del Sur (IFISUR), UNS-CONICET, Av. Alem 1253, B8000 Bahía Blanca (Argentina); Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000 Bahía Blanca (Argentina); Avena, Marcelo [Instituto de Química del Sur (INQUISUR), UNS-CONICET, Av. Alem 1253, B8000 Bahía Blanca (Argentina); Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, B8000 Bahía Blanca (Argentina)

    2016-09-30

    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{sub 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{sub 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{sub 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.

  1. V2O5: A 2D van der Waals Oxide with Strong In-Plane Electrical and Optical Anisotropy.

    Science.gov (United States)

    Sucharitakul, Sukrit; Ye, Gaihua; Lambrecht, Walter R L; Bhandari, Churna; Gross, Axel; He, Rui; Poelman, Hilde; Gao, Xuan P A

    2017-07-19

    V2O5 with a layered van der Waals (vdW) structure has been widely studied because of the material's potential in applications such as battery electrodes. In this work, microelectronic devices were fabricated to study the electrical and optical properties of mechanically exfoliated multilayered V2O5 flakes. Raman spectroscopy was used to determine the crystal structure axes of the nanoflakes and revealed that the intensities of the Raman modes depend strongly on the relative orientation between the crystal axes and the polarization directions of incident/scattered light. Angular dependence of four-probe resistance measured in the van der Pauw (vdP) configuration revealed an in-plane anisotropic resistance ratio of ∼100 between the a and b crystal axes, the largest in-plane transport anisotropy effect experimentally reported for two-dimensional (2D) materials to date. This very large resistance anisotropic ratio is explained by the nonuniform current flow in the vdP measurement and an intrinsic mobility anisotropy ratio of 10 between the a and b crystal axes. Room-temperature electron Hall mobility up to 7 cm2/(V s) along the high-mobility direction was obtained. This work demonstrates V2O5 as a layered 2D vdW oxide material with strongly anisotropic optical and electronic properties for novel applications.

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

    Energy Technology Data Exchange (ETDEWEB)

    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/sup 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/sup 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.

  3. Emergence of Interfacial Polarons from Electron-Phonon Coupling in Graphene/h-BN van der Waals Heterostructures.

    Science.gov (United States)

    Chen, Chaoyu; Avila, José; Wang, Shuopei; Wang, Yao; Mucha-Kruczyński, Marcin; Shen, Cheng; Yang, Rong; Nosarzewski, Benjamin; Devereaux, Thomas P; Zhang, Guangyu; Asensio, Maria Carmen

    2018-02-14

    van der Waals heterostructures, vertical stacks of layered materials, offer new opportunities for novel quantum phenomena which are absent in their constituent components. Here we report the emergence of polaron quasiparticles at the interface of graphene/hexagonal boron nitride (h-BN) heterostructures. Using nanospot angle-resolved photoemission spectroscopy, we observe zone-corner replicas of h-BN valence band maxima, with energy spacing coincident with the highest phonon energy of the heterostructure, an indication of Fröhlich polaron formation due to forward-scattering electron-phonon coupling. Parabolic fitting of the h-BN bands yields an effective mass enhancement of ∼2.3, suggesting an intermediate coupling strength. Our theoretical simulations based on Migdal-Eliashberg theory corroborate the experimental results, allowing the extraction of microscopic physical parameters. Moreover, renormalization of graphene π-band is observed due to the hybridization with the h-BN band. Our work generalizes the polaron study from transition metal oxides to van der Waals heterostructures with higher material flexibility, highlighting interlayer coupling as an extra degree of freedom to explore emergent phenomena.

  4. Optical spectroscopy of excited exciton states in MoS2 monolayers in van der Waals heterostructures

    Science.gov (United States)

    Robert, C.; Semina, M. A.; Cadiz, F.; Manca, M.; Courtade, E.; Taniguchi, T.; Watanabe, K.; Cai, H.; Tongay, S.; Lassagne, B.; Renucci, P.; Amand, T.; Marie, X.; Glazov, M. M.; Urbaszek, B.

    2018-01-01

    The optical properties of MoS2 monolayers are dominated by excitons, but for spectrally broad optical transitions in monolayers exfoliated directly onto SiO2 substrates detailed information on excited exciton states is inaccessible. Encapsulation in hexagonal boron nitride (hBN) allows approaching the homogenous exciton linewidth, but interferences in the van der Waals heterostructures make direct comparison between transitions in optical spectra with different oscillator strength more challenging. Here we reveal in reflectivity and in photoluminescence excitation spectroscopy the presence of excited states of the A exciton in MoS2 monolayers encapsulated in hBN layers of calibrated thickness, allowing us to extrapolate an exciton binding energy of ≈220 meV. We theoretically reproduce the energy separations and oscillator strengths measured in reflectivity by combining the exciton resonances calculated for a screened two-dimensional Coulomb potential with transfer matrix calculations of the reflectivity for the van der Waals structure. Our analysis shows a very different evolution of the exciton oscillator strength with principal quantum number for the screened Coulomb potential as compared to the ideal two-dimensional hydrogen model.

