WorldWideScience

Sample records for c-60 molecule adsorbed

  1. Spectroscopic observations of the displacement dynamics of physically adsorbed molecules-CO on C60

    Science.gov (United States)

    Yuan, Chunqing; Yates, John T.

    2016-10-01

    In this paper, we observed physically adsorbed CO molecules on C60 surface being displaced by impinging noble gas atoms (He, Ne, Ar, Kr), either through a dynamic displacement process or an exothermic replacement process, depending on their adsorption energies. This displacement mechanism could shift from one to the other depending on the surface coverage and temperature. Furthermore, rotational energy of the impinging molecules may also contribute to the dynamic displacement process by supplying additional energy.

  2. Controlled contact to a C-60 molecule

    DEFF Research Database (Denmark)

    Neel, N.; Kröger, J.; Limot, L.;

    2007-01-01

    The tip of a low-temperature scanning tunneling microscope is approached towards a C-60 molecule adsorbed at a pentagon-hexagon bond on Cu(100) to form a tip-molecule contact. The conductance rapidly increases to approximate to 0.25 conductance quanta in the transition region from tunneling...

  3. Electronic structure and electrical transport characteristics of C60, 2C60 and 4C60 fullerene molecules

    Institute of Scientific and Technical Information of China (English)

    SHEN Haijun; MU Xiancai

    2007-01-01

    The extended Hückel method and the Green's function method were used to calculate the electronic struc-ture and electrical transport of Au electrode-C60,2C60 or 4C60 fullerene-Au electrode systems.Furthermore,their electronic structure and electrical transport characteristics were com-pared and analyzed.The results show that (I) owing to the contact with the Au electrodes,the C60,2C60 and 4C60 mole-cules change in their electronic structures ignificantly,and their energy gaps between LUMO and HOMO are narrow;(ii) the bonding between C60,2C60 or 4C60 fullerene and Au electrodes is partially covalent and partially electrovalent;and (iii) the conductance of the three fullerenes conforms to the order of C60>2C60>4C60.

  4. Transport properties of individual C60-molecules

    International Nuclear Information System (INIS)

    Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the  sp2-hybridization into an  sp3-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model

  5. Transport properties of individual C60-molecules

    Science.gov (United States)

    Géranton, G.; Seiler, C.; Bagrets, A.; Venkataraman, L.; Evers, F.

    2013-12-01

    Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the sp2-hybridization into an sp3-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model.

  6. Hindered rotation of a copper phthalocyanine molecule on C60 : Experiments and molecular mechanics calculations

    NARCIS (Netherlands)

    Fendrich, M.; Wagner, Th.; Stöhr, M.; Möller, R.

    2006-01-01

    If copper phthalocyanine (CuPc) molecules are deposited on a Au(111) surface covered with a monolayer of C60, the molecules are found to adsorb individually onto the close-packed layer of C60. As the adsorption site of the CuPc is not symmetric with respect to the underlying C60 layer, the CuPc mole

  7. An ab initio study of the field-induced position change of a C-60 molecule adsorbed on a gold tip

    DEFF Research Database (Denmark)

    Stadler, Robert; Kubatkin, Sergey; Bjørnholm, Thomas

    2007-01-01

    lightning rod effect which might explain the switching between configurations found in experiments. We also analyse our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60...

  8. An ab initio study of the field-induced position change of a C60 molecule adsorbed on a gold tip

    DEFF Research Database (Denmark)

    Stadler, Robert; Kubatkin, S.; Bjørnholm, Thomas

    2007-01-01

    lightning rod effect which might explain the switching between configurations found in experiments. We also analyse our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60...

  9. Calculation of images of oriented C_60 molecules using molecular orbital theory

    OpenAIRE

    Hands, Ian D; Dunn, Janette L; Bates, Colin A.

    2010-01-01

    Using Hückel molecular-orbital theory, images are created to represent the electron distributions expected for a C60 molecule adsorbed on a substrate. Three different orientations of the C60 molecule on the substrate are considered. The effect of the interaction of the molecule with the substrate is treated purely from the basis of symmetry using group theoretical methods. The resulting electron distributions are then used to generate idealized images which represent how the molec...

  10. Quantum Theory for Large Molecules $C_{60}$ Diffraction

    CERN Document Server

    Wu, Xiang-Yao; Liu, Xiao-Jing; Ba, Nuo; Wu, Yi-Heng; Tang, Hou-Li; Wang, Jing; Zhang, Si-Qi

    2011-01-01

    Diffraction phenomena of large molecules have been studied in many experiments, and these experiments are described by many theoretical works. In this paper, we study $C_{60}$ molecules single and double-slit diffraction with quantum theory approach, and we pay close attention to the $C_{60}$ diffraction experiment carried out by A.Zeilinger et.at in 1999. In double-slit diffraction, we consider the decoherence effect, and find the theoretical results are good agreement with experimental data.

  11. Structure and dynamics of C60 molecules on Au(111)

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Heekeun [Penn State University; Schwarze, A [Penn State University; Diehl, R D [Penn State University; Pussi, K [Lappeenranta University of Technology; Colombier, A [Universite de Lorraine; Gaudry, E. [Universite de Lorraine; Ledieu, J [Universite de Lorraine; McGuirk, G M [Universite de Lorraine; Serkovic Loli, L N [Universite de Lorraine; Fournee, V [Universite de Lorraine; Wang, Lin-Lin [Ames Laboratory; Schull, G [Universite de Strasbourg; Berndt, R [Christian-Albrechts-Universitt zu Kiel

    2014-06-01

    Earlier studies of C60 adsorption on Au(111) reported many interesting and complex features. We have performed coordinated low-energy electron diffraction, scanning tunneling microscopy (STM), and density functional theory studies to elucidate some of the details of the monolayer commensurate (2√3 × 2√3)R30° phase. We have identified the adsorption geometries of the two states that image as dim and bright in STM. These consist of a C60 molecule with a hexagon side down in a vacancy (hex-vac) and a C60 molecule with a carbon-carbon 6:6 bond down on a top site (6:6-top), respectively. We have studied the detailed geometries of these states and find that there is little distortion of the C60 molecules, but there is a rearrangement of the substrate near the C60 molecules. The two types of molecules differ in height, by about 0.7 Å, which accounts for most of the difference in their contrast in the STM images. The monolayer displays dynamical behavior, in which the molecules flip from bright to dim, and vice versa. We interpret this flipping as the result of the diffusion of vacancies in the surface layers of the substrate. Our measurements of the dynamics of this flipping from one state to the other indicate that the activation energy is 0.66 ± 0.03 eV for flips that involve nearest-neighbor C60 molecules, and 0.93 ± 0.03 for more distant flips. Based on calculated activation energies for vacancies diffusing in Au, we interpret these to be a result of surface vacancy diffusion and bulk vacancy diffusion. These results are compared to the similar system of Ag(111)-(2√3 × 2√3)R30°-C60. In both systems, the formation of the commensurate C60 monolayer produces a large number of vacancies in the top substrate layer that are highly mobile, effectively melting the interfacial metal layer at temperatures well below their normal melting temperatures.

  12. The nano-science of C60 molecule

    Directory of Open Access Journals (Sweden)

    2002-06-01

    Full Text Available   Over the past few years, nano-science and its associated nano-technology have emerged into prominence in research instiutions across the world. They have brought about new scientific and engineering paradigms, allowing for the manipulation of single atoms and molecules, designing and fabricating new materials, atom-by-atom, and devices that operate on significantly reduced time and length scales. One important area of research in nano-science and nano-technology is carbon-based physics in the form of fullerene physics. The C60 molecule, and other cage-like fullerenes, together with carbon nanotubes provide objects that can be combined to generate three-dimensional functional structures for use in the anticipated nano-technology of future. The unique properties of C60 can also be exploited in designing nano-phase thin films with applications in nanoscopic device technology and processes such as nano-lithography. This requires a deep understanding of the highly complex process of adsorption of this molecule on a variety of substrates. We review the field of nano-scale nucleation and growth of C60 molecules on some of the technologically important substrates. In addition to experimental results, the results of a set of highly accurate computational simulations are also reported.

  13. Interfacial and intermolecular interactions determining the rotational orientation of C60 adsorbed on Au(111)

    Science.gov (United States)

    Paßens, Michael; Karthäuser, Silvia

    2015-12-01

    Close-packed monolayers of fullerenes on metallic substrates are very rich systems with respect to their rotational degrees of freedom and possible interactions with different adsorption sites or next neighbours. In this connection, we report in detail on the (2√3 × 2√3)R30°-superstructure of C60 with respect to the Au(111)-surface. We use molecular orbital imaging in systematic UHV-STM studies to reveal the delicate balance of interfacial and intermolecular interactions in this system. Thus, bright C60-molecules in 5:6-top and 6:6-top geometries are observed depending on the respective next neighbours. Moreover, tiny changes in the appearance of the unoccupied molecular orbitals of dim C60-molecules in hex-vac positions are identified which are caused by the respective interaction with the facets surrounding the Au-vacancy.

  14. Electron ionization of superfluid helium nanodroplets doped with C60 and small molecules

    International Nuclear Information System (INIS)

    Helium droplets were co-doped with C60 and ammonia, water or carbon dioxide and the resulting cluster size distributions of the produced cationic complexes are presented. Mass spectra obtained by electron ionization were recorded with high mass resolution of m/Δm ∼ 6000 (FWHM). Series of C60(H2O)n+, C60(NH3)n+ and C60(CO2)n+ complexes for n up to 20 molecules attached to the C60 were observed among other cations. For C60-water cluster ions, the resulting size distribution revealed magic numbers for n=4 and n=7 water molecules attached to the fullerene. Ionic C60-ammonia complexes showed an enhanced stability in the cluster size distribution for n=4 ammonia molecules attached as well. However, no intensity anomalies were observed for larger n. For the nonpolar carbon dioxide, no magic numbers were found in the cluster size distribution of C60(CO2)n+. These findings suggest that single carbon dioxide molecules are homogeneously distributed on the C60; in contrast to ammonia and water, where clusters are attached to the fullerene. In addition, dehydrogenation and protonation reactions of water and ammonia clusters on C60 were observed in the present study.

  15. Doubly-charged Negative Ion of C60 Molecule

    CERN Document Server

    Msezane, A Z

    2016-01-01

    Within the Dirac- and Lorentz-bubble potential models an electronic structure of the doubly-charged negative ion has been studied by a variational method. It is shown that even in the first approximation of this method when a trial wave function of the two electrons is represented as a product of one-electron functions the total energy of the system is negative, a manifestation of the existence of a stable state of the doubly-charged negative ion in these models. The second electron affinity of C60 according to estimation is about 1 eV. The photodetachment cross sections of this ion have been calculated as well. Near threshold behavior of cross section is found to exhibit peculiar and interesting behavior. The first cross section accompanied by the transformation of the doubly-charged negative ion into a singly-charged one is exponentially small near the process threshold. The second cross section corresponds to the photodetachment of a singly-charged ion; it increases at the threshold as a power function of ...

  16. Direct observation of hindered eccentric rotation of an individual molecule : Cu-phthalocyanine on C60

    NARCIS (Netherlands)

    Stöhr, Meike; Wagner, T; Gabriel, M; Weyers, B; Moller, R

    2002-01-01

    Individual Cu-phthalocyanine molecules have been investigated by scanning tunnel microscopy on a closed packed film of C-60 at various temperatures. The molecules are found to bind asymmetrically to one C-60. While they remain in one position at low temperature, they can hop between six equivalent p

  17. STM study of C60F18 high dipole moment molecules on Au(111)

    Science.gov (United States)

    Bairagi, K.; Bellec, A.; Chumakov, R. G.; Menshikov, K. A.; Lagoute, J.; Chacon, C.; Girard, Y.; Rousset, S.; Repain, V.; Lebedev, A. M.; Sukhanov, L. P.; Svechnikov, N. Yu.; Stankevich, V. G.

    2015-11-01

    Scanning tunneling microscopy and spectroscopy studies of C60F18 molecules deposited on Au(111) are reported and compared to C60 molecules both at liquid helium temperature and room temperature (RT). Whereas adsorption and electronic properties of C60F18 single molecules were studied at low temperature (LT), self-assemblies were investigated at RT. In both cases, the fluorine atoms of the C60F18 molecules are pointed towards the surface. Individual C60F18 molecules on Au(111) have a HOMO-LUMO gap of 2.9 eV. The self-assembled islands exhibit a close-packed hexagonal lattice with amorphous borders. The comparison with C60 molecules clearly demonstrates the influence of the C60F18 electric dipole moment (EDM) on the electronic properties of single molecules and on the thermodynamics of self-assembled islands. Besides, the apparent height value of a separate molecule increases in a self-assembly environment as a result of a depolarization phenomenon.

  18. Fluorescence and phosphorescence from individual C$_{60}$ molecules excited by local electron tunneling

    OpenAIRE

    Ćavar, Elizabeta; Blüm, Marie-Christine; Pivetta, Marina; Patthey, François; Chergui, Majed; Schneider, Wolf-Dieter

    2005-01-01

    Using the highly localized current of electrons tunneling through a double barrier Scanning Tunneling Microscope (STM) junction, we excite luminescence from a selected C$_{60}$ molecule in the surface layer of fullerene nanocrystals grown on an ultrathin NaCl film on Au(111). In the observed luminescence fluorescence and phosphorescence spectra, pure electronic as well as vibronically induced transitions of an individual C$_{60}$ molecule are identified, leading to unambiguous chemical recogn...

  19. Orientational Order of C60 Molecules in Low-dimensional Lattices

    Institute of Scientific and Technical Information of China (English)

    Hou Jianguo

    2002-01-01

    The orientational order is an important concept of the materials composed of large molecules or clusters. Using high-resolution scanning tunneling microscopy, we have studied the orientational order of two kinds of typical low-dimensional C60 lattices: two-dimensional molecules array and C60(111) multi-layer film surface. Due to the change of the crystal field, their orientational orders are distinctly different from those in bulk system, and some unique phenomena appear.

  20. STM study on one-dimensional cluster formation processes of Y rate at C82 and C60 molecules

    International Nuclear Information System (INIS)

    Using scanning tunneling microscopy (STM), we have studied cluster formation processes of fullerene molecules adsorbed on the Cu(111) 1 x 1 surface. We used two endohedral metallofullerenes; Y rate at C82 and Gd rate at C82, and pristine C60. All adsorbed molecules are observed at step edges of the surface, and thus their processes can be treated with a model of one-dimensional cluster formation. When small amounts of molecules are deposited on the surface, we found that the dimer is most abundant among the clusters of Y rate at C82 while monomers are dominant in the cases of Gd rate at C82 and C60. Since Y rate at C82 has an electronic spin while the others do not, we speculated that the preferred dimer formation of Y rate at C82 is owing to an interaction of the spin. Interaction energies among fullerene molecules were estimated based on a statistical analysis of the STM data. (orig.)

  1. Effect of doping of N and B atoms on thermoelectric properties of C60 molecule

    Indian Academy of Sciences (India)

    Mojtaba Yaghobi; Fazel Ardeshir Larijani

    2015-01-01

    In this work, the doping effect on the thermoelectric properties of the C60 molecule (fullerene) was studied by considering inelastic electron–phonon interactions. It is seen that the maximum value of thermal conductance (max) with respect to the molecules are max(C59N) < max(C60) < max(C59B). Also, the oscillatory behaviour of thermal conductance is dramatically dependent on the type of molecules. The values of figure of merit (ZT) against energy and with respect to the type of molecules are between 0.25 × 10−5 and 0.194 × 10−3 and effect of the type of molecules is small on the minimum value of ZT.

  2. The caged state of some small molecules in the C60 cage

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The potential energy curves of some small molecules, H2, N2, O2, F2, HF, CO and NO, in the caged state within C60 cage and in the free state have been calculated by the quantum-chemical method AM1. In this study, the focus is on the cage effect of C60, and the concept of caged state is put forward. The results show that the bond lengths in the caged states are not much different from those in their corresponding free states, but the bond intensities in the caged states are much greater than those in their corresponding free states.

  3. Temperature dependence of I-V characteristics of C60 molecule

    Directory of Open Access Journals (Sweden)

    SA Ketabi

    2010-06-01

    Full Text Available Making use of a generalized Green’s function technique and Landauer formalism, the temperature depended current-voltage (I-V characteristics of C60 molecule, sandwiched between two metallic electrodes are numerically investigated. In addition, the influence of the electron-phonon coupling strength on the electronic properties of the molecule is studied. The I-V characteristics of the molecule are determined in two temperature limits, T=3K and T=300K. Our results indicate that the molecule primarily acts as a semiconductor in lower temperatures but moves toward becoming an ohmic-like conductor when the temperature increased to the higher magnitudes.

  4. Small Molecules in C60 and C70: Which Complexes Could Be Stabilized?

    Science.gov (United States)

    Korona, Tatiana; Dodziuk, Helena

    2011-05-10

    The recent syntheses of complexes involving some small molecules in opened fullerenes and those of hydrogen molecule(s) in C60 and C70 are accompanied in the literature by numerous computations for endohedral fullerene complexes which cope with the problem of the stability of these complexes. In this contribution, stabilization energies of endohedral complexes of C60 and C70 with H2, N2, CO, HCN, H2O, H2S, NH3, CH4, CO2, C2H2, H2CO, and CH3OH guests have been estimated using symmetry-adapted perturbation theory, which, contrary to the standard DFT and some other approaches, correctly describes the dispersion contribution of the host-guest interactions. On the basis of these calculations, the endohedral complexes with all these guests were found stable in the larger fullerene, while the C60 cage was found too small to host the latter four molecules. Except for H2 and H2CO, a stabilization effect for most guests in the C60 cage is about 30 kJ/mol. For H2 and H2O guests, a typical supramolecular effect is observed; namely, the stabilization in the smaller cage is equal to or larger than that in the larger C70 host. Except for the water molecule where the induction interaction plays a non-negligible role, in all complexes the main stabilization effect comes from the dispersion interaction. The information on the stability of hypothetical endohedral fullerene complexes and physical factors contributing to it can be of importance in designing future experiments contributing to their applications.

  5. Jahn-Teller effects in molecules on surfaces with specific application to C_60

    OpenAIRE

    Hands, Ian D; Dunn, Janette L; Rawlinson, Catherine S.A.; Bates, Colin A.

    2010-01-01

    Scanning tunnelling microscopy (STM) is capable of imaging molecules adsorbed onto surfaces with su±cient resolution as to permit intramolecular features to be discerned. Therefore, imaging molecules subject to the Jahn-Teller (JT) effect could, in principle, yield valuable information about the vibronic coupling responsible for the JT effect. However, such an application is not without its complications. For example, the JT effect causes subtle, dynamic distortions of the molecule; but...

  6. Algebraic theory of endohedrally confined diatomic molecules: application to H$_2$@C$_{60}$

    CERN Document Server

    Fortunato, Lorenzo

    2016-01-01

    A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a $u(4)\\oplus u(3)$ dynamical algebra, combines the vibron model with an isotropic three dimensional oscillator. The first describes the internal roto-vibrations degrees of freedom of the molecule, while the second takes into account the confined molecule center-of-mass degrees of freedom. A resulting subalgebra chain is connected to the underlying physics and the model is applied to the prototypical case of H$_2$ caged in a fullerene molecule. The spectrum of the supramolecular complex H$_2$@C$_{60}$ is described with a few parameters and predictions for not yet detected levels are made. Our fits suggest that the quantum numbers of a few lines should be reassigned to obtain better agreement with data.

  7. Electrodynamical Forbiddance of the Strong Quadrupole Light-Molecule Interaction and Its Experimental Manifestation in Fullerene C60

    CERN Document Server

    Chelibanov, V P

    2016-01-01

    It is demonstrated that the forbidden lines, which must be present in the SERS, TERS and SEIRA spectra of molecules with sufficiently high symmetry, associated with a strong quadrupole light-molecule interaction, are absent in the fullerene C60. This result is an experimental manifestation of an electrodynamical forbiddance of the strong quadrupole light-molecule interaction, which must be not only in molecules with cubic symmetry groups, but in the fullerene C60 also.

  8. Gas phase ion-molecule reactions of buckminsterfullerene C60 with some small organic compounds in mass spectrometer

    Institute of Scientific and Technical Information of China (English)

    刘淑莹; 郭兴华; 刘子阳; 倪嘉缵

    1995-01-01

    In chemical ionization mass spectrometry (CIMS) gas phase C60+ or C60can react with fragment ions from three chloromethane and four multichloroethane molecular ions via ion-molecule reactions A dozen of gas-phase adduct ions of C60 are observed, and most of them contain chlorine atoms The results of the comparison and analysis show that the relative intensities of adduct ions are not directly proportional to the corresponding fragment ions in the MS of reagents,which implies that some fragment ions containing radicals are more reactive with C60+ or C60. This indicates that the alkene-like C60+ or C60 can act as a radical sponge in addition reactions.