  5. Multimodal Nonlinear Optical Imaging of MoS₂ and MoS₂-Based van der Waals Heterostructures.

    Science.gov (United States)

    Li, Dawei; Xiong, Wei; Jiang, Lijia; Xiao, Zhiyong; Golgir, Hossein Rabiee; Wang, Mengmeng; Huang, Xi; Zhou, Yunshen; Lin, Zhe; Song, Jingfeng; Ducharme, Stephen; Jiang, Lan; Silvain, Jean-Francois; Lu, Yongfeng

    2016-03-22

    van der Waals layered structures, notably the transitional metal dichalcogenides (TMDs) and TMD-based heterostructures, have recently attracted immense interest due to their unique physical properties and potential applications in electronics, optoelectronics, and energy harvesting. Despite the recent progress, it is still a challenge to perform comprehensive characterizations of critical properties of these layered structures, including crystal structures, chemical dynamics, and interlayer coupling, using a single characterization platform. In this study, we successfully developed a multimodal nonlinear optical imaging method to characterize these critical properties of molybdenum disulfide (MoS2) and MoS2-based heterostructures. Our results demonstrate that MoS2 layers exhibit strong four-wave mixing (FWM), sum-frequency generation (SFG), and second-harmonic generation (SHG) nonlinear optical characteristics. We believe this is the first observation of FWM and SFG from TMD layers. All three kinds of optical nonlinearities are sensitive to layer numbers, crystal orientation, and interlayer coupling. The combined and simultaneous SHG/SFG-FWM imaging not only is capable of rapid evaluation of crystal quality and precise determination of odd-even layers but also provides in situ monitoring of the chemical dynamics of thermal oxidation in MoS2 and interlayer coupling in MoS2-graphene heterostructures. This method has the advantages of versatility, high fidelity, easy operation, and fast imaging, enabling comprehensive characterization of van der Waals layered structures for fundamental research and practical applications.

  6. Van der Waals heterojunction diode composed of WS2 flake placed on p-type Si substrate

    Science.gov (United States)

    Aftab, Sikandar; Farooq Khan, M.; Min, Kyung-Ah; Nazir, Ghazanfar; Afzal, Amir Muhammad; Dastgeer, Ghulam; Akhtar, Imtisal; Seo, Yongho; Hong, Suklyun; Eom, Jonghwa

    2018-01-01

    P–N junctions represent the fundamental building blocks of most semiconductors for optoelectronic functions. This work demonstrates a technique for forming a WS2/Si van der Waals junction based on mechanical exfoliation. Multilayered WS2 nanoflakes were exfoliated on the surface of bulk p-type Si substrates using a polydimethylsiloxane stamp. We found that the fabricated WS2/Si p–n junctions exhibited rectifying characteristics. We studied the effect of annealing processes on the performance of the WS2/Si van der Waals p–n junction and demonstrated that annealing improved its electrical characteristics. However, devices with vacuum annealing have an enhanced forward-bias current compared to those annealed in a gaseous environment. We also studied the top-gate-tunable rectification characteristics across the p–n junction interface in experiments as well as density functional theory calculations. Under various temperatures, Zener breakdown occurred at low reverse-bias voltages, and its breakdown voltage exhibited a negative coefficient of temperature. Another breakdown voltage was observed, which increased with temperature, suggesting a positive coefficient of temperature. Therefore, such a breakdown can be assigned to avalanche breakdown. This work demonstrates a promising application of two-dimensional materials placed directly on conventional bulk Si substrates.

  7. 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.

  8. All-Printable ZnO Quantum Dots/Graphene van der Waals Heterostructures for Ultrasensitive Detection of Ultraviolet Light.