  9. Peculiarities of glass forming of the fullerite C60 saturated by the carbon monooxide molecules: photoluminescence studies

    International Nuclear Information System (INIS)

    Low temperature (20-230 K) studies were carried out by the spectral-luminescent method of the fullerite C60 saturated by carbon monooxide in the phys-sorption mode. Significant changes of the photoluminescent characteristics of the solutions C60-CO with different concentration of the impurity were found even at small times of intercalation. Strong dependence of CO solubility on the saturation temperature was registered by analyzing the contribution to the luminescence of the ''deep X-traps'', and filling of octahedral voids by CO molecules occurs with smaller gradient of the impurity distribution in depth of C60 crystals in comparison with N2. Temperature dependences of the radiation integral intensity of the samples with different concentration of the carbon monooxide were studied. It was found for the first time that CO molecules have significant influence on the process of orientation glass formation and on the rotational dynamics of the C60 molecules in contrast to H2 and N2. In the framework of the model of electron excitations transfer in C60 crystals, there was explained the influence of the polar CO molecule on the processes of the C60 molecules reorientations and changes of their rotations type in the concentrated C60-CO solutions, which leads to observed strong temperature shift of the orientation Tc and glass Tg transitions to the region of low temperatures, which is accompanied by ''blurring'' of their boundaries.

  10. Hydrophobic Porous Material Adsorbs Small Organic Molecules

    Science.gov (United States)

    Sharma, Pramod K.; Hickey, Gregory S.

    1994-01-01

    Composite molecular-sieve material has pore structure designed specifically for preferential adsorption of organic molecules for sizes ranging from 3 to 6 angstrom. Design based on principle that contaminant molecules become strongly bound to surface of adsorbent when size of contaminant molecules is nearly same as that of pores in adsorbent. Material used to remove small organic contaminant molecules from vacuum systems or from enclosed gaseous environments like closed-loop life-support systems.

  11. Interaction of protons with the C60 molecule: calculation of deposited energies and electronic stopping cross sections (v≤5 au)

    International Nuclear Information System (INIS)

    The energy deposited by a proton in a C60 molecule is calculated over a broad collision velocity range from 0.1 to 5 au, using the free-electron gas model of Lindhard and Winther (1964 Mat. Fys. Medd. K Dan. Vidensk. Selsk. 34) and the C60 electron density distribution calculated by Puska and Nieminen. The energy lost by the proton is maximum near 1.8 au collision velocity in contrast with the saturation found in the low-velocity regime, in the 0.25-0.5 au velocity range, by Kunert and Schmidt. From the impact parameter dependence we deduce the distributions of deposited energies, the averaged energy losses and the C60 electronic stopping cross sections. It is found that the C60 molecule behaves as a carbon foil giving very similar absolute stopping cross sections per atom. (author). Letter-to-the-editor

  12. Study of Small Molecule Organic Solar Cells Performance Based on Boron Subphthalocyanine Chloride and C60

    Directory of Open Access Journals (Sweden)

    Jhong-Ciao Ke

    2013-01-01

    Full Text Available The small molecule organic solar cells based on boron subphthalocyanine chloride (SubPc and C60 by varying the SubPc layer thickness from 3 nm to 21 nm were fabricated. The maximum power conversion efficiency (PCE of 1.47% was obtained at the 9 nm SubPc layer under 100 mW/cm2 AM1.5G illumination, which is attributed to reach the optimal balance between the light absorption efficiency and the carrier collection efficiency in the device. To increase the open-circuit voltage (Voc of device, the molybdenum oxide (MoO3 and poly(3,4-ethylenedioxythiophene:poly(styrene sulfonate were inserted between the indium tin oxide and the SubPc layer, respectively. Finally, the Voc of device increased from 0.46 V to 1 V by using MoO3 buffer layer, resulting in the fact that the PCE of device increased from 1.47% to 2.52%.

  13. STM-HREELS Investigation of C60 on Cu(111)

    OpenAIRE

    Takaoka, O.; Tindall, C.; Kobayashi, T.; Hasegawa, Y.; T. Sakurai

    1996-01-01

    Using an STM/HREELS system, we have investigated the relationship between the surface morphology and vibrational modes of C60 adsorbed on Cu(111). At 300K, C60 is mobile on the Cu(111) terrace, but is more strongly bound at the step edge. Therefore, any C60 which adsorbs on the terrace will migrate to the step edge where it is immobilized. Thus for very low coverages, the C60 referentially adsorbs at the step edge. Adsorption of the molecule on metal surfaces results in a significant amount o...

  14. Simulation of the soft-landing and adsorption of C60 molecules on a graphite substrate and computation of their scanning-tunnelling-microscopy-like images

    International Nuclear Information System (INIS)

    A constant-temperature molecular dynamics (MD) simulation was performed to model the soft-landing and adsorption of C60 molecules on a graphite substrate with the C60s treated as soft molecules and released individually towards the substrate. The intra-molecular and intra-planar covalently bonding interactions were modelled by very accurate many-body potentials, and the non-bonding forces were derived from various pairwise potentials. The simulation extended over 1.6 million time steps covering a significant period of 160 picoseconds. The final alignment of the molecules on the surface agrees closely with that observed in an experiment based on scanning tunnelling microscopy (STM) on the same system, performed at room temperature and under ultrahigh-vacuum (UHV) conditions. Using a tungsten tip in a constant-current mode of imaging, we have also computed the STM-like images of one of the adsorbed molecules using a formulation of the STM tunnelling current based on Keldysh's non-equilibrium Green function formalism. Our aim has been to search for tip-induced states, which were speculated, on the basis of another STM-based experiment, performed in air, to form one of the possible origins of the extra features purported to have been observed in that experiment. We have not obtained any such states. (author)

  15. Size selective hydrophobic adsorbent for organic molecules

    Science.gov (United States)

    Sharma, Pramod K. (Inventor); Hickey, Gregory S. (Inventor)

    1997-01-01

    The present invention relates to an adsorbent formed by the pyrolysis of a hydrophobic silica with a pore size greater than 5 .ANG., such as SILICALITE.TM., with a molecular sieving polymer precursor such as polyfurfuryl alcohol, polyacrylonitrile, polyvinylidene chloride, phenol-formaldehyde resin, polyvinylidene difluoride and mixtures thereof. Polyfurfuryl alcohol is the most preferred. The adsorbent produced by the pyrolysis has a silicon to carbon mole ratio of between about 10:1 and 1:3, and preferably about 2:1 to 1:2, most preferably 1:1. The pyrolysis is performed as a ramped temperature program between about 100.degree. and 800.degree. C., and preferably between about 100.degree. and 600.degree. C. The present invention also relates to a method for selectively adsorbing organic molecules having a molecular size (mean molecular diameter) of between about 3 and 6 .ANG. comprising contacting a vapor containing the small organic molecules to be adsorbed with the adsorbent composition of the present invention.

  16. Preferential adsorption of C60 molecules to step edges of the Si(110)-16 × 2 single domain surface

    International Nuclear Information System (INIS)

    The Si(110) surface has a quite unique one-dimensional (1-D) stable structure with 16 × 2 reconstruction. Since the perfectly straight rows extend over micrometers, the 16 × 2 structure can be a superior template for 1-D nanostructures. However, controlled nanostructures using the Si(110)-16 × 2 template has not been fabricated yet. In this study, we have investigated the adsorption of C60 molecules on the Si(110)-16 × 2 surface at various surface temperatures, and found that the C60 preferable adsorption sites are substantially changed, depending on the surface temperature. The obtained results indicate that the organic 1-D nanostructure can be fabricated on the Si(110)-16 × 2 surface by controlling the surface temperature.

  17. Quick synthesis of highly aligned or randomly oriented nanofibrous structures composed of C60 molecules via self-assembly

    Science.gov (United States)

    Kurosu, Shunji; Fukuda, Takahiro; Maekawa, Toru

    2013-06-01

    Assemblies, which are composed of nanoparticles such as nanofibres, have been intensively studied in recent years. This has particularly been the case in the field of biomedicine, where the aim is to develop efficient methodologies for capturing and separating target biomolecules and cells and/or encouraging bio-chemical reactions, utilizing the extremely high surface area to volume ratio of assemblies. There is an urgent need for the development of a quick synthesis method of forming nanofibrous structures on the surface of biomedical microchips and devices for the investigation of the interactions between biomolecules/cells and the nanostructures. Here, we produce nanofibrous structures composed of C60 molecules, which are aligned in one direction or randomly oriented, by dissolving C60 molecules and sulphur in benzene and evaporating a droplet of the solution on a glass substrate under appropriate conditions. The synthesis time is as short as 30 s. Sulphur is extracted and nanofibres are crystallized by leaving them in supercritical carbon dioxide.

  18. Rotation dynamics of C60 molecules in a monolayer fullerene film on the WO2/W(110) surface near the rotational phase transition

    International Nuclear Information System (INIS)

    The rotation dynamics of C60 molecules in monolayer fullerene films grown on the WO2/W(110) surface is studied by scanning tunneling microscopy. The formation of molecule clusters, which have a high libron vibration amplitude, is detected near the rotational phase transition temperature. The energy parameters that determine a change in the molecule orientation, namely, the energy difference between the nearest minima of the C60 molecule energy (30 meV) as a function of the molecule orientation and the potential barrier between them (610 meV), are determined. The results are discussed in terms of the mean-field approximation

  19. Dynamic scanning probe microscopy of adsorbed molecules on graphite

    OpenAIRE

    Berdunov, N.; Pollard, A J; Beton, P. H.

    2008-01-01

    We have used a combined dynamic scanning tunneling and atomic force microscope to study the organisation of weakly bound adsorbed molecules on a graphite substrate. Specifically we have acquired images of islands of the perylene derivative molecules. These weakly bound molecules may be imaged in dynamic STM, in which the probe is oscillated above the surface. We show that molecular resolution may be readily attained and that a similar mode of imaging may be realised using conventional STM arr...

  20. Self-Assembly of Individually Addressable Complexes of C-60 and Phthalocyanines on a Metal Surface : Structural and Electronic Investigations

    NARCIS (Netherlands)

    Samuely, Tomas; Liu, Shi-Xia; Haas, Marco; Decurtins, Silvio; Jung, Thomas A.; Stoehr, Meike

    2009-01-01

    The hosting properties of a close-packed layer of phenoxy-substituted phthalocyanine derivatives adsorbed on Ag(III) were investigated for the adsorption of C-60 molecules. The C-60 molecules bind to two clearly distinguishable sites, namely, to the underlying metal substrate in between two adjacent

  1. Adsorbed molecules in external fields: Effect of confining potential.

    Science.gov (United States)

    Tyagi, Ashish; Silotia, Poonam; Maan, Anjali; Prasad, Vinod

    2016-12-01

    We study the rotational excitation of a molecule adsorbed on a surface. As is well known the interaction potential between the surface and the molecule can be modeled in number of ways, depending on the molecular structure and the geometry under which the molecule is being adsorbed by the surface. We explore the effect of change of confining potential on the excitation, which is largely controlled by the static electric fields and continuous wave laser fields. We focus on dipolar molecules and hence we restrict ourselves to the first order interaction in field-molecule interaction potential either through permanent dipole moment or/and the molecular polarizability parameter. It is shown that confining potential shapes, strength of the confinement, strongly affect the excitation. We compare our results for different confining potentials. PMID:27387127

  2. New Volleyballenes: Y20C60 and La20C60

    Science.gov (United States)

    Wang, Jing; Liu, Ying

    2016-08-01

    Two new stable Volleyballenes, the Y20C60 and La20C60 molecular clusters, are proposed on the basis of first-principles density functional theory. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M20C60 molecules as a general class of stable molecules within the fullerene family. Both Y20C60 and La20C60 molecules have Th point group symmetries and relatively large HOMO-LUMO gaps.

  3. Charge transport in C60-based dumbbell-type molecules: mechanically induced switching between two distinct conductance states.

    Science.gov (United States)

    Moreno-García, Pavel; La Rosa, Andrea; Kolivoška, Viliam; Bermejo, Daniel; Hong, Wenjing; Yoshida, Koji; Baghernejad, Masoud; Filippone, Salvatore; Broekmann, Peter; Wandlowski, Thomas; Martín, Nazario

    2015-02-18

    Single molecule charge transport characteristics of buckminsterfullerene-capped symmetric fluorene-based dumbbell-type compound 1 were investigated by scanning tunneling microscopy break junction (STM-BJ), current sensing atomic force microscopy break junction (CS-AFM-BJ), and mechanically controlled break junction (MCBJ) techniques, under ambient conditions. We also show that compound 1 is able to form highly organized defect-free surface adlayers, allowing the molecules on the surface to be addressed specifically. Two distinct single molecule conductance states (called high G(H)(1) and low G(L)(1)) were observed, depending on the pressure exerted by the probe on the junction, thus allowing molecule 1 to function as a mechanically driven molecular switch. These two distinct conductance states were attributed to the electron tunneling through the buckminsterfullerene anchoring group and fully extended molecule 1, respectively. The assignment of conductance features to these configurations was further confirmed by control experiments with asymmetrically designed buckminsterfullerene derivative 2 as well as pristine buckminsterfullerene 3, both lacking the G(L) feature. PMID:25651069

  4. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    Science.gov (United States)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet, Dharamvir, Keya

    2016-05-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  5. Adsorption of PTCDA and C60 on KBr(001): electrostatic interaction versus electronic hybridization

    OpenAIRE

    Jia, Q.; Ji, W.; Burke, S. A.; Gao, H. J.; Grutter, P.; Guo, H

    2013-01-01

    The adsorption of functional molecules on insulator surfaces is of great importance to molecular electronics. We present a systematical investigation of geometric and electronic properties of PTCDA and C60 on KBr(001) using DFT and non-contact atomic force microscopy. It was found that electrostatics is the primary interaction mechanism for PTCDA and C60 adsorbed on KBr. It was thus concluded that alkali-halides is a competitive candidate to be adopted to support low polarizability molecules,...

  6. Dynamics of different molecules adsorbed in porous media

    Indian Academy of Sciences (India)

    S Mitra; V S Kamble; A K Tripathi; N M Gupta; R Mukhopadhyay

    2004-08-01

    We present in this paper a comparative study on the dynamics of benzene, cyclohexane, and methanol molecules, confined in the pores of MCM-41 molecular sieve and HZSM-5 zeolite. The quasi-elastic neutron scattering (QENS) measurements revealed that the physical state of these adsorbed molecules depended not only on the structural characteristics of the host matrix but also on the chemical properties, such as dipole moment, of the guest molecules. Thus, while no motion was observed in the time-scale of 10−10 –10−12 s in the case of methanol, the larger size benzene and cyclohexane molecules are found to perform six-fold and three-fold jump rotation, respectively, when adsorbed inside the cages of HZSM-5 at room temperature. At the same time, all the three molecules are found to undergo a translational motion inside the pores of MCM-41 molecular sieves, the value of diffusion constant being the lowest in case of methanol because of its higher polarity. Translationl motion of the guest molecules inside the pores of MCM-41 can be satisfactorily described by Chudley–Eliott fixed jump length diffusion and accordingly the residence time, jump length and diffusion constant are estimated.

  7. Porous polymer monoliths functionalized through copolymerization of a C60 fullerene-containing methacrylate monomer for highly efficient separations of small molecules

    KAUST Repository

    Chambers, Stuart D.

    2011-12-15

    Monolithic poly(glycidyl methacrylate-co-ethylene dimethacrylate) and poly(butyl methacrylate-co-ethylene dimethacrylate) capillary columns, which incorporate the new monomer [6,6]-phenyl-C 61-butyric acid 2-hydroxyethyl methacrylate ester, have been prepared and their chromatographic performance have been tested for the separation of small molecules in the reversed phase. While addition of the C60-fullerene monomer to the glycidyl methacrylate-based monolith enhanced column efficiency 18-fold, to 85 000 plates/m at a linear velocity of 0.46 mm/s and a retention factor of 2.6, when compared to the parent monolith, the use of butyl methacrylate together with the carbon nanostructured monomer afforded monolithic columns with an efficiency for benzene exceeding 110 000 plates/m at a linear velocity of 0.32 mm/s and a retention factor of 4.2. This high efficiency is unprecedented for separations using porous polymer monoliths operating in an isocratic mode. Optimization of the chromatographic parameters affords near baseline separation of 6 alkylbenzenes in 3 min with an efficiency of 64 000 plates/m. The presence of 1 wt % or more of water in the polymerization mixture has a large effect on both the formation and reproducibility of the monoliths. Other factors such as nitrogen exposure, polymerization conditions, capillary filling method, and sonication parameters were all found to be important in producing highly efficient and reproducible monoliths. © 2011 American Chemical Society.

  8. Raman Laser Polymerization of C60 Nanowhiskers

    Directory of Open Access Journals (Sweden)

    Ryoei Kato

    2012-01-01

    Full Text Available Photopolymerization of C60 nanowhiskers (C60NWs was investigated by using a Raman spectrometer in air at room temperature, since the polymerized C60NWs are expected to exhibit a high mechanical strength and a thermal stability. Short C60NWs with a mean length of 4.4 μm were synthesized by LLIP method (liquid-liquid interfacial precipitation method. The Ag(2 peak of C60NWs shifted to the lower wavenumbers with increasing the laser beam energy dose, and an energy dose more than about 1520 J/mm2 was found necessary to obtain the photopolymerized C60NWs. However, excessive energy doses at high-power densities increased the sample temperature and lead to the thermal decomposition of polymerized C60 molecules.

  9. STM topographical images of C60

    International Nuclear Information System (INIS)

    In this paper STM topographical images of C60 are reported. The images are consistent with a molecule approximately 9 Angstrom in diameter possessing the now-famous soccer ball structure. With the molecule deposited on gold, its atomic structure is not resolved. On graphite the structure of the within the borders of the C60 molecule is dominated by that of the graphite forming a moire-like pattern. Some evidence of atomic structure is seen in multilayers of C60 where some five- and six-membered rings are visible. These may, however, be features of fragments of the fullerene rather than whole molecules

  10. Two Possible Configurations for Silver-C60-Silver Molecular Devices and Their Conductance Characteristics

    Institute of Scientific and Technical Information of China (English)

    TIAN Guang-Jun; SU Wen-Yong

    2009-01-01

    Coherent electronic transport properties of silver-C60-silver molecular junctions in different configurations are studied using hybrid density function theory.The experimentally measured current flows of C60 molecules adsorbed on the diver surface are well reproduced by theoretical calculations.It is found that the current-voltage characteristics of the molecular junctions depend strongly on the configurations of the junctions.Transmission spectra combined with density of states can help us to understand in depth the transport properties.Different kinds of electrode construction are also discussed.With the help of the calculation,two possible configurations of silver-C60-silver molecular junctions are suggested.

  11. Interstellar C60+

    CERN Document Server

    Berne, Olivier; Joblin, Christine

    2012-01-01

    Buckminsterfullerene (C60) was recently detected through its infrared emission bands in the interstellar medium (ISM), including in the proximity of massive stars, where physical conditions could favor the formation of the cationic form, C60+. In addition, C60+ was proposed as the carrier of two diffuse interstellar bands in the near-IR, although a firm identification still awaits for gas-phase spectroscopic data. We examined in details the Spitzer IRS spectra of the NGC 7023 reflection nebula, at a position close (7.5") to the illuminating B star HD 200775, and found four previously unreported bands at 6.4, 7.1, 8.2 and 10.5 \\mu m in addition to the classical bands attributed to Polycylic Aromatic Hydrocarbons (PAHs) and neutral C60. These 4 bands are observed only in this region of the nebula, while C60 emission is still present slightly further away from the star, and PAH emission even further away. Based on this observation, on theoretical calculations we perform, and on laboratory studies, we attribute t...

  12. Strong-field above-threshold ionization in laser-irradiated C60 molecule: The signatures of orbital symmetry and intramolecular quantum interference

    International Nuclear Information System (INIS)

    The strong-field (multiphoton) process of above-threshold ionization (ATI) in laser-irradiated fullerene C60 is addressed theoretically within molecular strong-field approximation (SFA) applied in the so-called velocity-gauge (VG) formulation with respect to a strong electromagnetic interaction with incident laser field. The applied VG-SFA approach also essentially exploits the density-functional-theory (DFT) method for numerical composition of initial (laser-free) molecular wavefunction and respective the highest-occupied molecular orbital (HOMO) using the model LBα (van Leu wen-Baerends) intramolecular binding potential, which incorporates both the exchange and correlation model LSDA-potentials. According to the results of our DFT-SFA based numerical simulations (calculated for Ti:Sapphire laser radiation of wavelength λ = 800 nm and 35 fs pulse duration), the ionization of C60 reaches saturation at laser peak intensity I ≅ 2x1014 W/cm2, that is fairly well consistent with relevant experimental value. In addition, our findings proved to demonstrate at least two pronounced interference-related minima arising both in low-energy and high-energy domains of numerically calculated C60 photoelectron energy spectra (PES) due to destructive intramolecular (multislit) laser field-induced quantum interference, In particular, due to destructive interference in low-energy domain, the respective low-energy ATI photoelectron peaks are always highly suppressed that explains a high suppression in strong-field ionization of C60, thereby providing quite a clear and transparent physical interpretation within the molecular DFT-SFA presently applied. Whereas, the location of the high-energy interference minimum proved to be strongly dependent on the laser wavelength λ, in a full accordance with the theory prediction. (authors)

  13. On the fluorescence of C60 at room temperature

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The fluorescence properties of C 60 in different organic solvents have been investigated at room temperature. Three fluorescence emission centers are discovered and ascribed to different aggregations of C 60 in solvent. A series of blue fluorescence peaks centered at 440 nm derive from C 60 nanoparticles; a distinctive yellow-green fluorescence band in 575 nm region arises from the aggregates of C 60 nanoparticles; a more informative salmon fluorescence band around 700 nm originates from C 60 microcrystals. And the distinct configurations of C 60 aggregations are closely associated with the characteristic interaction between C 60 and solvent molecules.

  14. Adsorption of PTCDA and C60 on KBr(001): electrostatic interaction versus electronic hybridization.

    Science.gov (United States)

    Jia, Qian; Hu, Zhi-Xin; Ji, Wei; Burke, Sarah A; Gao, Hong-Jun; Grütter, Peter; Guo, Hong

    2016-04-20

    The adsorption of functional molecules on insulator surfaces is of great interest to molecular and organic electronics. Here, we present a systematic investigation of the geometric and electronic properties of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) and C60 on KBr(001) using density functional theory and non-contact atomic force microscopy to reveal the interplay of interactions between aromatic molecules and insulating substrates. Energetic and structural details are discussed, as well as electronic structures, e.g. local electronic density of states, (differential) charge density, and Bader charge analysis, were inspected. Electrostatics was found to be the primary interaction mechanism for systems of PTCDA and C60 adsorbed on KBr, which can be further promoted by electronic hybridizations of non-polar, but polarizable, molecules with substrates, e.g. C60/KBr(001). Electronic hybridization, depending on the polarizability of the π-system, may be suppressed by introducing high electron affinity atoms, e.g. O, into the molecule. Besides, we investigate molecules adsorbed on two-layer KBr(001) covered Cu(001), in which no hybridisation was found between PTCDA and the metal underneath, but a C-Br-Cu hybridized state in C60/KBr(001)/Cu(001). Since the interaction mechanism is dominated by electrostatics, it is concluded that alkali-halides are interesting and important materials for investigation, due to the minor influence on the molecular electronic structure, which may inspire new research fields of electronics. PMID:27045440

  15. Synthesis, Crystal Structure and Characterization of a Novel Super Molecule [Na(C60H80O12)]+[Au(SCN)4]%金(Ⅲ)与杯[4]乙酯合钠(Ⅰ)超分子化合物:[Na(C60H80O12)]+[Au(SCN)4]-的合成、结构及性能

    Institute of Scientific and Technical Information of China (English)

    付勇; 徐琰; 宋毛平; 吴养洁

    2005-01-01

    A novel super molecule [Na(C60H80O12)]+[Au(SCN)4]- was obtained by extraction of calix[4] arene (L) for an aqueous solution containing [AuCl4]-, and NaCl into CH2Cl2. The crystal structure and properties of the title super molecule were characterized by single-crystal X-ray diffraction, IR and 1H NMR spectra. The X-ray single crystal structure analysis shows that the crystal was Tetragonal system with space group P4/n and the unit cell parameters were as follows: a=2.880 8(18) nm, b=2.880 8(18) nm, c=2.2924(5) nm, and final R indices [I>2σ(I)]:R1=0.0485, wR2=0.1061. CCDC: 243229.

  16. C$_{60}$ in Photodissociation Regions

    CERN Document Server

    Castellanos, Pablo; Sheffer, Yaron; Wolfire, Mark G; Tielens, Alexander G G M

    2014-01-01

    Recent studies have confirmed the presence of buckminsterfullerene (C$_{60}$) in different interstellar and circumstellar environments. However, several aspects regarding C$_{60}$ in space are not well understood yet, such as the formation and excitation processes, and the connection between C$_{60}$ and other carbonaceous compounds in the interstellar medium, in particular polycyclic aromatic hydrocarbons (PAHs). In this paper we study several photodissociation regions (PDRs) where C$_{60}$ and PAHs are detected and the local physical conditions are reasonably well constrained, to provide observational insights into these questions. C$_{60}$ is found to emit in PDRs where the dust is cool ($T_d = 20-40$ K) and even in PDRs with cool stars. These results exclude the possibility for C$_{60}$ to be locked in grains at thermal equilibrium in these environments. We observe that PAH and C$_{60}$ emission are spatially uncorrelated and that C$_{60}$ is present in PDRs where the physical conditions (in terms of radi...

  17. Fragmentation of the C60 molecule in collision with light ions studied by a multi-correlation technique. Cross-sections, electron spectroscopy

    International Nuclear Information System (INIS)

    A quantitative study of the C60 fullerenes fragmentation in collision with light ions (Hn+ with n=1,2,3, Heq+ with q=1,2) in the velocity range 0,1 - 2,3 u.a.) is presented. The multi-correlation technique, developed between fragment ions and electrons with well defined energy, has enlightened some of the dependences and properties of fragmentation mechanisms (cross sections, electron spectroscopy, size distributions, kinetic energy of fragment ions, Campi's scatter plot, activation energies). The deposited energy hence appeared as an important parameter. Cross sections have been measured, for the first time, for all the collisional processes. Ionisation and capture only depends on the collision velocity. On the other hand, scaling laws with the deposited energy have been observed for the cross sections of multifragmentation, which depends on the collision energy and the nature of the projectile. The deposited energy has also been found as an essential parameter to understand the evolution of the charged fragment size distributions. The electron spectroscopy, achieved at an emission angle of 35 degrees, showed spectra peaked at important energies (from 5 to 20 eV). The spectra shape depends on the collision velocity. A first theoretical analysis points out the link between the observed energy distribution and the presence of a centrifugal potential barrier. Finally, correlation experiments between produced ions and electron energy reveal that electron energy increases with internal energy. (author)

  18. Collision studies involving C60 (Buckminsterfullerene) ions

    International Nuclear Information System (INIS)

    The discovery of the exceptional stability of C60 (Buckminsterfullerene) and its ions has prompted a large number of experimental and theoretical investigations concerning this soccerball-shaped molecule. After the discovery of a method, by which macroscopic quantities of C60 are available, this molecule has become an obvious candidate for structural and dynamic investigations by atomic-collision experiments. In our experiments, the fragment distributions suggest a mechanism where fragmentation occurs by sequential loss of 'pairs' of carbon atoms. We have continued the C+60 fragmentation studies and also included negative and multiply charged as well as other fullerene ions besides C60. In the case of positive fullerenes, only even-numbered molecules were observed, but for the negative fullerenes, also odd-numbered molecules were recorded on the ∼ 0.5% level relative to the even-numbered components. This finding indicates that the electron structure also plays an important role for the stability of fullerene ions, or perhaps that negative molecules can exist in some isomeric form. The total destruction cross sections for fullerene ions have been measured in several target gases. We are planning to continue with collisional studies of various fullerene ions with special emphasis on a better understanding of the collisionally induced fragmentation for ions in well prepared states, and also endohedral complexes and fusion will be investigated in collision studies. (EG) (8 refs.)

  19. Detection of Ordered Molecules Adsorbed on Graphene: a Theoretical Study

    Science.gov (United States)

    Wang, Yong; Zhang, Xue-Qing; Li, Hui

    2014-11-01

    Graphene has been demonstrated to be able to detect individual gas molecules [Schedin et al. Nat. Mater. 6 (2007) 652], which has attracted a lot of sensor research activities. Here we report for the first time that graphene is capable of detecting the ordering degree of absorbed water molecules. The efficiency of doping varies from the degrees of molecular ordering. The simulated results show that the highly ordered water molecules contribute more to the doping effect, which reduces the conductance of the water/graphene system.

  20. Auger electron spectroscopy as a tool for measuring intramolecular charges of adsorbed molecules

    Science.gov (United States)

    Magkoev, T. T.

    1993-10-01

    A way for the determination of the values of intramolecular charges of adsorbed molecules of some binary dielectrics, based on Auger electron spectroscopy (AES), is proposed. These values can be obtained from the coverage dependences of the ratios of intensities of anion KL 23L 23 and KL 1L 1 Auger transitions, which are sensitive to the amount of charge at the 2p-orbitals. As an example, MgO adsorbed on Mo(110) is presented.

  1. Thermionic Emission and Fragmentation of C60

    International Nuclear Information System (INIS)

    We analyze the rate of delayed (thermionic) ionization of photoexcited C60 molecules. The rate has a power-law dependence, indicating the presence of a continuum of rate constants. The value of the exponent provides information about the competition between delayed ionization and unimolecular fragmentation; it is equal to the ratio of the ionization energy and the activation energy for fragmentation. This result provides a novel method to measure the controversial bond dissociation energy of neutral C60. We obtain a value of 11.9±1.9eV. copyright 1997 The American Physical Society

  2. Comparative computational study of interaction of C60-fullerene and tris-malonyl-C60-fullerene isomers with lipid bilayer: relation to their antioxidant effect.

    Directory of Open Access Journals (Sweden)

    Marine E Bozdaganyan

    Full Text Available Oxidative stress induced by excessive production of reactive oxygen species (ROS has been implicated in the etiology of many human diseases. It has been reported that fullerenes and some of their derivatives-carboxyfullerenes-exhibits a strong free radical scavenging capacity. The permeation of C60-fullerene and its amphiphilic derivatives-C3-tris-malonic-C60-fullerene (C3 and D3-tris-malonyl-C60-fullerene (D3-through a lipid bilayer mimicking the eukaryotic cell membrane was studied using molecular dynamics (MD simulations. The free energy profiles along the normal to the bilayer composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC for C60, C3 and D3 were calculated. We found that C60 molecules alone or in clusters spontaneously translocate to the hydrophobic core of the membrane and stay inside the bilayer during the whole period of simulation time. The incorporation of cluster of fullerenes inside the bilayer changes properties of the bilayer and leads to its deformation. In simulations of the tris-malonic fullerenes we discovered that both isomers, C3 and D3, adsorb at the surface of the bilayer but only C3 tends to be buried in the area of the lipid headgroups forming hydrophobic contacts with the lipid tails. We hypothesize that such position has implications for ROS scavenging mechanism in the specific cell compartments.

  3. LACTOFERRIN ADSORBED ONTO BIOMIMETIC HYDROXYAPATITE: A MULTIFUNCTIONAL ANTIMICROBIAL MOLECULE

    OpenAIRE

    Fulgione, Andrea

    2015-01-01

    Lactoferrin (LF), is an iron-binding protein, belonging to transferrin family. It is found in the mucosal secretions (tears, saliva, milk, and colostrums) of the majority of mammalian species, including humans. LF is a multitask molecule: it partecipates to iron absorption and distribution, but also displays anti-inflammatory, antioxidant, anticarcinogenic, and antimicrobial properties. Hydroxyapatite (HA) plays an important role in the formation of the bony skeleton and bone remodeling. A...

  4. Local field distribution and configuration of CO molecules adsorbed on the nanostructure platinum surface

    Institute of Scientific and Technical Information of China (English)

    Huang Xiao-Jing; He Su-Zhen; Wu Chen-Xu

    2006-01-01

    This paper shows that the local electric field distribution near the nanostructure metallic surface is obtained by solving the Laplace equation, and furthermore, the configuration of CO molecules adsorbed on a Pt nanoparticle surface is obtained by using Monte Carlo simulation. It is found that the uneven local electric field distribution induced by the nanostructure surface can influence the configuration of carbon monoxide (CO) molecules by a force, which drags the adsorbates to the poles of the nanoparticles. This result, together with our results obtained before, may explain the experimental results that the nanostructure metallic surface can lead to abnormal phenomena such as anti-absorption infrared effects.

  5. Local electric field and configuration of CO molecules adsorbed on a nanostructured surface with nanocones

    Institute of Scientific and Technical Information of China (English)

    You Rong-Yi; Huang Xiao-Jing

    2009-01-01

    Based on the nanostructured surface model that the (platinum,Pt) nanocones grow out symmetrically from a plane substrate,the local electric field near the conical nanoparticle surface is computed and discussed. On the basis of these results,the adsorbed CO molecules are modelled as dipoles,and three kinds of interactions,I.e. Interactions between dipoles and local electric field,between dipoles and dipoles,as well as between dipoles and nanostructured substrate,are taken into account. The spatial configuration of CO molecules adsorbed on the nanocone surface is then given by Monte-Carlo simulation. Our results show that the CO molecules adsorbed on the nanocone surface cause local agglomeration under the action of an external electric field,and this agglomeration becomes more compact with decreasing conical angle,which results in a stronger interaction among molecules. These results serve as a basis for explaining abnormal phenomena such as the abnormal infrared effect (AIRE),which was found when CO molecules were adsorbed on the nancetructured transition-metal surface.

  6. Molecular simulation of C60 adsorption onto a TiO2 rutile (1 1 0) surface

    International Nuclear Information System (INIS)

    A Monte Carlo molecular simulation study is presented on the adsorption and growth of C60 films on the surface of the (1 1 0) face of rutile. Simulations are performed for a temperature of 600 K using atomistic models both for the fullerene molecules and the TiO2 surface. It is found in this work that C60 is adsorbed preferably in an ordered arrangement along the surface depressions over the exposed undercoordinated Ti cations. At low densities adsorption occurs preferably at alternate rows, with locations in consecutive rows being occupied appreciably only at higher C60 densities. At low densities, the fullerene molecules tend to aggregate into islands in the surface plane. Additional layers of C60 form only as the density increases, and do so before a monolayer is completed in all consecutive rows. Full monolayer capacity obtained at the highest densities is about 0.9 C60 molecules per nm2, but this is only achieved by completing the packing of molecules in interstices at a slightly upper level. The fraction of the molecules that lie closest to the surface only amounts to 0.6 molecules per nm2.

  7. Surface-enhanced Raman Scattering from Molecules Adsorbed on Mixed Silver/Gold Nanoparticle Surfaces

    Institute of Scientific and Technical Information of China (English)

    FANG Jing-huai; HUANG Yun-xia; LI Xia; DOU Xiao-ming

    2004-01-01

    @@ Introduction Since the first discovery of Surface-Enhanced Raman Scattering(SERS) from pyridine molecules adsorbed at roughened silver electrodes in 1974 by Fleischmann et al.[1],the research of SERS has made tremendous progress in applications of it to various fields of science and technology[2-8].

  8. Mechanism of melting in submonolayer films of nitrogen molecules adsorbed on the basal planes of graphite

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Bruch, Ludwig Walter; Taub, H.

    1995-01-01

    The melting mechanism in submonolayer films of N-2 molecules adsorbed on the basal planes of graphite is studied using molecular-dynamics simulations. The melting is strongly correlated with the formation of vacancies in the films. As the temperature increases, the edges of the submonolayer patch...

  9. Nanocomposite Materials of Alternately Stacked C60 Monolayer and Graphene

    Directory of Open Access Journals (Sweden)

    Makoto Ishikawa

    2010-01-01

    Full Text Available We synthesized the novel nanocomposite consisting alternately of a stacked single graphene sheet and a C60 monolayer by using the graphite intercalation technique in which alkylamine molecules help intercalate large C60 molecules into the graphite. Moreover, it is found that the intercalated C60 molecules can rotate in between single graphene sheets by using C13 NMR measurements. This preparation method provides a general way for intercalating huge fullerene molecules into graphite, which will lead to promising materials with novel mechanical, physical, and electrical properties.

  10. Infrared spectroscopy of fullerene C60/anthracene adducts

    CERN Document Server

    Garcia-Hernandez, D A; Manchado, A

    2013-01-01

    Recent Spitzer Space Telescope observations of several astrophysical environments such as Planetary Nebulae, Reflection Nebulae, and R Coronae Borealis stars show the simultaneous presence of mid-infrared features attributed to neutral fullerene molecules (i.e., C60) and polycyclic aromatic hydrocarbons (PAHs). If C60 fullerenes and PAHs coexist in fullerene-rich space environments, then C60 may easily form adducts with a number of different PAH molecules; at least with catacondensed PAHs. Here we present the laboratory infrared spectra (~2-25 um) of C60 fullerene and anthracene Dies-Alder mono- and bis-adducts as produced by sonochemical synthesis. We find that C60/anthracene Diels-Alder adducts display spectral features strikingly similar to those from C60 (and C70) fullerenes and other unidentified infrared emission features. Thus, fullerene-adducts - if formed under astrophysical conditions and stable/abundant enough - may contribute to the infrared emission features observed in fullerene-containing circu...

  11. On stabilization of free radicals under γ-irradiation of molecules adsorbed by zeolites

    International Nuclear Information System (INIS)

    Investigated are ESR spectra and stability of free radicals forming as a result of γ-irradiation at -196 deg of triethylbenzol, diethyl spirit of dimethylmalon acid and tret butylbenzol, sorbed by NaX and CaX zeolites at room and increased temperatures. Anomalously high stability is characteristic only of radicals formed of γ-irradiated molecules, traversing close to the diameter of zeolite entry windows. The obtained data testifies to the effect that radiospectroscopy in combination with radiation effect on the adsorbed substances can successfully be used as the most sensitive method for porous structure characteristic of mineral adsorbents, in particular, for direct investigation of activized physical adsorption processes

  12. Fragmentation of the C60 molecule in collision with light ions studied by a multi-correlation technique. Cross-sections, electron spectroscopy; Fragmentation de la molecule C60 par impact d'ions legers etudiee en multicorrelation. Sections efficaces, spectroscopie d'electrons

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A

    2004-04-01

    A quantitative study of the C60 fullerenes fragmentation in collision with light ions (H{sub n}{sup +} with n=1,2,3, He{sup q+} with q=1,2) in the velocity range 0,1 - 2,3 u.a.) is presented. The multi-correlation technique, developed between fragment ions and electrons with well defined energy, has enlightened some of the dependences and properties of fragmentation mechanisms (cross sections, electron spectroscopy, size distributions, kinetic energy of fragment ions, Campi's scatter plot, activation energies). The deposited energy hence appeared as an important parameter. Cross sections have been measured, for the first time, for all the collisional processes. Ionisation and capture only depends on the collision velocity. On the other hand, scaling laws with the deposited energy have been observed for the cross sections of multifragmentation, which depends on the collision energy and the nature of the projectile. The deposited energy has also been found as an essential parameter to understand the evolution of the charged fragment size distributions. The electron spectroscopy, achieved at an emission angle of 35 degrees, showed spectra peaked at important energies (from 5 to 20 eV). The spectra shape depends on the collision velocity. A first theoretical analysis points out the link between the observed energy distribution and the presence of a centrifugal potential barrier. Finally, correlation experiments between produced ions and electron energy reveal that electron energy increases with internal energy. (author)

  13. On-surface magnetochemistry: controlling spins in adsorbed molecules by a chemical switch

    International Nuclear Information System (INIS)

    Full text: We are interested in controlling the magnetic properties of paramagnetic molecules adsorbed on ferromagnetic substrates. The transition-metal ions in the surface-adsorbed porphyrins / phthalocyanines have a free top site for an additional ligand to bind and to control the magnetic properties of the on-surface complex. We show switching-off, tuning and switching-on the magnetic moments in the adsorbed complexes. Because of the interaction with the surface, the exact outcome of those reactions can be different. The axial-ligand allows to modify this interaction and can thus be used to control the exchange-interaction with the substrate. We combine element specific x-ray magnetic circular dichroism (XMCD) with STM and DFT+U. (author)

  14. C60 1,1,2,2-tetrachloroethylene tetrasolvate

    Directory of Open Access Journals (Sweden)

    C. Arunkumar

    2008-01-01

    Full Text Available In the title complex, C60·4C2Cl4, the C60 molecule is located on an inversion centre and there are two tetrachloroethylene (TCE molecules in the asymmetric unit. Both TCE molecules show positional disorder, with occupancy ratios of 0.75:0.25 and 0.56:0.44. Four fullerene C atoms form short contacts [3.208 (17 and 3.223 (17 Å] with the centres of the TCE double bonds, indicating that C60–solvent interactions are largely π–π in nature.

  15. C-60(+) Secondary Ion Microscopy Using a Delay Line Detector

    NARCIS (Netherlands)

    Klerk, Leendert A.; Lockyer, Nicholas P.; Kharchenko, Andriy; MacAleese, Luke; Dankers, Patricia Y. W.; Vickerman, John C.; Heeren, Ron M. A.

    2010-01-01

    Buckminsterfullerene (C-60) as a primary ion for secondary ion mass spectrometry (SIMS) has shown many benefits over classical SIMS sources in the analysis of large organic molecules including many of biological significance. One constraint has been the limited focusing capabilities of the C-60(+) b

  16. Sc20C60: a volleyballene

    Science.gov (United States)

    Wang, Jing; Ma, Hong-Man; Liu, Ying

    2016-06-01

    An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as ``Volleyballene''. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (~1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable. Electronic supplementary information (ESI) available: Sc20C60: a Volleyballene_SI. See DOI: 10.1039/c5nr07784b

  17. Rod-like cyanophenyl probe molecules nanoconfined to oxide particles: Density of adsorbed surface species

    Science.gov (United States)

    Frunza, Stefan; Frunza, Ligia; Ganea, Constantin Paul; Zgura, Irina; Brás, Ana Rita; Schönhals, Andreas

    2016-02-01

    Surface layers have already been observed by broadband dielectric spectroscopy for composite systems formed by adsorption of rod-like cyanophenyl derivates as probe molecules on the surface of oxide particles. In this work, features of the surface layer are reported; samples with different amounts of the probe molecules adsorbed onto oxide (nano) particles were prepared in order to study their interactions with the surface. Thermogravimetric analysis (TGA) was applied to analyze the amount of loaded probe molecules. The density of the surface species ns was introduced and its values were estimated from quantitative Fourier transform infrared spectroscopy (FTIR) coupled with TGA. This parameter allows discriminating the composites into several groups assuming a similar interaction of the probe molecules with the hosts of a given group. An influence factor H is further proposed as the ratio of the number of molecules in the surface layer showing a glassy dynamics and the number of molecules adsorbed tightly on the surface of the support: It was found for aerosil composites and used for calculating the maximum filling degree of partially filled silica MCM-41 composites showing only one dielectric process characteristic for glass-forming liquids and a bulk behavior for higher filling degrees.