    Science.gov (United States)

    Gong, Maogang; Liu, Qingfeng; Cook, Brent; Kattel, Bhupal; Wang, Ti; Chan, Wai-Lun; Ewing, Dan; Casper, Matthew; Stramel, Alex; Wu, Judy Z

    2017-04-25

    In ZnO quantum dot/graphene heterojunction photodetectors, fabricated by printing quantum dots (QDs) directly on the graphene field-effect transistor (GFET) channel, the combination of the strong quantum confinement in ZnO QDs and the high charge mobility in graphene allows extraordinary quantum efficiency (or photoconductive gain) in visible-blind ultraviolet (UV) detection. Key to the high performance is a clean van der Waals interface to facilitate an efficient charge transfer from ZnO QDs to graphene upon UV illumination. Here, we report a robust ZnO QD surface activation process and demonstrate that a transition from zero to extraordinarily high photoresponsivity of 9.9 × 10 8 A/W and a photoconductive gain of 3.6 × 10 9 can be obtained in ZnO QDs/GFET heterojunction photodetectors, as the ZnO QDs surface is systematically engineered using this process. The high figure-of-merit UV detectivity D* in exceeding 1 × 10 14 Jones represents more than 1 order of magnitude improvement over the best reported previously on ZnO nanostructure-based UV detectors. This result not only sheds light on the critical role of the van der Waals interface in affecting the optoelectronic process in ZnO QDs/GFET heterojunction photodetectors but also demonstrates the viability of printing quantum devices of high performance and low cost.

  9. Low-Frequency Electronic Noise in Quasi-1D TaSe3van der Waals Nanowires.

    Science.gov (United States)

    Liu, Guanxiong; Rumyantsev, Sergey; Bloodgood, Matthew A; Salguero, Tina T; Shur, Michael; Balandin, Alexander A

    2017-01-11

    We report results of investigation of the low-frequency electronic excess noise in quasi-1D nanowires of TaSe 3 capped with quasi-2D h-BN layers. Semimetallic TaSe 3 is a quasi-1D van der Waals material with exceptionally high breakdown current density. It was found that TaSe 3 nanowires have lower levels of the normalized noise spectral density, S I /I 2 , compared to carbon nanotubes and graphene (I is the current). The temperature-dependent measurements revealed that the low-frequency electronic 1/f noise becomes the 1/f 2 type as temperature increases to ∼400 K, suggesting the onset of electromigration (f is the frequency). Using the Dutta-Horn random fluctuation model of the electronic noise in metals, we determined that the noise activation energy for quasi-1D TaSe 3 nanowires is approximately E P ≈ 1.0 eV. In the framework of the empirical noise model for metallic interconnects, the extracted activation energy, related to electromigration is E A = 0.88 eV, consistent with that for Cu and Al interconnects. Our results shed light on the physical mechanism of low-frequency 1/f noise in quasi-1D van der Waals semimetals and suggest that such material systems have potential for ultimately downscaled local interconnect applications.

  10. Layer-Controlled Chemical Vapor Deposition Growth of MoS2 Vertical Heterostructures via van der Waals Epitaxy.

    Science.gov (United States)

    Samad, Leith; Bladow, Sage M; Ding, Qi; Zhuo, Junqiao; Jacobberger, Robert M; Arnold, Michael S; Jin, Song

    2016-07-26

    The fascinating semiconducting and optical properties of monolayer and few-layer transition metal dichalcogenides, as exemplified by MoS2, have made them promising candidates for optoelectronic applications. Controllable growth of heterostructures based on these layered materials is critical for their successful device applications. Here, we report a direct low temperature chemical vapor deposition (CVD) synthesis of MoS2 monolayer/multilayer vertical heterostructures with layer-controlled growth on a variety of layered materials (SnS2, TaS2, and graphene) via van der Waals epitaxy. Through precise control of the partial pressures of the MoCl5 and elemental sulfur precursors, reaction temperatures, and careful tracking of the ambient humidity, we have successfully and reproducibly grown MoS2 vertical heterostructures from 1 to 6 layers over a large area. The monolayer MoS2 heterostructure was verified using cross-sectional high resolution transmission electron microscopy (HRTEM) while Raman and photoluminescence spectroscopy confirmed the layer-controlled MoS2 growth and heterostructure electronic interactions. Raman, photoluminescence, and energy dispersive X-ray spectroscopy (EDS) mappings verified the uniform coverage of the MoS2 layers. This reaction provides an ideal method for the scalable layer-controlled growth of transition metal dichalcogenide heterostructures via van der Waals epitaxy for a variety of optoelectronic applications.