  18. Modeling the binding of fulvic acid by goethite: the speciation of adsorbed FA molecules

    Science.gov (United States)

    Filius, Jeroen D.; Meeussen, Johannes C. L.; Lumsdon, David G.; Hiemstra, Tjisse; van Riemsdijk, Willem H.

    2003-04-01

    Under natural conditions, the adsorption of ions at the solid-water interface may be strongly influenced by the adsorption of organic matter. In this paper, we describe the adsorption of fulvic acid (FA) by metal(hydr)oxide surfaces with a heterogeneous surface complexation model, the ligand and charge distribution (LCD) model. The model is a self-consistent combination of the nonideal competitive adsorption (NICA) equation and the CD-MUSIC model. The LCD model can describe simultaneously the concentration, pH, and salt dependency of the adsorption with a minimum of only three adjustable parameters. Furthermore, the model predicts the coadsorption of protons accurately for an extended range of conditions. Surface speciation calculations show that almost all hydroxyl groups of the adsorbed FA molecules are involved in outer sphere complexation reactions. The carboxylic groups of the adsorbed FA molecule form inner and outer sphere complexes. Furthermore, part of the carboxylate groups remain noncoordinated and deprotonated.

  19. Electronic structure of a linear C 60 polymer

    Science.gov (United States)

    Tanaka, Kazuyoshi; Matsuura, Yukihito; Oshima, Yoshiaki; Yamabe, Tokio; Asai, Yoshihiro; Tokumoto, Madoka

    1995-01-01

    The electronic structure of a C 60-polymer chain was studied based on the tight-binding calculation including both σ and π electrons. The C 60-polymer turns out semiconducting with a finite band gap ( ca 1.1 eV) and its lowest unoccupied (LU) band is no more degenerate. The LU bandwidth of this polymer is generally smaller than that of A 3C 60 by more than one order of magnitude around the Fermi level assuring that C 60-1-polymer ( o-RbC 60) is a strongly correlated system ( {U}/{t ≫ 1}) and can have the antiferromagnetic ground state. Such reduction of t comes from the cut of π-conjugation on the surface of C 60 molecule by the bridging.

  20. A New Approach to C60-Containing Polyphosphazenes by Polymerization of Phosphonitrile Chloride Trimer in the Presence of C60

    Institute of Scientific and Technical Information of China (English)

    LI Zhen; ZENG Qi; ZHU Zhi-Chao; LI Qian-Qian; LI Zhong-An; QIN Jin-Gui

    2007-01-01

    A novel synthetic strategy was developed to prepare polyphosphazenes containing C60 moieties. Thus, the phosphonitrile chloride trimer underwent thermal ring-opening polymerization (ROP) in the presence of C60 molecules to yield the reactive macromolecular intermediate, C60-containing poly(dichlorophosphazene). And then, the other groups could be linked to the phosphazene backbone by nucleophilic substitution reaction of the chlorine atoms in this intermediate to produce a series of C60-containing polyphosphazene. The polymer exhibits good solubility in common organic solvents and is thermally stable.

  1. Kondo effect of an adsorbed cobalt phthalocyanine (CoPc) molecule: the role of quantum interference

    OpenAIRE

    Chiappe, G.; Louis, E.

    2006-01-01

    A recent experimental study showed that, distorting a CoPc molecule adsorbed on a Au(111) surface, a Kondo effect is induced with a temperature higher than 200 K. We examine a model in which an atom with strong Coulomb repulsion (Co) is surrounded by four atoms on a square (molecule lobes), and two atoms above and below it representing the apex of the STM tip and an atom on the gold surface (all with a single, half-filled, atomic orbital). The Hamiltonian is solved exactly for the isolated cl...

  2. STM studies of the epitaxial growth of C_(60) molecules on Si(111)-7 ×7 surface%C_(60)分子在Si(111)-7×7表面分子束外延生长的STM研究

    Institute of Scientific and Technical Information of China (English)

    赵明海; 孙静静; 王丹; 邹志强; 梁齐

    2010-01-01

    在超高真空中采用分子束外延(molecular beam epitaxial)技术进行C_(60)分子在硅(111)-7×7表面的生长,并利用扫描隧道显微镜进行原位研究.室温下,相对于无层错半胞(unfaulted half unit cell),C_(60)更易于吸附在有层错半胞(faulted half unit cell).表面台阶处的电子悬挂键密度最高,通过控制温度和时间进行退火处理后,C_(60)分子会向着台阶的方向扩散并聚集.测量分子在不同吸附位置的直径和高度,发现由于不同位置分子与衬底的相互作用强度的不同,其分子直径和高度也存在一定差异.还研究了C_(60)分子在Si(111)-7×7表面的多层生长模式,并且通过600℃退火处理在硅表面形成了有序的单层结构,从而实现了C_(60)分子在硅表面从Stanski-Krastanov三维岛状模式到Frank-van der Merwe层状生长模式的转变.

  3. Diffusive motion of C60 on a graphene sheet

    OpenAIRE

    Neek-Amal, M.; Abedpour, N.; Rasuli, S. N.; Naji, A; Ejtehadi, M.R.

    2009-01-01

    The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences the motion of external objects in its proximity. The translational motion of a C60 molecule near a graphene sheet is found to be diffusive in the lateral directions. While, in the perpendicular direction, the motion may be described as diffusion in an effe...

  4. Can circular dichroism in core-level photoemission provide a spectral fingerprint of adsorbed chiral molecules?

    Energy Technology Data Exchange (ETDEWEB)

    Allegretti, F [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom); Polcik, M [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); Sayago, D I [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); Demirors, F [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); O' Brien, S [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom); Nisbet, G [Centre for Applied Catalysis, Department of Chemical and Biological Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH (United Kingdom); Lamont, C L A [Centre for Applied Catalysis, Department of Chemical and Biological Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH (United Kingdom); Woodruff, D P [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom)

    2005-04-01

    The results of experimental measurements and theoretical simulations of circular dichroism in the angular distribution (CDAD) of photoemission from atomic core levels of each of the enantiomers of a chiral molecule, alanine, adsorbed on Cu(1 1 0) are presented. Measurements in, and out of, substrate mirror planes allow one to distinguish the CDAD due to the chirality of the sample from that due to a chiral experimental geometry. For these studies of oriented chiral molecules, the CDAD is seen not only in photoemission from the molecular chiral centre, but also from other atoms which have chiral geometries as a result of the adsorption. The magnitude of the CDAD due to the sample chirality differs for different adsorption phases of alanine, and for different emission angles and energies, but is generally small compared with CDAD out of the substrate mirror planes which is largely unrelated to the molecular chirality. While similar measurements of other molecules may reveal larger CDAD due to molecular chirality, the fact that the results for one chiral molecule show weak effects means that such CDAD is unlikely to provide a simple and routine general spectral fingerprint of adsorbed molecular chirality.

  5. Sc20C60: a volleyballene.

    Science.gov (United States)

    Wang, Jing; Ma, Hong-Man; Liu, Ying

    2016-06-01

    An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (∼1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable. PMID:26878201

  6. Directed motion of C60 on a graphene sheet subjected to a temperature gradient

    OpenAIRE

    Lohrasebi, A.; Neek-Amal, M.; Ejtehadi, M. R.

    2011-01-01

    Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along the perpendicular direction. Increasing the temperature gradient increases the directed velocity of C60. It is found that the free energy decreases as the C60 molecule moves toward the cold end. The driving mechanism based on the temperature gradient sugge...

  7. High-resolution scanning tunneling microscopy for molecules

    International Nuclear Information System (INIS)

    Scanning tunneling microscopy (STM) can detect individual molecular configuration with its high spatial resolution ability, but some intrinsical and extrinsic factors result in the complexities of STM imaging of single molecules. By combining STM experimental work and theoretical simulation with the local density approximation based on Bardeen perturbation method, we have explored the atomic-scale configuration of the following molecular systems: C60 molecules adsorbed on Si(1 1 1)-(7x7); alkanethiol self-assembly monolayers on Au(1 1 1); C60 molecule imaged by STM tip adsorbed with another C60 molecule; O2 molecule adsorbed on Ag(1 1 0) and CO molecule adsorbed on Cu(1 1 1) imaged by CO chemically modified STM tip. Some related problems including: molecule-substrate interactions, STM imaging mechanism, chemically modified STM tip, etc., are discussed

  8. Large Relative Raman Shift for Molecules Adsorbed on Metallic Nano-particles

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Yun; XIA Yu-Xing; ZHAN Li; LENG Jiang-Hua

    2008-01-01

    The enhancement of two order-of-magnitudes is observed in surface-enhanced Raman spectroscopy (SERS) of gases (CO, C2H2, C2H4, etc) adsorbed on nitric acid-roughened metal foil. In addition, some Raman lines of gases adsorbed on these active substrates show larger frequency shifts and linewidth broadening, compared with the Raman spectroscopy of free gases. Using the two-oscillator electromagnetic model, we explain this phenomenon. It is related to the large non-regular particles on the active substrate we prepared. It is found that the parameters of the surface-plasmon dispersion, the distance of molecules from the surface and the radius of particles play crucial roles on the relative large Raman shifts.

  9. Ultra-sensitive fluorescence spectroscopy of isolated surface-adsorbed molecules using an optical nanofiber.

    Science.gov (United States)

    Stiebeiner, A; Rehband, O; Garcia-Fernandez, R; Rauschenbeutel, A

    2009-11-23

    The strong radial confinement and the pronounced evanescent field of the guided light in optical nanofibers yield favorable conditions for ultra-sensitive surface spectroscopy of molecules deposited on the fiber. Using the guided mode of the nanofiber for both excitation and fluorescence collection, we present spectroscopic measurements on 3,4,9,10-perylenetetracarboxylic dianhydride molecules (PTCDA) at ambient conditions. Surface coverages as small as 1 per thousand of a compact monolayer still give rise to fluorescence spectra with a good signal to noise ratio. Moreover, we analyze and quantify the self-absorption effects due to reabsorption of the emitted fluorescence light by circumjacent surface-adsorbed molecules distributed along the fiber waist. PMID:19997412

  10. Homeotropic orientation of a nematic liquid crystal by bent-core molecules adsorbed on its surface

    Science.gov (United States)

    Hwang, Jiyong; Yang, Seungbin; Lee, Hyojin; Kim, Jongyoon; Lee, Ji-Hoon; Kang, Shin-Woong; Choi, E.-Joon

    2015-06-01

    We reported the promotion of a homeotropic alignment of a nematic liquid crystal (NLC) by bent-core liquid-crystal (BLC) Molecules adsorbed its surface. The BLC was mixed at various concentrations with the NLC, and the mixtures were injected into an empty cell with a cell gap of 13 μm. Although the pure NLC showed a heterogeneous orientation, the BLC-NLC mixture was gradually transformed to a homeotropic alignment with increasing concentration of the BLC. We investigated the surface topography of the samples by using an atomic force microscopy (AFM) and found that the BLC molecules were segregated into a polyimide (PI) surface and formed protrusion domains with diameters of 50-100 nm. The BLC protrusions might promote the homeotropic orientation of the NLC molecules.

  11. Micro-differential thermal analysis detection of adsorbed explosive molecules using microfabricated bridges

    DEFF Research Database (Denmark)

    Senesac, Larry R.; Yi, Dechang; Greve, Anders;

    2009-01-01

    heating rate, produces unique and reproducible thermal response patterns within 50 ms that are characteristic to classes of adsorbed explosive molecules. We demonstrate that this micro-differential thermal analysis technique can selectively detect explosives, providing a method for fast direct detection...... layers that rely on weak chemical interactions provides only partial selectivity. Here we show that the very low thermal mass of micromechanical sensors can be used to produce unique responses that can be used for achieving chemical selectivity without losing sensitivity or reversibility. We demonstrate...

  12. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)

    Science.gov (United States)

    Maurer, Reinhard J.; Liu, Wei; Poltavsky, Igor; Stecher, Thomas; Oberhofer, Harald; Reuter, Karsten; Tkatchenko, Alexandre

    2016-04-01

    We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C12 H10 N2 on the Ag(111) surface. Using first-principles molecular dynamics simulations, we obtain the free energy of adsorption that accurately accounts for entropic contributions, whereas the inclusion of many-body dispersion interactions accounts for the electronic correlations that govern the adsorbate binding. We find the adsorbate properties to be strongly entropy driven, as can be judged by a kinetic molecular desorption prefactor of 1024 s-1 that largely exceeds previously reported estimates. We relate this effect to sizable fluctuations across structural and electronic observables. A comparison of our calculations to temperature-programed desorption measurements demonstrates that finite-temperature effects play a dominant role for flexible molecules in contact with polarizable surfaces, and that recently developed first-principles methods offer an optimal tool to reveal novel collective behavior in such complex systems.

  13. Formaldehyde molecule adsorbed on doped graphene: A first-principles study

    Science.gov (United States)

    Liu, Xu-Ying; Zhang, Jian-Min

    2014-02-01

    Adsorption of formaldehyde (H2CO) on B-, N-, Si-, Al-, Cr-, Mn-, and Au-doped graphene was theoretically studied using first-principles approach based on density functional theory in order to exploit their potential applications as H2CO gas sensors. The electronic and magnetic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. H2CO molecule is adsorbed weakly on B- and N-doped graphene; in general, strong chemisorption is observed on Si-, Al-, Cr-, Mn-, and Au-doped graphene. The most stable adsorption geometries, adsorption energies, magnetic moments, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of graphene-based chemical gas sensors for H2CO can be drastically improved by introducing appropriate dopant. Al and Mn are found to be the best choices among all the dopants.

  14. Formaldehyde molecule adsorbed on doped graphene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xu-Ying; Zhang, Jian-Min, E-mail: jianm_zhang@yahoo.com

    2014-02-28

    Adsorption of formaldehyde (H{sub 2}CO) on B-, N-, Si-, Al-, Cr-, Mn-, and Au-doped graphene was theoretically studied using first-principles approach based on density functional theory in order to exploit their potential applications as H{sub 2}CO gas sensors. The electronic and magnetic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. H{sub 2}CO molecule is adsorbed weakly on B- and N-doped graphene; in general, strong chemisorption is observed on Si-, Al-, Cr-, Mn-, and Au-doped graphene. The most stable adsorption geometries, adsorption energies, magnetic moments, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of graphene-based chemical gas sensors for H{sub 2}CO can be drastically improved by introducing appropriate dopant. Al and Mn are found to be the best choices among all the dopants.

  15. The formation of buckminsterfullerene (C$_{60}$) in interstellar space

    CERN Document Server

    Berné, Olivier

    2011-01-01

    Buckminsterfullerene (C$_{60}$) was recently confirmed to be the largest molecule identified in space. However, it remains unclear how, and where this molecule is formed. It is generally believed that C$_{60}$ is formed from the build up of small carbonaceous compounds, in the hot and dense envelopes of evolved stars. Analyzing infrared observations, obtained by Spitzer and Herschel, we found that C$_{60}$ is efficiently formed in the tenuous and cold environment of an interstellar cloud illuminated by strong ultraviolet (UV) radiation fields. This implies that another formation pathway, efficient at low densities, must exist. Based on recent laboratory and theoretical studies, we argue that Polycyclic Aromatic Hydrocarbons are converted into graphene, and subsequently C$_{60}$, under UV irradiation from massive stars. This shows that alternative - top-down - routes are key to understanding the organic inventory in space.

  16. Charge transfer excitons in C60-dimers and polymers

    CERN Document Server

    Harigaya, K

    1996-01-01

    Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the C60-polymers. We use a tight-binding model with long-range Coulomb interactions among electrons, and the model is treated by the Hartree-Fock approximation followed by the single-excitation configuration interaction method. We discuss the variations in the optical spectra by changing the conjugation parameter between molecules. We find that the total CT-component increases in smaller conjugations, and saturates at the intermediate conjugations. It decreases in the large conjugations. We also find that the CT-components of the doped systems are smaller than those of the neutral systems, indicating that the electron-hole distance becomes shorter in the doped C60-polymers.

  17. Uenbinding'' an adsorbed organic molecule: K plus PTCDA on Ag(110)

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Oliver; Schmitz, Christoph H.; Fiedler, Benjamin; Sokolowski, Moritz [Institut fuer Physikalische und Theoretische Chemie, Universitaet Bonn (Germany); Mercurio, Giuseppe; Subach, Sergey; Tautz, Frank Stefan [Institut fuer Bio- und Nanosysteme 3, Forschungszentrum Juelich (Germany)

    2010-07-01

    We have doped the well-known brick-wall structure of pristine PTCDA which is present in the monolayer on the Ag(110) surface with potassium (K) and investigated the induced structural and electronic changes at the interface. SPA-LEED measurements reveal that the structural order of the PTCDA molecules is strongly altered upon K dosing: A variety of co-existing binary phases is observed within the monolayer. In addition we have conducted XPS and NIXSW measurements on K+PTCDA/Ag(110). The photoemission experiments indicate that the K atoms preferentially interact with the carboxylic groups of the co-adsorbed PTCDA molecules. This interpretation is further supported by the NIXSW results: The adsorption geometries of the carboxylic and the anhydride oxygen (O) atoms are highly influenced by the presence of K on the surface, the bonding distances are extended. The adsorption height of the perylene core is also increased by K doping. Hence we conclude that the local Ag-O bonds at the interface are partially lifted by the co-adsorbed K and that K and Ag atoms compete for the interaction with the carboxylic groups of PTCDA while the bonding across the interface is weakened.

  18. Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

    International Nuclear Information System (INIS)

    Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS2 upon adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS2 with a low degree of charge transfer and accept charge from the monolayer, except for NH3, which is a charge donor. Band structure calculations showed that the valence and conduction bands of monolayer WS2 are not significantly altered upon adsorption of H2, H2O, NH3, and CO, whereas the lowest unoccupied molecular orbitals of O2, NO, and NO2 are pinned around the Fermi-level when these molecules are adsorbed on monolayer WS2. The phenomenon of Fermi-level pinning was discussed in light of the traditional and orbital mixing charge transfer theories. The impacts of the charge transfer mechanism on Fermi-level pinning were confirmed for the gas molecules adsorbed on monolayer WS2. The proposed mechanism governing Fermi-level pinning is applicable to the systems of adsorbates on recently developed two-dimensional materials, such as graphene and transition metal dichalcogenides

  19. Cross-sectional scanning probe microscopy on GaAs: Tip-induced band bending, buried acceptors and adsorbed molecules

    OpenAIRE

    Münnich, Gerhard

    2014-01-01

    This thesis presents low temperature scanning probe experiments performed in the cross-sectional geometry (X-SPM) on GaAs samples. In particular, three topics have been addressed. First, the GaAs(110) surface has been utilized as a substrate to adsorb iron-II-phthalocyanine molecules. The molecules were probed from scanning tunneling microscopy (STM) and spectroscopy (STS) and were found to be only weakly perturbed by the substrate. This is in analogy to molecules decoupled from a metalli...

  20. Imaging the wave functions of adsorbed molecules using angle-resolved photoemmision data

    Science.gov (United States)

    Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg; Soubatch, Serguei; Tautz, F. Stefan; Ramsey, Michael G.; Puschnig, Peter

    2014-03-01

    The frontier electronic orbitals of molecules are the prime determinants of the respective compounds' chemical, electronic, and optical properties. Although orbitals are very powerful concepts, experimentally only the electron densities and energy levels are directly observable. As has been shown in recent publications, angle-resolved photoemission (ARPES) intensity maps of organic molecular layers are related to the absolute value of the Fourier transform of the initial state molecular orbital. However, the lost phase information impedes the back-transformation of the orbital into real space. Here, we show how molecular orbital images as well as the absent phase information can be retrieved by applying an iterative procedure which takes experimental ARPES maps as input and only assumes spatial confinement of the orbital. The method is demonstrated for several molecular orbitals of two proto-typical pi-conjugated molecules: the LUMO, HOMO, and HOMO-1 of pentacene, and the LUMO and HOMO of PTCDA. The technique is simple and robust and further emphasizes the capabilities of ARPES looking at spatial distributions of wave functions of adsorbed molecules thereby complementing data obtained from scanning probe methods.

  1. Room temperature differential conductance measurements of triethylamine molecules adsorbed on Si(001).

    Science.gov (United States)

    Naitabdi, Ahmed; Rochet, François; Carniato, Stéphane; Bournel, Fabrice; Gallet, Jean-Jacques

    2016-08-17

    We have measured the differential conductance of the triethylamine molecule (N(CH2CH3)3) adsorbed on Si(001)-2 × 1 at room temperature using scanning tunneling spectroscopy. Triethylamine can be engaged in a dative bonding with a silicon dimer, forming a Si-Si-N(CH2CH3)3 unit. We have examined the datively bonded adduct, either as an isolated molecule, or within an ordered molecular domain (reconstructed 4 × 2). The differential conductance curves, supported by DFT calculations, show that in the explored energy window (±2.5 near the Fermi level) the main features stem from the uncapped dangling bonds of the reacted dimer and of the adjacent unreacted ones that are electronically coupled The formation of a molecular domain, in which one dimer in two is left unreacted, is reflected in a shift of the up dimer atom occupied level away from the Fermi level, likely due to an increased π-bonding strength. In stark contrast with the preceding, pairs of dissociated molecule (a minority species) are electronically decoupled from the dimer dangling bond states. DFT calculation show that the lone-pair of the Si-N(CH2CH3)2 is a shallow level, that is clearly seen in the differential conductance curve. PMID:27499070

  2. Adsorption and self-assembly of fullerenes on Si(111)√{ 3 } ×√{ 3 }-Ag: C60 versus C70

    Science.gov (United States)

    Olyanich, D. A.; Mararov, V. V.; Utas, T. V.; Zotov, A. V.; Saranin, A. A.

    2016-11-01

    Behavior of C60 and C70 fullerenes adsorbed onto Si(111)√{ 3 } ×√{ 3 }-Ag is compared on the basis of STM observations. Such characteristics as sticking coefficient, migration rate, attachment/detachment rate from the molecular islands are considered. Room-temperature sticking coefficient for C70 is slightly greater than that for C60. Due to their non-spherical shape, C70 are less mobile than spherical C60. For both types of fullerenes, mobility of molecules on the fullerene layer is significantly retarded as compared to that on bare Si(111)√{ 3 } ×√{ 3 }-Ag surface. Self-assembly of C60 obeys layer-by-layer growth mode, while C70 follows multi-layer mode, a sign of a greater Ehrlich-Schwoebel barrier. Alternating deposition of C60 and C70 paves the way to fabricate planar C60/C70 heterostructures with the most promising results being obtained with nanostructured islands grown on C60 monomolecular layer.

  3. Effect of resonance dipole-dipole interaction on spectra of adsorbed SF6 molecules.

    Science.gov (United States)

    Dobrotvorskaia, Anna N; Kolomiitsova, Tatiana D; Petrov, Sergey N; Shchepkin, Dmitriy N; Smirnov, Konstantin S; Tsyganenko, Alexey A

    2015-09-01

    Adsorption of SF6 on zinc oxide and on silicalite-1 was investigated by a combination of IR spectroscopy with the calculations of spectra by means of a modernized model, developed previously for liquids. Comparison of the experimental spectra and the results of modeling shows that the complex band shapes in spectra of adsorbed molecules with extremely high absorbance are due to the strong resonance dipole-dipole interaction (RDDI) rather that the surface heterogeneity or the presence of specific surface sites. Perfect agreement between calculated and observed spectra was found for ZnO, while some dissimilarity in band intensities for silicalite-1 was attributed to complicated geometry of molecular arrangement in the channels. PMID:25897721

  4. C60 as a Probe for Astrophysical Environments

    Science.gov (United States)

    Brieva, A. C.; Gredel, R.; Jäger, C.; Huisken, F.; Henning, T.

    2016-08-01

    The C60 molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes (T 1u) near 18.9, 17.4, 8.5, and 7.0 μm. The strengths of the mid-infrared emission bands have been used to infer astrophysical conditions in the fullerene-rich regions. Widely varying values of the relative intrinsic strengths (RIS) of these four bands are reported in laboratory and theoretical papers, which impedes the derivation of the excitation mechanism of C60 in the astrophysical sources. The spectroscopic analysis of the C60 samples produced with our method delivers highly reproducible RIS values of 100, 25 ± 1, 26 ± 1 and 40 ± 4. A comparison of the inferred C60 emission band strengths with the astrophysical data shows that the observed strengths cannot be explained in terms of fluorescent or thermal emission alone. The large range in the observed 17.4 μm/18.9 μm emission ratios indicates that either the emission bands contain significant contributions from emitters other than C60, or that the population distribution among the C60 vibrational modes is affected by physical processes other than thermal or UV excitation, such as chemo-luminescence from nascent C60 or possibly Poincaré fluorescence resulting from an inverse internal energy conversion. We have carefully analyzed the effect of the weakly active fundamental modes and second order modes in the mid-infrared spectrum of C60, and propose that neutral C60 is the carrier of the unidentified emission band at 6.49 μm which has been observed in fullerene-rich environments.

  5. Iron ion implantation into C60 layer

    International Nuclear Information System (INIS)

    Complete text of publication follows. The soccer ball shaped carbon molecule consisting of 60 carbon atoms (C60, fullerene) was discovered in 1985. Since that time the fullerene has become intensively studied. This special molecule has much potential in medical care, biotechnology and nanotechnology. We are motivated to produce special type fullerenes, so called endohedral fullerenes (some alien atoms are encapsulated inside the fullerene cage). The spring of our motivation is that the Fe at C60 could be applied as a contrast material for MRI (Magnetic Resonance Imaging) or microwave heat therapy. One way to make X at C60 is the surface production using an ECRIS (Electron Cyclotron Resonance Ion Source). An evaporated or preprepared fullerene layer is irradiated by ions to form a new material during the implantation. By this method several kinds of atomic species, such as Li, Na, K, Rb, Xe were encapsulated into the fullerenes. However evidence for the Fe at C60 has not been found yet. During the analysis of the irradiated samples three questions must be answered. 1. Are there iron atoms in the layer and where? 2. Does the iron bond to the fullerene? 3. How does the iron bond to the fullerene, inside or outside? Using different investigation tools, SNMS (Secondary Neural Mass Spectrometer), MALDI-TOF (Matrix Assisted Laser Desorption Ionization Time of Flight), XPS (Xray Photoelectron Spectroscopy) or HPLC (High-Performance Liquid Chromatography), all these questions could be clarified step by step. In this paper we made the first steps to answer the first question: fullerene layers irradiated by iron ion beam delivered by the ATOMKI-ECRIS have been analyzed by the ATOMKI-SNMS. The evaporated 90 - 120 nm thick fullerene layers on Si holder were irradiated by Fe5+ and Fe+ ion beams produced from Ferrocene vapor. Samples were irradiated with two different doses (5 1018 ion/cm3 and 1022 ion/cm3) at four ion energies (65 keV, 6.5 keV, 0.2 keV and two of these samples

  6. Structure and dynamics of monolayer films of squalane molecules adsorbed on a solid surface

    Science.gov (United States)

    D. T Enevoldsen, A.; Hansen, F. Y.; Diama, A.; Taub, H.

    2003-03-01

    Squalane is a branched alkane (C_30H_62). It consists of a straight chain with 24 carbon atoms, as in tetracosane (C_24H_50), and has six methyl side groups. Branched polymers such as squalane are thought to be better lubricants than n-alkanes. At low temperature, our molecular dynamics (MD) simulations show that the molecules form an ordered monolayer which melts at approximately 325 K compared to the tetracosane monolayer melting point of ˜ 340 K. Our MD simulations indicate the same melting mechanism in the squalane monolayer that was found previously for tetracosane (F. Y. Hansen and H. Taub, Phys. Rev. Lett. 69, 652 (1992).) They also show that the adsorbed molecules are distorted from an all-trans carbon backbone in contrast to what was found for tetracosane. This may explain why the Bragg diffraction peaks were observed to be broader for the squalane monolayer than for tetracosane (D. Fuhrmann, A. P. Graham, L. Criswell, H. Mo, B. Matthies, K. W. Herwig, and H. Taub, Surf. Sci. 482-485, 77 (2001).). The diffusive motion in a squalane monolayer has been investigated by both quasielastic neutron scattering and MD simulations and compared to the dynamics in tetracosane monolayers. Focus will be on differences in the dynamics.

  7. Brownian dynamics simulation of peeling a strongly-adsorbed polymer molecule from a frictionless substrate.

    Science.gov (United States)

    Iliafar, Sara; Vezenov, Dmitri; Jagota, Anand

    2013-02-01

    We used brownian dynamics to study the peeling of a polymer molecule, represented by a freely jointed chain, from a frictionless surface in an implicit solvent with parameters representative of single-stranded DNA adsorbed on graphite. For slow peeling rates, simulations match the predictions of an equilibrium statistical thermodynamic model. We show that deviations from equilibrium peeling forces are dominated by a combination of Stokes (viscous) drag forces acting on the desorbed section of the chain and a finite rate of hopping over a desorption barrier. Characteristic velocities separating equilibrium and nonequilibrium regimes are many orders of magnitude higher than values accessible in force spectroscopy experiments. Finite probe stiffness resulted in disappearance of force spikes due to desorption of individual links predicted by the statistical thermodynamic model under displacement control. Probe fluctuations also masked sharp transitions in peeling force between blocks of distinct sequences, indicating limitation in the ability of single-molecule force spectroscopy to distinguish small differences in homologous molecular structures.

  8. Observation and analysis of Fano-like lineshapes in the Raman spectra of molecules adsorbed at metal interfaces

    OpenAIRE

    Dey, S; Banik, M; Hulkko, E.; Rodriguez, K.; Apkarian, V. A.; Galperin, M.; Nitzan, A.

    2015-01-01

    Surface enhanced Raman spectra from molecules (bipyridyl ethylene) adsorbed on gold dumbells are observed to become increasingly asymmetric (Fano-like) at higher incident light intensity. The electronic temperature (inferred from the anti-Stokes (AS) electronic Raman signal increases at the same time while no vibrational AS scattering is seen. These observations are analyzed by assuming that the molecule-metal coupling contains an intensity dependent contribution (resulting from light-induced...

  9. Structural and Electrical Investigation of C60-Graphene Vertical Heterostructures.

    Science.gov (United States)

    Kim, Kwanpyo; Lee, Tae Hoon; Santos, Elton J G; Jo, Pil Sung; Salleo, Alberto; Nishi, Yoshio; Bao, Zhenan

    2015-06-23

    Graphene, with its unique electronic and structural qualities, has become an important playground for studying adsorption and assembly of various materials including organic molecules. Moreover, organic/graphene vertical structures assembled by van der Waals interaction have potential for multifunctional device applications. Here, we investigate structural and electrical properties of vertical heterostructures composed of C60 thin film on graphene. The assembled film structure of C60 on graphene is investigated using transmission electron microscopy, which reveals a uniform morphology of C60 film on graphene with a grain size as large as 500 nm. The strong epitaxial relations between C60 crystal and graphene lattice directions are found, and van der Waals ab initio calculations support the observed phenomena. Moreover, using C60-graphene heterostructures, we fabricate vertical graphene transistors incorporating n-type organic semiconducting materials with an on/off ratio above 3 × 10(3). Our work demonstrates that graphene can serve as an excellent substrate for assembly of molecules, and attained organic/graphene heterostructures have great potential for electronics applications. PMID:26027690

  10. Photosensitization of Nanocrystalline TiO2 Electrode Modifiedwith C60 Carboxylic Acid Derivatives

    Institute of Scientific and Technical Information of China (English)

    张文; 史亚茹; 甘良兵; 黄春辉; 王艳琴; 虎民

    2001-01-01

    C60 carboxylic acid derivatives can be readily adsorbed on the surface of nanocrystalline TiO2 films act as charge-transfer sensitizer. The electron transport from TiO2 to the C60 derivatives results in the generation of the cathodic photocurrent. The short-circuit photocurrent of a C60 tetracarboxylic acid is 0.45 μA/cm2 under 464 um light illumination. The photoelectric behaviour of ITO electrodes modified by the same C60 carboxylic acids is different from that of the modified TiO2 electrodes, and shows anodic photocurrent.

  11. Laser-assisted deposition of thin C60 films

    DEFF Research Database (Denmark)

    Schou, Jørgen; Canulescu, Stela; Fæster, Søren

    Metal and metal oxide films with controlled thickness from a fraction of a monolayer up more than 1000 nm and known stoichiometry can be produced by pulsed laser deposition (PLD) relatively easily, and (PLD) is now a standard technique in all major research laboratories within materials science....... However, organic materials are usually not well suited for direct laser irradiation, since the organic molecules may suffer from fragmentation by the laser light. We have, therefore, explored the possible fragmentation of organic molecules by attempting to produce thin films of C60 which is a strongly...... bound carbon molecule with a well-defined mass (M = 720 amu) and therefore a good, organic test molecule. C60 fullerene thin films of average thickness of more than 100 nm was produced in vacuum by matrix-assisted pulsed laser evaporation (MAPLE). A 355 nm Nd:YAG laser was directed onto a frozen target...

  12. 15 CFR 8c.60 - Communications.

    Science.gov (United States)

    2010-01-01

    ... 15 Commerce and Foreign Trade 1 2010-01-01 2010-01-01 false Communications. 8c.60 Section 8c.60 Commerce and Foreign Trade Office of the Secretary of Commerce ENFORCEMENT OF NONDISCRIMINATION ON THE... Communications. (a) The agency shall take appropriate steps to ensure effective communication with...

  13. Nature of free-electron-like states in PTCDA molecules adsorbed on an Ag(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Persson, Mats; Dyer, Matthew [Surface Science Research Centre, University of Liverpool, L69 3BX Liverpool (United Kingdom)

    2009-07-01

    Advances in molecular assembly experiments on metal surfaces and potential applications arising from them call for a better understanding of the electronic structure at the interface of metals and organic systems. There is a high interest in delocalized electronic states, because of their potential use in molecular and opto-electronics applications. Recently, unoccupied, free-electron-like states arising in mono layers of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) molecules adsorbed on an Ag(111) surface at energies close to the Fermi energy have been observed by scanning tunneling and photoemission spectroscopies. So as to reveal the nature of these delocalized states we have carried out a density functional study of the electronic structure and local density of states of these systems. We show that the observed free-electron state originates from a Shockley surface state (SS) at the zone centre of the bare surface. The SS is shifted up by the interaction with the organic overlayer.

  14. Nuclear magnetic resonance study of the structure of simple molecules adsorbed on metal surfaces: acetylene on platinum

    International Nuclear Information System (INIS)

    We have used NMR to determine the structure of acetylene (HC - CH) adsorbed at room temperature on small platinum particles by studying the 13C-13C, 13C-1H, and 1H-1H dipolar interactions among the nuclei in the adsorbed molecules. We find a model of 77% CCH2 and 23% HCCH to be the only one consistent with all of our data. The C-C bond length of the majority species, CCH2, is determined as 1.44 +- 0.02 A, midway between a single and double bond, suggesting that both carbon atoms bond to the surface. 36 references, 29 figures, 1 table

  15. Magnetic transitions induced by tunneling electrons in individual adsorbed M-phthalocyanine molecules (M=Fe and Co)

    OpenAIRE

    Gauyacq, J. P.; Novaes, Frederico D; Lorente, N.

    2010-01-01

    We report on a theoretical study of magnetic transitions induced by tunnelling electrons in individual adsorbed M-Phthalocyanine (M-Pc) molecules where M is a metal atom: Fe-Pc on a Cu(110)(2$\\times$1)-O surface and Co-Pc layers on Pb(111) islands. The magnetic transitions correspond to the change of orientation of the spin angular momentum of the metal ion with respect to the surroundings and possibly an applied magnetic field. The adsorbed Fe-Pc system is studied with a Density Functional T...

  16. Direct comparison of the electronic coupling efficiency of sulfur and selenium alligator clips for molecules adsorbed onto gold electrodes

    International Nuclear Information System (INIS)

    Scanning tunneling microscopy experiments have been performed to compare the electronic coupling provided by S and by Se used as alligator clips for bisthiol- and biselenol-terthiophene molecules adsorbed onto gold. The molecules were inserted in a dodecanethiol (DT) self-assembled monolayer. Their apparent height above the dodecanethiol matrix was used as a measure of the electronic coupling strength corresponding to S and Se, respectively. We show that the insertion behaviors of the two molecules are qualitatively the same, and that Se provides systematically a better coupling link than S, whatever the tunneling conditions

  17. Detection of adsorbed explosive molecules using thermal response of suspended microfabricated bridges

    DEFF Research Database (Denmark)

    Yi, Dechang; Greve, Anders; Hales, Jan Harry;

    2008-01-01

    Here we present a thermophysical technique that is capable of differentiating vapor phase adsorbed explosives from nonexplosives and is additionally capable of differentiating individual species of common explosive vapors. This technique utilizes pairs of suspended microfabricated silicon bridges...... that can be heated in a controlled fashion. The differential thermal response of the bridges with and without adsorbed explosive vapor shows unique and reproducible characteristics depending on the nature of the adsorbed explosives. The tunable heating rate method described here is capable of providing...... unique signals for subnanogram quantities of adsorbed explosives within 50 ms. (C) 2008 American Institute of Physics....

  18. Binary molecular layers of C-60 and copper phthalocyanine on Au(111) : Self-organized nanostructuring

    NARCIS (Netherlands)

    Stöhr, Meike; Wagner, Thorsten; Gabriel, Markus; Weyers, Bastian; Möller, Rolf

    2001-01-01

    The binary molecular system of C-60 and copper phthalocyanine(CuPc) molecules has been investigated by scanning tunneling microscopy (STM) at room temperature and at 50 K. As substrate Au(111) was chosen. When C-60 and CuPc molecules are sequentially deposited, it is found that well-ordered domains

  19. Effects of molecule-insulator interaction on geometric property of a single phthalocyanine molecule adsorbed on an ultrathin NaCl film

    Science.gov (United States)

    Miwa, Kuniyuki; Imada, Hiroshi; Kawahara, Shota; Kim, Yousoo

    2016-04-01

    The adsorption structure and orientation of a metal-free phthalocyanine (H2Pc ) and a magnesium phthalocyanine (MgPc) on a bilayer of NaCl films were investigated both theoretically and experimentally by means of first-principles calculations based on density functional theory and by scanning tunneling microscopy. H2Pc is adsorbed with its center over the sodium cation, and H-N bonds in the molecule are aligned with the [100] or [010] surface direction of a bilayer (001)-terminated NaCl film. The most stable structures of MgPc on the NaCl film show two kinds of orientations corresponding to the molecule rotated by ±7∘ relative to the [110] surface direction, with the Mg cation positioned over the chlorine anion in both cases. The energetic barrier for switching between these orientations is as low as 9.0 meV, and during an STM measurement, an orientational change of MgPc can be observed. The interaction between the adsorbed molecule and the NaCl film were analyzed in terms of dispersion interaction, Mg-Cl chemical bonding, and electrostatic interaction. It is found that the small electrostatic interaction between the molecule and the film gives a dominant contribution to determining the molecular orientation. Our detailed and comprehensive studies of the molecule-insulator interaction will provide knowledge to understand and control the properties of molecules on an insulating material.

  20. Photoionization of the fullerene ion C60+

    OpenAIRE

    Polozkov, R. G.; Ivanov, V. K.; Solov'yov, A. V.

    2004-01-01

    Photoionization cross section of the fullerene ion C60+ has been calculated within a single-electron approximation and also by using a consistent many-body theory accounting for many-electron correlations.

  1. Angular resolved photoionization of C60 by femtosecond laser pulses

    Science.gov (United States)

    Li, Hui; Wang, Zhenhua; Suessmann, Frederik; Zherebtsov, Sergey; Skruszewicz, Slawomir; Tiggesbaeumker, Josef; Fennel, Thomas; Meiwes-Broer, Karl-Heinz; Cocke, C.; Kling, Matthias; JRM laboratory, Kansas State University Team; University of Rostock Collaboration; Max-Planck InstitutQuantumoptik Collaboration

    2013-03-01

    Neutral C60 molecules are ionized by intense femtosecond laser pulses around the wavelength of 800 nm with pulse durations 4 fs and 30 fs. We measure photoelectrons utilizing velocity-map imaging (VMI) and analyze the photoelectron angular distributions. For particular photoelectron energies, these distributions might reflect the excitation and ionization of superatomic molecular orbitals (SAMOs) which have been theoretically predicted and only recently experimentally observed. SAMOs arise from the hollow core spherical structures of the C60 molecules and differ from Rydberg states of C60 by their potential to exhibit electron density within the C60 cage. We have recorded the carrier envelope phase (CEP) dependence of the electron emission for 4 fs pulses using single shot CEP-tagging. The CEP-dependent asymmetry in the electron emission is observed to strongly depend on the laser polarization. Furthermore, the amplitudes and phases of the CEP-dependent electron emission are analyzed and show that thermal electron emission can be avoided enabling a more direct comparison to theory.

  2. James C. McGroddy Prize Talk: What Was New About C60

    Science.gov (United States)

    Haddon, Robert

    2008-03-01

    C60 was named molecule of the year by Science in 1991, and in this talk I will discuss what I consider to be the most novel features of the molecule. In some ways C60 is truly unique and the discovery of the molecule in 1985 and its subsequent synthesis in 1990 blazed a trail of new chemical and physical properties that is unlikely to be surpassed by any other molecule. I will discuss the electronic structure of C60, its magnetism, and the conductivity and superconductivity shown by the alkali metal-doped phases.