  11. Efficient Carrier-to-Exciton Conversion in Field Emission Tunnel Diodes Based on MIS-Type van der Waals Heterostack.

    Science.gov (United States)

    Wang, Shunfeng; Wang, Junyong; Zhao, Weijie; Giustiniano, Francesco; Chu, Leiqiang; Verzhbitskiy, Ivan; Zhou Yong, Justin; Eda, Goki

    2017-08-09

    We report on efficient carrier-to-exciton conversion and planar electroluminescence from tunnel diodes based on a metal-insulator-semiconductor (MIS) van der Waals heterostack consisting of few-layer graphene (FLG), hexagonal boron nitride (hBN), and monolayer tungsten disulfide (WS 2 ). These devices exhibit excitonic electroluminescence with extremely low threshold current density of a few pA·μm -2 , which is several orders of magnitude lower compared to the previously reported values for the best planar EL devices. Using a reference dye, we estimate the EL quantum efficiency to be ∼1% at low current density limit, which is of the same order of magnitude as photoluminescence quantum yield at the equivalent excitation rate. Our observations reveal that the efficiency of our devices is not limited by carrier-to-exciton conversion efficiency but by the inherent exciton-to-photon yield of the material. The device characteristics indicate that the light emission is triggered by injection of hot minority carriers (holes) to n-doped WS 2 by Fowler-Nordheim tunneling and that hBN serves as an efficient hole-transport and electron-blocking layer. Our findings offer insight into the intelligent design of van der Waals heterostructures and avenues for realizing efficient excitonic devices.

  12. InGaAs Nanomembrane/Si van der Waals Heterojunction Photodiodes with Broadband and High Photoresponsivity.

    Science.gov (United States)

    Um, Doo-Seung; Lee, Youngsu; Lim, Seongdong; Park, Jonghwa; Yen, Wen-Chun; Chueh, Yu-Lun; Kim, Hyung-Jun; Ko, Hyunhyub

    2016-10-05

    Development of broadband photodetectors is of great importance for applications in high-capacity optical communication, night vision, and biomedical imaging systems. While heterostructured photodetectors can expand light detection range, fabrication of heterostructures via epitaxial growth or wafer bonding still faces significant challenges because of problems such as lattice and thermal mismatches. Here, a transfer printing technique is used for the heterogeneous integration of InGaAs nanomembranes on silicon semiconductors and thus the formation of van der Waals heterojunction photodiodes, which can enhance the spectral response and photoresponsivity of Si photodiodes. Transfer-printed InGaAs nanomembrane/Si heterojunction photodiode exhibits a high rectification ratio (7.73 × 10 4 at ±3 V) and low leakage current (7.44 × 10 -5 A/cm 2 at -3 V) in a dark state. In particular, the photodiode shows high photoresponsivities (7.52 and 2.2 A W -1 at a reverse bias of -3 V and zero bias, respectively) in the broadband spectral range (400-1250 nm) and fast rise-fall response times (13-16 ms), demonstrating broadband and fast photodetection capabilities. The suggested III-V/Si van der Waals heterostructures can be a robust platform for the fabrication of high-performance on-chip photodetectors compatible with Si integrated optical chips.

  13. When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures.

    Science.gov (United States)

    Gobbi, Marco; Orgiu, Emanuele; Samorì, Paolo

    2018-02-14

    van der Waals heterostructures, composed of vertically stacked inorganic 2D materials, represent an ideal platform to demonstrate novel device architectures and to fabricate on-demand materials. The incorporation of organic molecules within these systems holds an immense potential, since, while nature offers a finite number of 2D materials, an almost unlimited variety of molecules can be designed and synthesized with predictable functionalities. The possibilities offered by systems in which continuous molecular layers are interfaced with inorganic 2D materials to form hybrid organic/inorganic van der Waals heterostructures are emphasized. Similar to their inorganic counterpart, the hybrid structures have been exploited to put forward novel device architectures, such as antiambipolar transistors and barristors. Moreover, specific molecular groups can be employed to modify intrinsic properties and confer new capabilities to 2D materials. In particular, it is highlighted how molecular self-assembly at the surface of 2D materials can be mastered to achieve precise control over position and density of (molecular) functional groups, paving the way for a new class of hybrid functional materials whose final properties can be selected by careful molecular design. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. 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.

  15. Mathematical models for the van der Waals force and capillary force between a rough particle and surface.

    Science.gov (United States)

    You, Siming; Wan, Man Pun

    2013-07-23

    The capability of predicting the adhesion forces between a rough particle and surface including the van der Waals force and capillary force is important for modeling various processes involving particle surface retention and resuspension. On the basis of the fractal theory describing the behavior of multiple roughness scales and the Gaussian roughness distribution, a set of mathematical models for the van der Waals force and capillary force is proposed. The proposed models provide the adhesion force predictions in good agreement with the existing experimental data and converge to the previous classical solutions of the adhesion forces between a smooth particle and surface as the roughness goes to zero. The influences of roughness for the combination of particle and surface, relative humidity (RH), contact angle, and Hurst exponent toward the adhesion forces are examined using the proposed models. The decline mode of the adhesion force with surface roughness and contact angle, as well as the increase mode with RH and the Hurst exponent are reasonably predicted by the proposed models. The comparison between the proposed models and those from the existing studies is also performed, which shows the similarities and differences between the proposed models and the existing models.