  3. Continuous symmetry of C60 fullerene and its derivatives.

    Science.gov (United States)

    Sheka, E F; Razbirin, B S; Nelson, D K

    2011-04-21

    Conventionally, the I(h) symmetry of fullerene C(60) is accepted, which is supported by numerous calculations. However, this conclusion results from the consideration of the molecule electron system, of its odd electrons in particular, in a closed-shell approximation without taking the electron spin into account. Passing to the open-shell approximation has led to both the energy and the symmetry lowering up to C(i). Seemingly contradicting to a high-symmetry pattern of experimental recording, particularly concerning the molecule electronic spectra, the finding is considered in this Article from the continuous symmetry viewpoint. Exploiting continuous symmetry measure and continuous symmetry level approaches, it was shown that formal C(i) symmetry of the molecule is by 99.99% I(h). A similar continuous symmetry analysis of the fullerene monoderivatives gives a reasonable explanation of a large variety of their optical spectra patterns within the framework of the same C(1) formal symmetry exhibiting a strong stability of the C(60) skeleton. TOC color pictures present chemical portrait of C(60) in terms of atomic chemical susceptibility (Sheka, E. Fullerenes: Nanochemistry, Nanomagnetism, Nanomedicine, Nanophotonics; CRC Press: Taylor and Francis Group, Boca Raton, 2011).

  4. Preparation of theoretical scanning tunneling microscope images of adsorbed molecules: a theoretical study of benzene on the Cu(110) surface

    International Nuclear Information System (INIS)

    Full text: Since its development in 1982, the Scanning Tunneling Microscope (STM) has developed into a powerful tool for the study of surfaces and adsorbates. However, the utility of the technique can be further enhanced through the development of techniques for generating theoretical STM images. This is particularly true when studying molecules adsorbed on a substrate, as the results are often interpreted superficially due to an inadequate understanding of the orbital overlap probed in the experiment. A method of preparing theoretical scanning tunneling microscope (STM) images using comparatively inexpensive desktop computers and the commercially available CRYSTAL98 package is presented through a study of benzene adsorbed on the Cu(110) surface. Density Functional Theory (DFT) and Hartree-Fock (HF) methods are used to model clean Cu(110) slabs of various thicknesses and to simulate the adsorption of benzene onto these slabs. Eight possible orientations of benzene on the Cu(110) surface are proposed, and the optimum orientation according to the calculations is presented. Theoretical STM images of the Cu(110) surface and benzene adsorbed on the Cu(110) surface are compared with experimental STM images of the system from a published study. Significant differences are observed and are examined in detail

  5. Carbonization process and SiC formation at C60/Si(111) interface studied by SRPES

    International Nuclear Information System (INIS)

    Carbonization process and SiC formation upon annealing the Si(111) surface covered by C60 molecules with the thickness of 1.3 nm have been investigated by using synchrotron radiation photoelectron spectroscopy (SRPES), X-ray photoemission (XPS) and reflection high energy electron diffraction (RHEED) in NSRL. C60 molecules are chemisorbed on the Si(111) surface at room temperature, via Si-C60 hybridization to form covalent bonds, which can be explained by adsorption model including two adsorption configurations S3 and L With annealing the sample, the Si-C60 hybridization weakened C-C bonds internally in C60 molecules and enhanced the formation of SixC60, an intermediate species. Further annealing the sample to 650 deg. C will lead to the decomposition of C60 molecules, the released carbon fragment will bond with external silicon atoms to form SiC. While annealing the sample to 850 deg. C, decomposition of all C60 molecules was accomplished, and only a SiC film was left on the surface

  6. C60 as a probe for astrophysical environments

    CERN Document Server

    Brieva, Abel; Jaeger, Cornelia; Huisken, Friedrich; Henning, Thomas

    2016-01-01

    The C60 molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes (T1u) near 18.9 {\\mu}m, 17.4 {\\mu}m, 8.5 {\\mu}m, and 7.0 {\\mu}m. The strengths of the mid-infrared emission bands have been used to infer astrophysical conditions in the fullerene-rich regions. Widely varying values of the relative intrinsic strengths (RIS) of these four bands are reported in laboratory and theoretical papers, which impedes the derivation of the excitation mechanism of C60 in the astrophysical sources. The spectroscopic analysis of the C60 samples produced with our method delivers highly reproducible RIS values of 100, 25 +- 1, 26 +- 1 and 40 +- 4. A comparison of the inferred C60 emission band strengths with the astrophysical data shows that the observed strengths cannot be explained in terms of fluorescent or thermal emission alone. The large range in the observed 17.4 {\\mu}m/18.9 {\\mu}m emission ratios indicates that either the emission bands co...

  7. Adsorption energy and geometry of adsorbed organic molecules on Au(111) probed by surface-state photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Ziroff, Johannes; Forster, Frank [Universitaet Wuerzburg, Experimentelle Physik II, D-97074 Wuerzburg (Germany); Reinert, Friedrich [Universitaet Wuerzburg, Experimentelle Physik II, D-97074 Wuerzburg (Germany); Forschungszentrum Karlsruhe, Gemeinschaftslabor fuer Nanoanalytik, D-76021 Karlsruhe (Germany)

    2009-07-01

    The modification of the Au(111) surface states by an adsorbed monolayer of large {pi}-conjugated molecules (PTCDA, NTCDA, CuPc) was investigated by high-resolution angle-resolved photoelectron spectroscopy. We determined binding energy, band mass, and Rashba-splitting and discuss the results in the context of rare-gas adsorption on noble metals. This comparison allows the determination of the bonding strength of the adsorbates, found to be physisorptive with derived binding energies per molecule of 2.0 eV for PTCDA and 1.5 eV for NTCDA. We will also present a superstructure model for the NTCDA/Au(111) system, deduced from low energy electron diffraction images in combination with band-backfolding of the Tamm and Shockley states. The coverage dependent evolution of the surface states was also investigated for the three molecules, giving evidence for a dilute-phase growth of the CuPc molecule on the Au(111) surface.

  8. Charge-transfer photodissociation of adsorbed molecules via electron image states

    CERN Document Server

    Jensen, E T

    2007-01-01

    The 248nm and 193nm photodissociation of submonolayer quantities of CH$_3$Br and CH$_3$I adsorbed on thin layers of n-hexane indicate that the dissociation is caused by dissociative electron attachment from sub-vacuum level photoelectrons created in the copper substrate. The characteristics of this photodissociation-- translation energy distributions and coverage dependences show that the dissociation is mediated by an image potential state which temporarily traps the photoelectrons near the n-hexane--vacuum interface, and then the charge transfers from this image state to the affinity level of a co-adsorbed halomethane which then dissociates.

  9. Dynamical fragmentation of C60 ions

    International Nuclear Information System (INIS)

    The distribution of fragments resulting from collisions between 50--200-keV C60+ ions and H2 and He is found to follow approximately a simple power law I(m)=cpm where p is a constant depending on both energy and target gas, and m is the number of missing ''pairs'' of carbon atoms. Based on this observation, a new dynamical fragmentation model involving the ratio of two characteristic times is proposed. In collisions by 300-keV C60++ ions, the singly charged products are distributed quite differently, which implies the first evidence of the presence of charge-separation reactions

  10. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    Energy Technology Data Exchange (ETDEWEB)

    Kenny, T.W.

    1989-05-01

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of /sup 4/He adsorbed on metallic films. In contrast to measurements of /sup 4/He adsorbed on all other insulating substrates, we have shown that /sup 4/He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, /sup 4/He adsorbed on sapphire and on Ag films and H/sub 2/ adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs.

  11. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    International Nuclear Information System (INIS)

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of 4He adsorbed on metallic films. In contrast to measurements of 4He adsorbed on all other insulating substrates, we have shown that 4He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, 4He adsorbed on sapphire and on Ag films and H2 adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs

  12. STM/STS observation of ferrocene derivative adduct to C60 on HOPG

    International Nuclear Information System (INIS)

    The C60ONCFn cycloadduct (Fn=ferrocene) was prepared in the reaction between C60 and ferrocene oxime, the ferrocene derivative was bound to C60 at the 6-6 bond by a heterocyclic oxygen-nitrogen-carbon ring; the compound was stable in air. The compound dissolved in dichloroethane was deposited on HOPG and observed by UHV STM/STS methods. The molecules of C60ONCFn formed several-microns-long straight chains with clearly visible adducted groups pointing to one side of the chain. The STM/STS observations are discussed within the terms of semiempirical quantum chemical molecular modeling

  13. Theoretical Study of the Ozonolysis of C60: Primary Ozonide Formation, Dissociation, and Multiple Ozone Additions

    OpenAIRE

    Chapleski, Robert C., Jr.; Morris, John R.; Troya, Diego

    2014-01-01

    We present an investigation of the reaction of ozone with C60 fullerene using electronic structure methods. Motivated by recent experiments of ozone exposure to a C60 film, we have characterized stationary points in the potential energy surface for the reactions of O3 with C60 that include both the formation of primary ozonide and subsequent dissociation reactions of this intermediate that lead to C_C bond cleavage. We have also investigated the addition of multiple O3 molecules to the C60 ca...

  14. Charge transfer and formation of conducting C60 monolayers at C60/noble-metal interfaces

    Science.gov (United States)

    Nouchi, Ryo; Kanno, Ikuo

    2005-05-01

    The resistance of a conducting C60 monolayer formed on a polycrystalline Ag film was found to be 0.7±0.1kΩ by in situ resistance measurements. By another series of in situ resistance measurements, the surface scattering cross sections, whose magnitude represents the relative amount of transferred charge, were evaluated as 100Å2 for C60/Au, and 150Å2 for C60/Cu and C60/Ag systems. However, comparison with previous results obtained for monolayers formed on Au and Cu films showed that the resistances of conducting C60 monolayers do not show a simple dependence on the transferred charge. Atomic force microscopy measurements revealed that the grain size of the underlying noble metals also plays an important role.

  15. Tailorable acceptor ${\\rm C}_{60-n}{\\rm B}_{n}$ and donor ${\\rm C}_{60-m}{\\rm N}_{m}$ pairs for molecular electronics

    OpenAIRE

    Xie, Rui-Hua; Bryant, Garnett W.; Zhao, Jijun; Smith Jr, Vedene H.; Di Carlo, Aldo; Pecchia, Alessandro

    2003-01-01

    Our first-principles calculations demonstrate that ${\\rm C}_{60-n}{\\rm B}_{n}$ and ${\\rm C}_{60-m}{\\rm N}_{m}$ molecules can be engineered as the acceptors and donors, respectively, which are needed for molecular electronics, by properly controlling the number $n$ and $m$ of the substitutional dopants in ${\\rm C}_{60}$. As an example, we show that acceptor ${\\rm C}_{48}{\\rm B}_{12}$ and donor ${\\rm C}_{48}{\\rm N}_{12}$ are promising components for molecular rectifiers, carbon nanotube-based $...

  16. Radioiodination of C60 derivative C60(OH)xOy

    International Nuclear Information System (INIS)

    Water-soluble fullerene derivative C60(OH)xOy was radioiodinated with the iodogen method. The labeling yield was determined by radio-TLC. The effects of pH value, reaction time, temperature and amount of the iodogen on the labeling yield were studied. The labeled product was purified by Sephadex G-25 column chromatography and then stability of 125I-C60(OH)xOy was examined. The results showed that the radiochemical purity of 125I-C60(OH)xOy solution with benzylalcohol remained 82.7% after 43 hours. (author)

  17. Electric-field-dependent empirical potentials for molecules and crystals: a first application to flexible water molecule adsorbed in zeolites

    OpenAIRE

    Cicu, P.; Demontis, Pierfranco; Spanu, Silvano; Suffritti, Giuseppe Baldovino; Tilocca, Antonio

    2000-01-01

    A general method to include electric-field-dependent terms in empirical potential functions representing interatomic interactions is proposed. It is applied to derive an intramolecular potential model for the water molecule able to reproduce the effects of an electric field on its geometry and dynamics: to enlarge the HOH angle, to increase slightly the OH bond lengths, to red-shift the stretching vibrational frequencies, and to blue-shift slightly the bending mode frequency. These effects ha...

  18. Electronic Structure of Crystalline Buckyballs: fcc-C60

    Science.gov (United States)

    Jalali-Asadabadi, Saeid; Ghasemikhah, E.; Ouahrani, T.; Nourozi, B.; Bayat-Bayatani, M.; Javanbakht, S.; Aliabad, H. A. Rahnamaye; Ahmad, Iftikhar; Nematollahi, J.; Yazdani-Kachoei, M.

    2016-01-01

    The electronic properties of pristine fcc-C60 are calculated by utilizing a variety of density functional theory (DFT) approaches including the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), PBE-GGA+DFT-D3(vdW), Engel and Vosko GGA (EV-GGA), GGA plus Hubbard U parameter (GGA+U), hybrids Becke-Perdew-Wang hybrid functional (B3PW91), Becke-Lee-Yang-Parr hybrid functional (B3LYP), the PBE exchange-correlation functional (PBE0), and Tran and Blaha regular and non-regular modified Becke and Johnson (TB-mBJ) potential within a DFT frame work using augmented plane waves plus local orbital method. The comparison of the calculated results with the experimental values shows that the non-regular TB-mBJ method reproduces a correct experimental direct band gap of 2.12 eV at X symmetry for this compound. The effectiveness of this theoretical approach in the reproduction of the experimental band gap is due to the proper treatment of the electrons in the interstitial region of the crystal. Our results show that the C60 clusters are weakly interacting with each other in the fcc crystal. This study also reveals that the five-fold degeneracies of the isolated C60 molecule due to its icosahedral symmetry are completely lifted at an X symmetry point by the crystal field.

  19. Adsorbed states of chlorophenol on Cu(110) and controlled switching of single-molecule junctions

    Science.gov (United States)

    Okuyama, H.; Kitaguchi, Y.; Hattori, T.; Ueda, Y.; Ferrer, N. G.; Hatta, S.; Aruga, T.

    2016-06-01

    A molecular junction of substituted benzene (chlorophenol) is fabricated and controlled by using a scanning tunneling microscope (STM). Prior to the junction formation, the bonding geometry of the molecule on the surface is characterized by STM and electron energy loss spectroscopy (EELS). EELS shows that the OH group of chlorophenol is dissociated on Cu(110) and that the molecule is bonded nearly flat to the surface via an O atom, with the Cl group intact. We demonstrate controlled contact of an STM tip to the "available" Cl group and lift-up of the molecule while it is anchored to the surface via an O atom. The asymmetric bonding motifs of the molecule to the electrodes allow for reversible control of the junction.

  20. METALLIC PHASE AND INSULATING CHARACTER OF ALKALI-EARTH METAL DOPED C60

    Institute of Scientific and Technical Information of China (English)

    曹阳; 陈良进; 陈波; 冯建文; 陈文建

    1995-01-01

    The three dimensional EHMO crystal orbital calculations for crystalline Ba6 C60,Ca3 C60 and Ca5 C60 are reported.The ground state of partially doped Ca3 C60 is found to be insulating with an indrect energy gap of 0.5eV.In contrast,the Ca5 C60 forms a metallic conducting phase with a set of three half-filled bands crossing the Fermi level which is Found to locate close to a peak of the density of state. The character of crystal orbitals near the Fermilevel for both Ca3 C60 and Ca5 C60 is completely carbon-like.In both cases the Ca3 atoms are almost fully ionized and C60 molecules form a stable negative charge state with six to ten additional electrons.The conductivity of Ba6 C60 is resuted from the incomplete charge tranfer.The valance charge of every Ba ion is about 0.33.The total charge tranfer of six Ba atoms is almost the same as that of five Ca atoms.

  1. CO molecular impurity influence on fullerite C60 structural and thermodynamical properties in a wide range of sorption temperatures

    International Nuclear Information System (INIS)

    The influence of CO sorption at pressure P = 30 atm in temperature range 150-600 C on fullerite C60 structural and thermodynamical properties re-searched by powder x-ray diffraction methods. Sorption kinetics investigated by construction of C60 lattice parameter dependences of CO molecules sorption time. At temperature T > 300C CO molecules dissociation detected, which accompanied by carbonic powder precipitation and chemical interaction of atomic oxygen with C60 molecules, with CO and, probably, with carbonic condensate. These processes have a strong in-fluence on fullerite C60 structural characteristics, that leads, particularly, to nonmonotonic lattice parameter and volume of matrix dependences from the impurity sorption temperature. At the physical sorption area a solid solutions concentrations established for C60(CO)x poly- and monocrystalline samples at two sorption regimes (150 and 250 C). The character of CO molecules influence on lattice parameter and orientational transition temperature of fullerite C60 defined to be linear.

  2. Laser deposition, vibrational spectroscopy, NMR spectroscopy and STM imaging of C60 and C70

    International Nuclear Information System (INIS)

    The authors of this paper demonstrated that C60 and C70, as well as other fullerenes, can be deposited and accumulated on surfaces using laser ablation of graphite in an inert gas atmosphere. Indicating the presence of C60 in carbon soot, the authors showed that samples consisting exclusively of C60 and C70 can be sublimed from such soot. Vibrational Raman spectra of C60 and C70 were obtained from these samples. The C60 spectrum is consistent with the calculated spectrum of Buckminsterfullerene, and the strongest three lines can be assigned on the basis of frequency and polarization. The NMR spectrum of dissolved C60 was then obtained, and found to consist of a single resonance, establishing the Icosahedral symmetry of this molecule. STM images of the C60 molecules on a Au(111) crystal face show that these clusters form hexagonal arrays with an intercluster spacing of 11.0 Angstrom and are mobile at ambient temperature. Distinctly taller species evident in the arrays are believed to be C70 clusters. Vibrational Raman and infrared spectra have also been obtained for separated C60 and C70

  3. Doubly-charged Negative Ion of C60 Molecule

    OpenAIRE

    Msezane, A. Z.; Baltenkov, A S

    2016-01-01

    Within the Dirac- and Lorentz-bubble potential models an electronic structure of the doubly-charged negative ion has been studied by a variational method. It is shown that even in the first approximation of this method when a trial wave function of the two electrons is represented as a product of one-electron functions the total energy of the system is negative, a manifestation of the existence of a stable state of the doubly-charged negative ion in these models. The second electron affinity ...

  4. Energy spectrum of C60 fullerene

    Science.gov (United States)

    Mironov, G. I.; Murzashev, A. I.

    2011-11-01

    The energy spectrum of the C60 fullerene has been calculated in terms of the Shubin-Vonsovskii-Hubbard model using an approximation of static fluctuations. Based on the spectrum, the optical absorption bands at 4.84, 5.88, and 6.30 eV observed experimentally have been successfully explained. It has been concluded that the model used is applicable for the calculation of the energy spectrum and the energy properties of other nanosystems, such as fullerenes of higher orders, carbon nanotubes, and grafen planes.

  5. Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Changjie; Zhu, Huili, E-mail: hlzhu@jmu.edu.cn [Department of Physics, School of Science, Jimei University, Xiamen 361021 (China); Yang, Weihuang [Division of Physics and Applied Physics, School of Physical and Mathematical Science, Nanyang Technological University, Singapore 637371 (Singapore)

    2015-06-07

    Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS{sub 2} upon adsorption of various gas molecules (H{sub 2}, O{sub 2}, H{sub 2}O, NH{sub 3}, NO, NO{sub 2}, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS{sub 2} with a low degree of charge transfer and accept charge from the monolayer, except for NH{sub 3}, which is a charge donor. Band structure calculations showed that the valence and conduction bands of monolayer WS{sub 2} are not significantly altered upon adsorption of H{sub 2}, H{sub 2}O, NH{sub 3}, and CO, whereas the lowest unoccupied molecular orbitals of O{sub 2}, NO, and NO{sub 2} are pinned around the Fermi-level when these molecules are adsorbed on monolayer WS{sub 2}. The phenomenon of Fermi-level pinning was discussed in light of the traditional and orbital mixing charge transfer theories. The impacts of the charge transfer mechanism on Fermi-level pinning were confirmed for the gas molecules adsorbed on monolayer WS{sub 2}. The proposed mechanism governing Fermi-level pinning is applicable to the systems of adsorbates on recently developed two-dimensional materials, such as graphene and transition metal dichalcogenides.

  6. Slow Diffusive Motions in a Monolayer of Tetracosane Molecules Adsorbed on Graphite

    DEFF Research Database (Denmark)

    Taub, H.; Hansen, Flemming Yssing; Criswell, L.;

    2004-01-01

    Monolayers of intermediate-length alkane molecules such as tetracosane (n-C24H50 or C24) serve as prototypes for studying the interfacial dynamics of more complex polymers, including bilayer lipid membranes. Using high-resolution quasielastic neutron scattering (QNS) and exfoliated graphite...... to a temperature of similar to230 K, we observe the QNS energy width to be dispersionless, consistent with molecular dynamics simulations showing rotational motion of the molecules about their long axis. At 260 K, the QNS energy width begins to increase with wave vector transfer, suggesting onset of nonuniaxial...... rotational motion and bounded translational motion. We continue to observe QNS up to the monolayer melting temperature at similar to340 K where our simulations indicate that the only motion slow enough to be visible within our energy window results from the creation of gauche defects in the molecules....

  7. Identification of more interstellar C60+ bands

    CERN Document Server

    Walker, Gordon; Maier, John; Campbell, Ewen

    2015-01-01

    Based on gas-phase laboratory spectra at 6 K, Campbell et al. (2015) confirmed that the diffuse interstellar bands (DIBs) at 9632.7 and 9577.5A are due to absorption by the fullerene ion C60+. They also reported the detection of two other, weaker bands at 9428.5 and 9365.9A. These lie in spectral regions heavily contaminated by telluric water vapour lines. We acquired CFHT ESPaDOnS spectra of HD183143 close to the zenith and chopped with a nearby standard to correct for the telluric line absorption which enabled us to detect a DIB at 9365.9A of relative width and strength comparable to the laboratory absorption. There is a DIB of similar strength and FWHM at 9362.5A. A stellar emission feature at 9429A prevented detection of the 9428.5A band. However, a CFHT archival spectrum of HD169454, where emission is absent at 9429A, clearly shows the 9428.5A DIB with the expected strength and width. These results further confirm C60+ as a DIB carrier.

  8. Identification of More Interstellar C60+ Bands

    Science.gov (United States)

    Walker, G. A. H.; Bohlender, D. A.; Maier, J. P.; Campbell, E. K.

    2015-10-01

    Based on gas-phase laboratory spectra at 6 K, Campbell et al. confirmed that the diffuse interstellar bands (DIBs) at 9632.7 and 9577.5 Å are due to absorption by the fullerene ion {{{C}}}60+. They also reported the detection of two other, weaker bands at 9428.5 and 9365.9 Å. These lie in spectral regions heavily contaminated by telluric water vapor lines. We acquired CFHT ESPaDOnS spectra of HD 183143 close to the zenith and chopped with a nearby standard to correct for the telluric line absorption which enabled us to detect a DIB at 9365.9 Å of relative width and strength comparable to the laboratory absorption. There is a DIB of similar strength and FWHM at 9362.5 Å. A stellar emission feature at 9429 Å prevented detection of the 9428.5 Å band. However, a CFHT archival spectrum of HD 169454, where emission is absent at 9429 Å, clearly shows the 9428.5 Å DIB with the expected strength and width. These results further confirm {{{C}}}60+ as a DIB carrier. Based on observations obtained at the Canada-France-Hawaii Telescope (CFHT), which is operated by the National Research Council of Canada, the Institut National des Sciences de l’Univers of the Centre National de la Recherche Scientifique of France, and the University of Hawaii.

  9. Degradability of aged aquatic suspensions of C60 nanoparticles

    DEFF Research Database (Denmark)

    Hartmann, Nanna Isabella Bloch; Buendia, Inmaculada M.; Bak, Jimmy;

    2011-01-01

    In this study, aged aqueous suspensions of C(60) (nC(60)) were investigated in the respirometric OECD test for ready biodegradability. Two suspensions of nC(60) were prepared by stirring and aged under indirect exposure to sunlight for 36 months. ATR-FTIR analyses confirmed the presence of C(60...... biodegradable according to the standard OECD test procedure....

  10. Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C60 Fullerenes

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Dong; TANG Yong-Jian; CHENG Xin-Lu; ZHANG Hong

    2011-01-01

    The potential energies of H2 molecules with partially truncated and open cage C6o fullerenes,including Css,C55,C54(Ⅰ),C54(Ⅱ) and C46,are investigated by means of the density functional theory method.The energy barrier for one H2 molecule (with two postures) entering into the nanocage decreases from 435.59 (513.45)kcal/mol to 3.64 (-2.06) kcal/mol with the increase of the truncated pore.The grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H2 molecule inside its cavity at both 77K and 298K.All the other H2 molecules are adsorbed round the truncated pores outside the nanocages.Exceptionally,the truncated C46 can store 2.28wt% H2 molecules at 77K.Therefore,the truncating part of the C60 molecule may be a novel idea to explore C60 fullerene as a hydrogen storage material.Hydrogen is one of the clean and renewable energy carriers used to replace traditional fossil fuels,which have caused great negative effects on the environment.However,the main obstacle for the wide use of hydrogen is its dense and safe storage.[1-3] One proposed method is to physisorbe molecular hydrogen on porous materials.[4-6] Some studies found that metal organic frameworks have the potential to satisfy the goal of gravimetric density of 6wt% hydrogen,[6-9]as set by the U.S.Department of Energy in 2010.However,it is unfortunate that the synthesis of these artificially designed frames is a tremendous obstacle.%The potential energies of H2 molecules with partially truncated and open cage C60 fullerenes, including C58, C55, C54(I), C54(I) and C46, are investigated by means of the density functional theory method. The energy barrier for one H2 molecule (with two postures) entering into the nanocage decreases from 435.59 (513.45) kcal/mol to 3.64 (-2.06) kcal/mol with the increase of the truncated pore. The grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H2 molecule inside its cavity at both 77 K and 298 K. All

  11. Strong spin-filtering and spin-valve effects in a molecular V-C-60-V contact

    DEFF Research Database (Denmark)

    Koleini, Mohammad; Brandbyge, Mads

    2012-01-01

    Motivated by the recent achievements in the manipulation of C-60 molecules in STM experiments, we study theoretically the structure and electronic properties of a C-60 molecule in an STM tunneljunction with a magnetic tip and magnetic adatom on a Cu(111) surface using first-principles calculation...

  12. Some Features of Raman Scattering by Molecules Adsorbed on Metal Crystal Faces and a Fine Light Structure

    CERN Document Server

    Polubotko, A M

    2013-01-01

    The paper analyzes some experiments on Raman scattering by molecules adsorbed on the face (111) of silver monocrystals performed by A. Campion et al. From the existence of the forbidden line of benzene, the conclusion about existence of the surface field, caused by atomic structure of the surface is made. The relatively large intensity of this line allows to make a conclusion about large influence of the electromagnetic field spatial inhomogeneity in crystals on their optical properties. The difference between this field and a regular plane wave, which usually describes propagation of electromagnetic field in solids is named as a fine light structure. The influence of this structure on optical properties of solids is pointed out.

  13. Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules

    International Nuclear Information System (INIS)

    Density functional theory calculations are often used to interpret experimental shifts in core level binding energies. Calculations based on gradient-corrected (GC) exchange-correlation functionals are known to reproduce measured core level shifts (CLS) of isolated molecules and metal surfaces with reasonable accuracy. In the present study, we discuss a series of examples where the shifts calculated within a GC-functional significantly deviate from the experimental values, namely the CLS of C 1s in ethyl trifluoroacetate, Pd 3d in PdO and the O 1s shift for CO adsorbed on PdO(101). The deviations are traced to effects of the electronic self-interaction error with GC-functionals and substantially better agreements between calculated and measured CLS are obtained when a fraction of exact exchange is used in the exchange-correlation functional

  14. Two-dimensional van der Waals C60 molecular crystal

    Science.gov (United States)

    Reddy, C. D.; Gen Yu, Zhi; Zhang, Yong-Wei

    2015-07-01

    Two-dimensional (2D) atomic crystals, such as graphene and transition metal dichalcogenides et al. have drawn extraordinary attention recently. For these 2D materials, atoms within their monolayer are covalently bonded. An interesting question arises: Can molecules form a 2D monolayer crystal via van der Waals interactions? Here, we first study the structural stability of a free-standing infinite C60 molecular monolayer using molecular dynamic simulations, and find that the monolayer is stable up to 600 K. We further study the mechanical properties of the monolayer, and find that the elastic modulus, ultimate tensile stress and failure strain are 55-100 GPa, 90-155 MPa, and 1.5-2.3%, respectively, depending on the stretching orientation. The monolayer fails due to shearing and cavitation under uniaxial tensile loading. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the monolayer are found to be delocalized and as a result, the band gap is reduced to only 60% of the isolated C60 molecule. Interestingly, this band gap can be tuned up to ±30% using strain engineering. Owing to its thermal stability, low density, strain-tunable semi-conducting characteristics and large bending flexibility, this van der Waals molecular monolayer crystal presents aplenty opportunities for developing novel applications in nanoelectronics.

  15. Switching orientation of adsorbed molecules: Reverse domino on a metal surface

    Science.gov (United States)

    Braatz, C. R.; Esat, T.; Wagner, C.; Temirov, R.; Tautz, F. S.; Jakob, P.

    2016-01-01

    A thus far unknown phase of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111), characterized by an all perpendicular orientation of the planar molecules and bound to the Ag substrate through the carboxyl oxygen atoms has been identified using infrared absorption spectroscopy and scanning tunneling microscopy. Its formation process requires second layer NTCDA to squeeze into empty spaces between relaxed monolayer NTCDA molecules. Remarkably, this process causes initially parallel oriented NTCDA to likewise adopt the new, highly inclined adsorption geometry. According to our SPA-LEED and STM findings, the new phase displays a distinct long range order and shows a pronounced tendency to form 1D rows or narrow islands. We suggest that extra NTCDA preferentially transforms into the upright configuration close to existing islands and attaches to them, i.e. the transformation process proceeds in a directed and recurrent manner (reverse domino scenario). Identical processing starting with a compressed NTCDA/Ag(111) monolayer leads to a purely parallel oriented bilayer, that is, the NTCDA monolayer phase is retained and merely acts as a passive template for bilayer NTCDA. The new vertical NTCDA phase represents an unusual molecular system with π-orbitals oriented parallel to a metal surface. A substantially reduced coupling of these orbitals to Ag(111) electronic levels is conjectured, which will have a major impact on intermolecular couplings and electronically excited state lifetimes.

  16. DFT study of hydrogen storage in Pd-decorated C60 fullerene

    Science.gov (United States)

    El Mahdy, A. M.

    2015-11-01

    Hydrogen storage reactions on Pd-doped C60 fullerene are investigated by using the state-of-the-art density functional theory calculations. The Pd atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to four hydrogen molecules with average adsorption energies of 0.61, 0.45, 0.32, and 0.21 eV per hydrogen molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.8 wt%. While the desorption activation barriers of the complexes nH2 + Pd-C60 with n = 1 are outside the department of energy (DOE) domain (-0.2 to -0.6 eV), the desorption activation barriers of the complexes nH2 + Pd-C60 with n = 2-4 are inside this domain. While the interaction of 1H2 with Pd + C60 is irreversible at 459 K, the interaction of 2H2 with Pd + C60 is reversible at 529 K. The hydrogen storage of the irreversible 1H2 + Pd-C60 and reversible 2H2 + Pd-C60 interactions are characterised in terms of densities of states, infrared, Raman, and proton magnetic resonance spectra, electrophilicity, and statistical thermodynamic stability.

  17. A Relative Study on Two-photon Absorption Properties of C60 and C70

    Institute of Scientific and Technical Information of China (English)

    ZHOU,Xin(周新); REN,Ai-Min(任爱民); FENG,Ji-Kang(封继康); LIU,Xiao-Juan(刘孝娟)

    2004-01-01

    We have theoretically investigated the one- and two-photon absorption properties of C60 and C70 using the ZINDO method. From the results it is suggested that the one-photon absorption spectra are in agreement with the experimental observations. It is found that the maximum TPA cross section of C70 is more than twice that of C60,which is consistent with the experimental results. A notable point is that the TPA process of C60 is different from that of C70 as well as other ordinary conjugated molecules.

  18. Tribochemical synthesis of nano-lubricant films from adsorbed molecules at sliding solid interface: Tribo-polymers from α-pinene, pinane, and n-decane

    Science.gov (United States)

    He, Xin; Barthel, Anthony J.; Kim, Seong H.

    2016-06-01

    The mechanochemical reactions of adsorbed molecules at sliding interfaces were studied for α-pinene (C10H16), pinane (C10H18), and n-decane (C10H22) on a stainless steel substrate surface. During vapor phase lubrication, molecules adsorbed at the sliding interface could be activated by mechanical shear. Under the equilibrium adsorption condition of these molecules, the friction coefficient of sliding steel surfaces was about 0.2 and a polymeric film was tribochemically produced. The synthesis yield of α-pinene tribo-polymers was about twice as much as pinane tribo-polymers. In contrast to these strained bicyclic hydrocarbons, n-decane showed much weaker activity for tribo-polymerization at the same mechanical shear condition. These results suggested that the mechanical shear at tribological interfaces could induce the opening of the strained ring structure of α-pinene and pinane, which leads to polymerization of adsorbed molecules at the sliding track. On a stainless steel surface, such polymerization reactions of adsorbed molecules do not occur under typical surface reaction conditions. The mechanical properties and boundary lubrication efficiency of the produced tribo-polymer films are discussed.

  19. Pentaethylenehexamine-C60 for Temperature Consistent Carbon Capture

    OpenAIRE

    Fabiano, Thales; Soares, Vanessa; Andreoli, Enrico

    2015-01-01

    Fullerene C60 is directly added to and reacted with plain pentaethylenehexamine (PEHA) to give PEHA-functionalized C60 powders. The CO2 capture performance of PEHA-C60 appears to be consistent across a range of temperatures wider than that of polyethyleneimine (PEI)-modified C60, whose high CO2 capture performance drops rapidly with decreasing temperature. At about 30 °C, the CO2 capture capacity of PEHA-C60 is six times higher, 65 mg CO2/g sorbent, than that of PEI-C60, 10 mg/g. In contrast ...

  20. The manipulation of C60 in molecular arrays with an STM tip in regimes below the decomposition threshold

    International Nuclear Information System (INIS)

    The ability of scanning tunneling microscopy to manipulate selected C60 molecules within close packed C60 arrays on a (Au,In)/Si(111) surface has been examined for mild conditions below the decomposition threshold. It has been found that knockout of the chosen C60 molecule (i.e., vacancy formation) and shifting of the C60 molecule to the neighboring vacant site (if available) can be conducted for wide ranges of bias voltages (from −1.5 to +0.5 V), characteristic manipulation currents (from 0.02 to 100 nA) and powers (from 2 × 10−8 to 0.1 μW). This result implies that the manipulation is not associated with the electrical effects but rather has a purely mechanical origin. The main requirement for successful C60 knockout has been found to be to ensure a proper ‘impact parameter’ (deviation from central impact on the C60 sphere by the tip apex), which should be less than ∼1.5 Å. A certain difference has been detected for the manipulation of C60 in extended molecular arrays and molecular islands of a limited size. While it is possible to manipulate a single C60 molecule in an array, in the case of a C60 island it appears difficult to manipulate a given fullerene without affecting the other ones constituting the island. (paper)

  1. Thermoelectric properties of Bi0.5Sb1.5Te3/C60 nanocomposites

    NARCIS (Netherlands)

    Blank, V.D.; Buga, S.G.; Kulbachinskii, V.A.; Kytin, V.G.; Medvedev, V.V.; Popov, Y.M.; Stepanov, P.B.; Skok, V.F.

    2012-01-01

    A thermoelectric nanocomposite of Bi0.5Sb1.5Te3 with the C60 fullerene molecules has been synthesized and studied. The fullerene molecules provide the phonons blocking, reducing the lattice thermal conductivity. The reduction of the electrical conductivity is much less than the heat conductivity red

  2. Strain Lattice Imprinting in Graphene by C60 Intercalation at the Graphene/Cu Interface

    NARCIS (Netherlands)

    Monazami, Ehsan; Bignardi, Luca; Rudolf, Petra; Reinke, Petra

    2015-01-01

    Intercalation of C60 molecules at the graphene-substrate interface by annealing leads to amorphous and crystalline intercalated structures. A comparison of topography and electronic structure with wrinkles and moiré patterns confirms intercalation. The intercalated molecules imprint a local strain/d

  3. Aqueous solubilization of C60 fullerene by natural protein surfactants, latherin and ranaspumin-2.

    Science.gov (United States)

    Vance, Steven J; Desai, Vibhuti; Smith, Brian O; Kennedy, Malcolm W; Cooper, Alan

    2016-01-01

    C60 fullerene is not soluble in water and dispersion usually requires organic solvents, sonication or vigorous mechanical mixing. However, we show here that mixing of pristine C60 in water with natural surfactant proteins latherin and ranaspumin-2 (Rsn-2) at low concentrations yields stable aqueous dispersions with spectroscopic properties similar to those previously obtained by more vigorous methods. Particle sizes are significantly smaller than those achieved by mechanical dispersion alone, and concentrations are compatible with clusters approximating 1:1 protein:C60 stoichiometry. These proteins can also be adsorbed onto more intractable carbon nanotubes. This promises to be a convenient way to interface a range of hydrophobic nanoparticles and related materials with biological macromolecules, with potential to exploit the versatility of recombinant protein engineering in the development of nano-bio interface devices. It also has potential consequences for toxicological aspects of these and similar nanoparticles. PMID:27214760

  4. USING OF C60 FULLERENE COMPLEXES WITH ANTITUMOR DRUGS IN CHEMOTHERAPY

    Directory of Open Access Journals (Sweden)

    S. V. Prylutska

    2014-06-01

    Full Text Available The literature data and own research results concerning antitumor effect in vitro and in vivo of C60 fullerene and its derivatives, cytostatics, and conjugated systems on their basis, which enable the practical application of C60 in combined chemotherapy for treatment efficacy improving of malignant tumors are generalized. The mechanism of antitumor action of C60 fullerene in combined treatment with cytostatics is based on antioxidant properties of its molecule, thereby reducing toxic side effects of traditional drugs in a body and ability to their transport purposefully into the target cells. The unique structure of C60 enables to modify its surface with chemotherapeutic drugs. Under combined action of the "fullerene C60-chemotherapy drug" conjugate the anti-tumor effects enhancement is observed both in vitro and in vivo, namely quantity reduction of viable tumor cells, tumor reduction etc. Furthermore, protective effects of fullerene C60 and derivatives relatively toxic effects of chemotherapeutic agents in a body were observed. Conjugate auxesis empowers it to be kept longer in a cell and prolong the duration of drug action. Ability of fullerene C60 to selective accumulation provides its using for target drug delivery.

  5. C60 fragmentation in charge-changing collisions with slow Au+ ions

    International Nuclear Information System (INIS)

    We investigated ionization and fragmentation of C60 in the charge-changing collisions of 2.0 keV/amu Au+ ions with C60 molecules. We performed simultaneous measurements of product ions, the number of secondary electrons, and a charge-selected outgoing Au projectile. The production of C60+ ions was predominant in the single-electron capture (1-capture) process. In contrast, multifragmentation of C60 was predominant in the single-electron loss (1-loss) process. The multifragmentation was enhanced in the 1-loss process compared with the 1-capture process when the same number of electrons was emitted from C60. This enhancement was also observed when a fast Si ion traveled close to a carbon nucleus [T. Majima et al., Phys. Rev. A 74, 033201 (2006)]. The 1-loss process of slow Au+ ions is considered to occur closer to a carbon nucleus than does the 1-capture process. Multifragmentation of C60 is caused by internal electronic excitation although it is probably assisted by nuclear stopping when, at least, the electronic excitation of C60 is small.

  6. Probing Exciton Diffusion and Dissociation in Single-Walled Carbon Nanotube-C60 Heterojunctions

    Energy Technology Data Exchange (ETDEWEB)

    Dowgiallo, Anne-Marie; Mistry, Kevin S.; Johnson, Justin C.; Reid, Obadiah G.; Blackburn, Jeffrey L.

    2016-05-19

    The efficiency of thin-film organic photovoltaic (OPV) devices relies heavily upon the transport of excitons to type-II heterojunction interfaces, where there is sufficient driving force for exciton dissociation and ultimately the formation of charge carriers. Semiconducting single-walled carbon nanotubes (SWCNTs) are strong near-infrared absorbers that form type-II heterojunctions with fullerenes such as C60. Although the efficiencies of SWCNT-fullerene OPV devices have climbed over the past few years, questions remain regarding the fundamental factors that currently limit their performance. In this study, we determine the exciton diffusion length in the C60 layer of SWCNT-C60 bilayer active layers using femtosecond transient absorption measurements. We demonstrate that hole transfer from photoexcited C60 molecules to SWCNTs can be tracked by the growth of narrow spectroscopic signatures of holes in the SWCNT 'reporter layer'. In bilayers with thick C60 layers, the SWCNT charge-related signatures display a slow rise over hundreds of picoseconds, reflecting exciton diffusion through the C60 layer to the interface. A model based on exciton diffusion with a Beer-Lambert excitation profile, as well as Monte Carlo simulations, gives the best fit to the data as a function of C60 layer thickness using an exciton diffusion length of approximately 5 nm.