  16. Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formation.

    Science.gov (United States)

    Sleiman, Chantal; González, Sergio; Klippenstein, Stephen J; Talbi, Dahbia; El Dib, Gisèle; Canosa, André

    2016-06-01

    The gas phase reaction between the CN radical and acetonitrile CH3CN was investigated experimentally, at low temperatures, with the CRESU apparatus and a slow flow reactor to explore the temperature dependence of its rate coefficient from 354 K down to 23 K. Whereas a standard Arrhenius behavior was found at T > 200 K, indicating the presence of an activation barrier, a dramatic increase in the rate coefficient by a factor of 130 was observed when the temperature was decreased from 168 to 123 K. The reaction was found to be pressure independent at 297 K unlike the experiments carried out at 52 and 132 K. The work was complemented by ab initio transition state theory based master equation calculations using reaction pathways investigated with highly accurate thermochemical protocols. The role of collisional stabilization of a CNCH3CN van der Waals complex and of tunneling induced H atom abstractions were also considered. The experimental pressure dependence at 52 and 132 K is well reproduced by the theoretical calculations provided that an anharmonic state density is considered for the van der Waals complex CH3CNCN and its Lennard-Jones radius is adjusted. Furthermore, these calculations indicate that the experimental observations correspond to the fall-off regime and that tunneling remains small in the low-pressure regime. Hence, the studied reaction is essentially an association process at very low temperature. Implications for the chemistry of interstellar clouds and Titan are discussed.

  17. Fusie veilingen nodig tegenover schaalvergroting teelt en handel (interview met Cindy van der Zwet)

    NARCIS (Netherlands)

    Wubben, E.F.M.

    2007-01-01

    Een flinke veiling tegenover grote telers- en handelsblokken is niet verkeerd volgens Emiel Wubben van de Wageningen Universiteit. Als bedrijfkundige volgt hij de fusie op de voet . “Als de veilingen niet fuseren worden ze een speelbal in plaats van een mechanisme”, voorspelt hij. Een fusie is

  18. A Initio Study of Triatomic Open Shell Van Der Waals Complexes

    Science.gov (United States)

    Schnupf, Udo

    Three sets of new ab initio potential energy surfaces (PES's) are reported for the interaction of a rare gas atom with an open-shell diatomic. The first set of new ab initio PES's are given for the interaction of Ne with the CH radical in its ground state (X ^2 Pi) and first three excited doublet states (A ^2Delta, B ^2 Sigma{-}, C ^2Sigma +). These PES's are based on Davidson corrected multi-configuration interaction calculations. The second set of PES's reported are for the interaction of He, Ne and Kr with OH radical in its ground (X, ^2 Pi) and first excited state (A, ^2 Sigma^+). The OH(X, A)-Rg (Rg = He, Ne, Kr) have been calculated using the coupled electron pair approximation (CEPA). In the case of the OH(X, A) -Kr complex, results of calculations with an all-electron basis set and core-potential for Kr are presented. Calculated vibrational energy intervals for OH(D) -Ar and OH(D)-Kr (^2Sigma^+ , nu = 0 and 1) based on exact vibrational calculations for zero total angular momentum, and a centrifugal sudden approximation for J = 1 are presented. A modification of a previous potential surface for the OH(A) -Ar nu = 0 complex (J. M. Bowman et al., J. Phys. Chem., 94, 2226 (1990)) is made to include explicit OH(D) vibrational dependence. By a trial-and -error procedure the potential parameters, for both potential energy surfaces, are optimized to give good agreement with the experiment for the vibrational energy intervals. Rotation constants are also calculated and are in good agreement with the experiment. Vibrational wavefunctions are presented which serve to explain an interesting inverse isotope effect in the van der Waals stretching intervals. For the OH(D) -Kr A-state complex isotope shifts have also been calculated and found to be in good agreement with the experiment. The calculated vibrational intervals, isotope shifts and rotational constants for the OH-Kr (A, v = 0) are also compared to those calculated from previously reported OH-Kr (A ^2Sigma^+) ab

  19. 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...

  20. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3and other III2-VI3van der Waals materials.

    Science.gov (United States)

    Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

    2017-04-07

    Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2 Se 3 and other III 2 -VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2 Se 3 /graphene, exhibiting a tunable Schottky barrier, and In 2 Se 3 /WSe 2 , showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.