  7. Modification of the electronic properties of Au/molecule/Pd junctions by adsorbed hydrogen: a DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Kucera, Jan; Gross, Axel [Institut fuer Theoretische Chemie, Universitaet Ulm, D-89069 Ulm (Germany)

    2011-07-01

    Metal-molecule-metal contacts assembled from a Pd monolayer deposited on a Au-supported self-assembled monolayer (SAM) of 4-mercaptopyridine or 4-aminothiophenol were recently achieved by means of an electrochemical approach. Subsequent photoelectron spectroscopy showed a strongly reduced Pd density of states (DOS) at the Fermi energy. This phenomenon is still not fully comprehended, however, its understanding is crucial for the use of the sandwich design as a platform for future nanoelectronics. Periodic density functional theory (DFT) calculation revealed that the dehydrogenation of the amino group and the subsequent strong bonding of the remaining nitrogen atom to the Pd layer could explain the observed modification of the DOS. We have now extended this study in order to clarify the role of hydrogen atoms for the electronic properties of the Pd layers. In equilibrium, these layers should always show a considerable hydrogen coverage in an aqueous environment. Our calculations demonstrate that indeed the adsorbed hydrogen atoms significantly modify the electronic structure of the Pd layers.

  8. The Curators of the University of Missouri Modeling the Infrared Emission of C_60 in Space

    Science.gov (United States)

    Li, Aigen

    Fullerenes are cage-like molecules of pure carbon, such as C_60, C_70, C_76, and C_84. C_60, also known as buckminsterfullerene, is the most stable fullerene and has a soccer- ball like structure. The presence of fullerenes in space has been suggested and observationally explored since their first synthesis in the laboratory in 1985 by Harry Kroto and his colleagues which earned them the 1996 Nobel prize in chemistry. C_60 (as well as C_70) has recently been detected in reflection nebulae, post-AGB stars, protoplanetary nebulae, planetary nebulae, Herbig Ae/Be stars, and young stellar objects through their characteristic infrared emission bands. The formation of C_60 in interstellar and circumstellar environments is not firmly established. Experimental studies have shown that C_60 can be made by gas-phase condensation (e.g. through vaporization of graphite) in a hydrogen-poor environment. In view of the simultaneous detection of C_60 and PAHs in hydrogen-rich interstellar and circumstellar regions, it has also been suggested that C_60 could be generated by the decomposition of hydrogenated amorphous carbon, or the destruction of PAHs, both induced by shocks and/or UV photoprocessing. The phase (gas or solid) and excitation mechanism of C_60 in interstellar and circumstellar conditions are also hotly debated in the literature. One model suggests that C_60 is attached to dust and emits in solid-phase at the equilibrium temperature of the dust. Another model suggests that C_60 is stochastically excited by UV photons and emits in the gas-phase. We prefer the latter model as in interstellar and circumstellar conditions the energy content of a C_60 molecule is often smaller than the energy of a single starlight photon and C_60 is expected to undergo stochastical heating. We propose a two-year project to model the vibrational excitation of C_60 and calculate its infrared emission spectra in a wide variety of regions (e.g. reflection nebulae excited by stars of a range of

  9. Electron conductive three-dimensional polymer of cuboidal C60

    OpenAIRE

    Yamanaka, Shoji; Kubo, Akira; Inumaru, Kei; Komaguchi, Kenji; Kini, N. S.; Inoue, Toru; Irifune, Tetsuo

    2006-01-01

    Single crystals of three-dimensional (3D) C60 polymer were prepared by the topotactic conversion of two-dimensional (2D) C60 polymer single crystals at a pressure of 15 GPa at 600°C. The x-ray single crystal study revealed that the 3D C60 polymer crystallized in a body centered orthorhombic space group Immm, and spherical C60 monomer units were substantially deformed to rectangular parallelepiped (cuboidal) shapes, each unit being bonded to eight cuboidal C60 neighbors via [3+3] cycloaddition...

  10. Colloidal Properties of Aqueous Fullerenes: Isoelectric Points and Aggregation Kinetics of C60 and C60 Derivatives

    Science.gov (United States)

    Aqueous colloidal suspensions of C-60 (aqu/C-60) and the C-60 derivatives PCBM ([6,6]-phenyl C-61-butyric acid methyl ester) and the corresponding butyl and octyl esters, PCBB and PCBO (aqu/PCB-R, where R is an alkyl group), were produced by stirring in double deionized water for...

  11. Change of 7Be decay rate in exohedral and endohedral C60 fullerene compounds and its implications

    CERN Document Server

    Ray, A; Saha, S K; Das, S K; Das, J J; Madhavan, N; Nath, S; Sugathan, P; Rao, P V M; Jhingan, A

    2006-01-01

    The half-life of 7Be implanted in a C60 pellet and gold foil has been measured to be about the same within about 0.2%. Using a radiochemical technique, we also measured that the probability of formation of endohedral 7Be@C60 by nuclear implantation technique was (5.6+-0.45)%. It is known from earlier works that the half-life of endohedral 7Be@C60 is about 1.2% shorter than that of 7Be implanted in gold. An analysis of these results using linear muffin-tin orbital method calculations indicates that most of the implanted 7Be ions in fullerene C60 stay at a distance of about 5.3 Angstrom from the centers of nearest C60 molecules forming exohedral compounds and those who enter the fullerene cages go to the centers of the cages forming endohedral 7Be@C60 compounds.

  12. Investigation of tribological properties of composite C60-LB films

    Institute of Scientific and Technical Information of China (English)

    YANG Guanghong; ZHANG Xingtang; XUN Jun; JIANG Xiaohong; ZHANG Pingyu; DU Zuliang

    2006-01-01

    Composite C60-LB films were fabricated by the Langmuir-Blodgett (LB) technique, their micro- structures, micro- and macro-tribological properties were investigated using atomic force microscope/ friction force microscope (AFM/FFM). The results showed that in the confined C60-LB films there were two kinds of structures for the special C60 assembly: grain diameters of one kind were in the range of 150-230 nm; the other was smaller than 20 nm. Mi-cro-tribological studies showed that topographical images of tiny C60 aggregates (<20 nm) were con-sistent with their frictional ones very well, namely, low friction occurred on tiny C60 aggregates compared with fatty chains LB monolayer, and 'Micro-rolling effect' was apparent; but for big large ones frictional forces were relatively high and 'ratchet mechanism' was seen apparently. Macro-tribological data proved large C60 aggregates had wear resistance and load-carrying capacities and anti-wear lives for com- posite C60-LB films were prolonged greatly with dis-persibility of C60 improved and its grain diameter re-duced. Tiny C60 aggregates were mainly the lubricating agents. Friction coefficients of composite C60-LB films gradually reduced with loads increasing having the same friction coefficient-load relations with boundary lubrication films.

  13. Carbon Nanotubes Investigated by N@C60 and N@C70 Spin Probes

    Science.gov (United States)

    Corzilius, B.; Gembus, A.; Dinse, K.-P.; Simon, F.; Kuzmany, H.

    2005-09-01

    Nitrogen atoms encapsulated in C60 can be used to detect small deviations from spherical symmetry via deformation-induced non-vanishing Zero-Field-Splitting (ZFS). In this context, experiments were performed by using these electronic quartet spin probes to investigate single wall carbon nanotubes. Time-fluctuating ZFS interaction would be indicative for rotational and/or translational degrees of freedom. Using pulsed EPR techniques, spin relaxation rates of N@C60 and also of N@C70 molecules with inherent static ZFS were measured. The analysis of their temperature dependence gave information about the dynamics of N@C60 and N@C70 molecules confined to the inside of the tubes.

  14. Coulomb expansion of a van der Waals C60 solid film

    Institute of Scientific and Technical Information of China (English)

    薛其坤; 厉建龙; 孙牧; 陆华; T.Hashizume; Y.Hasegawa; K.Ohno; Y.Kawazoe; T.Sakurai; H.Kamiyama; H.Shinohara

    2000-01-01

    Scanning tunneling microscopy study revealed a van der Waals C60, solid film with 13% room-temperature lattice expansion on the GaAs(001) 2×4 surface. The mechanism involves fundamental Coulomb interaction due to charge transfer from the GaAs substrate. Theoretical calculation determines the charge transfer to be 1.76 electrons per C60 molecule. Oriented at its (110) crystallo-graphic axis this film also distinguishes itself from those formed on all other semiconductor and metal substrates where only the low-energy (111) hexagonal packing of C60 molecules was developed. It is shown that this is due to the one-dimensional confinement effect of the anisotropic substrate, which may have the prospect of controlling crystal growth.

  15. Using water-soluble C60 fullerenes in anticancer therapy

    OpenAIRE

    Prylutska, S. V.; Burlaka, A. P.; Klymenko, P. P.; Grynyuk, I. I.; Prylutskyy, Yu I.; Schütze, Ch.; Ritter, U.

    2011-01-01

    Growth experiments of transplanted malignant tumors in the presence of water-soluble C60 fullerenes were performed on groups of mice. It was found that C60 fullerenes efficiently inhibit the growth of transplanted malignant tumors. This behavior can be explained through their high antioxidant activity and the blocking of the specific cell receptors (for example, endothelial growth factor). The findings demonstrate the possibility of using C60 fullerenes in anticancer therapy.

  16. The effect of magnesium added at C60/Rubrene heterointerfaces

    Science.gov (United States)

    Cheng, Chiu-Ping; Lee, Cheng-Wei; Chu, Yu-Ya; Wei, Ching-Hsuan; Pi, Tun-Wen

    2013-12-01

    This study examines the effect of adding magnesium (Mg) at C60/rubrene heterointerfaces by using synchrotron-radiation photoemission spectroscopy. The heterointerface was obtained by depositing C60 on a 4-Å Mg/rubrene surface. The photoemission spectra showed that the added Mg preferentially interacts with and transfers negative charges to C60. The interfacial dipole potential was significantly enlarged, as was the separation between the lowest unoccupied molecular orbital of C60 and the highest occupied molecular orbital of rubrene. The results demonstrate that the addition of Mg should be an effective method for improving the efficiency of light- and current-generating devices.

  17. Diamond nucleation on surface of C60 thin layers

    Institute of Scientific and Technical Information of China (English)

    杨国伟; 袁放成; 刘大军; 何金田; 张兵临

    1997-01-01

    Diamond nucleation on the surface of C60 thin layers and intermediate layer of Si substrates are studied by scanning electron microscopy (SEM). The cross-section SEM images of diamond films show that diamond grains really nucleate on the surface of C60 thin layers. The SEM images of diamond nucleating sites show the nucleating aggregation of diamond on C60 surfaces. The preferential oriented diamond films are observed. The plasma pre-treatment of C60 sublimating layers is a key factor for diamond nucleation.

  18. Electron spin resonance study of Rb xC 60 and K xC 60 powders

    Science.gov (United States)

    Feng, S. Q.; Jia, Y. Q.; Zhu, S. L.; Fu, J. S.; Wu, E.; Mao, J. C.; Han, R. S.; Gu, Z. N.; Zhou, X. H.; Jin, Z. X.

    1993-11-01

    Rb and K doped C 60 compounds are prepared by the vapor-solid reaction method. Superconductive shielding fraction is determined as 35-75% for Rb xC 60 and 10% for K xC 60. Electron spin resonance (ESR) measurements in absorption mode are performed in the temperature range of 5-300 K. A strong ESR signal at g=2.002 for Rb xC 60 and g=2.003 for K xC 60 has been observed. The g-value is nearly independent upon temperature for both Rb xC 60 and K xC 60 while the linewidth behaves differently, increasing from 2.0 G at 5 K to 6.0 G at 250 K in Rb xC 60 and remaining constant of 2.3 G in K xC 60. No drastic change of the ESR spectra is observed with the onset of superconductivity, leading to a conclusion that the observed dominant ESR signal originates from a non-superconducting phase.

  19. C60 chain phases on ZnPc/Ag(111) surfaces: Supramolecular organization driven by competing interactions.

    Science.gov (United States)

    Jin, W; Liu, Q; Dougherty, D B; Cullen, W G; Reutt-Robey, J E; Weeks, J; Robey, S W

    2015-03-14

    Serpentine chain C60 phases were observed in scanning tunneling microscopy (STM) images of C60 layers on zinc phthalocyanine (ZnPc) or pentacene covered Ag(111) and Au(111) surfaces. This low-density, quasi-one-dimensional organization contrasts starkly with the close-packed hexagonal phases observed for C60 layers on bare metal substrates. STM was employed to perform a detailed investigation of these chain structures for C60/ZnPc/Ag(111) heterolayers. Motivated by the similarity of these chain phases, and the chain and stripe organization occurring in dipole-fluid systems, we investigated a model based on competing van der Waals attractions and electrostatic repulsions between C60 molecules as an explanation for the driving force behind these monolayer phases. Density functional theory (DFT) calculations revealed significant charge transfer to C60 from the Ag(111) substrate, through the intervening ZnPc layer, inducing electrostatic interactions between C60 molecules. Molecular dynamics simulations performed with attractive van der Waals interactions plus repulsive dipole-dipole interactions reproduced the C60 chain phases with dipole magnitudes consistent with DFT calculations. PMID:25770499

  20. Resonant electron heating and molecular phonon cooling in single C$_{60}$ junctions

    OpenAIRE

    SCHULZE, G.; Franke, K. J.; Gagliardi, A.; ROMANO, G; Lin, C S; Da Rosa, A.; Niehaus, T. A.; Frauenheim, Th.; A. Di Carlo; Pecchia, A; Pascual, J. I.

    2008-01-01

    We study heating and heat dissipation of a single \\c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition varies with electron energy and reflects the molecular resonance structure. When the STM tip contacts the fullerene the molecule can sustain much larger currents. Transport simulations explain these effects by molecular heating due to resonant electron-phonon co...

  1. C60 molecular dynamics studied by muon spin relaxation

    International Nuclear Information System (INIS)

    In muonium-substituted organic radicals, the muon spin can serve as a probe of molecular dynamics. The motional perturbation induces transitions between the coupled spin states of muon and unpaired electron. Studies of the resultant muon spin relaxation in C60Mu, the species formed by muon implantation in solid C60, yield the correlation time characteristic of the reorientational motion

  2. Synthesis and Photophysical Properties of C60-carbazole Adducts

    Institute of Scientific and Technical Information of China (English)

    YIN ,Gui(尹桂); YIN,Gui; MAO,Xin-Ping(毛新平); MAO,Xin-Ping; SUO,Zhi-Yong(锁志勇); SUO,Zhi-Yong; XU,Zheng(徐正); XU,Zheng

    2001-01-01

    Three C60-cartazole adducts have been synthesized by 1,3-dipolar cycloaddition reaction.Intramolecular energy/electron transfer from carbazole to C60 was observed by steady-state absorption and fluorescence spectra.The fluorescence spectra of these adducts were similau to each other and dependent on the excitation wavelength and solvent.

  3. Degradability of aged aquatic suspensions of C60 nanoparticles

    DEFF Research Database (Denmark)

    Hartmann, B.; Buendia, Inmaculada M.; Baun, Anders

    2011-01-01

    for ready biodegradability. Two suspensions of nC60 were prepared by stirring and aged under indirect exposure to sunlight for 36 months, which resulted in relatively stable suspensions with a dark-brown colour. The suspended nC60 could not be extracted into toluene and indicating that the particles were...

  4. Synthesis of novel organo-phosphorus C60 dimers

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Carbon bridged organophosphorus C60 dimers were obtained by the reaction of aminome- thylenebisphosphonate anion with C60 and fully characterized by 1HNMR, 31PNMR, 13CNMR, FT- MALDI-MS, FT-IR, UV-Vis, DEPT and HMBC, and the dimeric compounds undergo hydrolysis by using TMSI.

  5. Effect of K Doping on Rubrene: C60 Heterojunctions

    Science.gov (United States)

    Cheng, Chiu-Ping; Chu, Yu-Ya; Lu, Meng-Han; Pi, Tun-Wen

    Using synchrotron-radiation photoemission spectroscopy, we have studied the effect of potassium doping on rubrene: C60 heterojunctions. The potassium-doped heterointerfaces was obtained by means of C60 on a K0.5Rubrene surface. As the heterointerface formed, the potassium diffuses into the C60 layer, and transfers negative charge into the lowest unoccupied molecular orbital (LUMO) of C60. With K doping, the enhancement of the interfacial dipole potential, and the creation of gap states, as well as the increase in the separation between the LUMO of C60 and the highest occupied molecular orbital (HOMO) of rubrene could possibly improve the organic light- and current-generating dual devices.

  6. Axis-dependent magnetic behavior of C60 and C60(10+). consequences of spherical aromatic character.

    Science.gov (United States)

    Muñoz-Castro, A

    2015-06-28

    The magnetic response of C60 has been studied and compared to its spherical aromatic counterpart C60(10+), focusing on the overall and local shielding tensors. A high axis dependence behavior at the outside region of the structure is characterized, unravelling a characteristic pattern of the local chemical shift anisotropy as a consequence of the spherical aromatic behavior. PMID:26022142

  7. Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60.

    Science.gov (United States)

    Bohl, Elvira; Sokół, Katarzyna P; Mignolet, Benoit; Thompson, James O F; Johansson, J Olof; Remacle, Francoise; Campbell, Eleanor E B

    2015-11-25

    The electronic structure and photoinduced dynamics of fullerenes, especially C60, is of great interest because these molecules are model systems for more complex molecules and nanomaterials. In this work we have used Rydberg Fingerprint Spectroscopy to determine the relative ionization intensities from excited SAMO (Rydberg-like) states in C60 as a function of laser wavelength. The relative ionization intensities are then compared to the ratio of the photoionization widths of the Rydberg-like states, computed in time-dependent density functional theory (TD-DFT). The agreement is remarkably good when the same photon order is required to energetically access the excited states. This illustrates the predictive potential of quantum chemistry for studying photoionization of large, complex molecules as well as confirming the assumption that is often made concerning the multiphoton excitation and rapid energy redistribution in the fullerenes. PMID:26551039

  8. The endohedral model of muonium in solid C 60

    Science.gov (United States)

    Donzelli, O.; Briere, Tina; Das, T. P.

    1994-06-01

    The ab-initio Unrestricted Hartree-Fock procedure is used to investigate the stability of the muonium internally bound to a C 60 fulleren. Within an accuracy of less than 0.1 eV we find equilibrium energy of the endohedral center almost degenerate with the Mu @C 60 energy and good agreement with the experimental hyperfine coupling constants. These results, together with the difficulties connected with the dynamics of C 60 in the exohedral model, which do not arise in the endohedral model, suggest that it should be considered in order to explain the observed μSR data.

  9. Fullerene antiferromagnetic reconstructed spinterface subsurface layer dominates multi-orbitals spin-splitting and large magnetic moment in C60

    CERN Document Server

    Shao, Yangfan; Pan, Hui; Shi, Xingqiang

    2016-01-01

    The interfaces between organic molecules and metal surfaces with layered antiferromagnetic order have gained increasing interests in the field of antiferromagnetic spintronics. The C60 layered AFM spinterfaces have been studied for C60 bonded only to the outermost ferromagnetic layer. Using density functional theory calculations, here we demonstrate that C60 adsorption can reconstruct the layered AFM Cr(001) surface so that C60 bonds to the top two Cr layers with opposite spin direction. Surface reconstruction drastically changes C60 s spintronic properties 1 the spin-split p-d hybridization involve multi-orbitals of C60 and metal double layers, 2 the subsurface layer dominates the C60 spin properties, and 3) reconstruction induces a large magnetic moment in C60 of 0.58 B, which is a synergetic effect of the top two layers as a result of a magnetic direct-exchange interaction. Understanding these complex spinterfaces phenomena is a crucial step for their device applications. The surface reconstruction can be ...

  10. On a Possible Melting Curve of C60 Fullerite

    OpenAIRE

    Zubov, V. I.; Rodrigues, C G; Zubov, I. V.

    2004-01-01

    We study thermodynamic properties of the high-temperature modification of fullerites on the basis of the Girifalco intermolecular potential. In the present work, using the Lindemann's melting criterion we estimate a possible melting curve Tm(P) of C60 fullerite. To take into account the lattice anharmonicity that has strong effect at T >700 K, we use the correlative method of unsymmetrized self-consistent field. The melting curve for C60 fullerite has been calculated from the melting point at...

  11. Tailorable acceptor C(60-n)B(n) and donor C(60-m)N(m) pairs for molecular electronics.

    Science.gov (United States)

    Xie, Rui-Hua; Bryant, Garnett W; Zhao, Jijun; Smith, Vedene H; Di Carlo, Aldo; Pecchia, Alessandro

    2003-05-23

    Our first-principles calculations demonstrate that C(60-n)B(n) and C(60-m)N(m) can be engineered as the acceptors and donors, respectively, needed for molecular electronics by properly controlling the dopant number n and m in C60. We show that acceptor C48B12 and donor C48N12 are promising components for molecular rectifiers, carbon nanotube-based n-p-n (p-n-p) transistors, and p-n junctions. PMID:12785911

  12. Soil microbial response to photo-degraded C60 fullerenes.

    Science.gov (United States)

    Berry, Timothy D; Clavijo, Andrea P; Zhao, Yingcan; Jafvert, Chad T; Turco, Ronald F; Filley, Timothy R

    2016-04-01

    Recent studies indicate that while unfunctionalized carbon nanomaterials (CNMs) exhibit very low decomposition rates in soils, even minor surface functionalization (e.g., as a result of photochemical weathering) may accelerate microbial decay. We present results from a C60 fullerene-soil incubation study designed to investigate the potential links between photochemical and microbial degradation of photo-irradiated C60. Irradiating aqueous (13)C-labeled C60 with solar-wavelength light resulted in a complex mixture of intermediate products with decreased aromaticity. Although addition of irradiated C60 to soil microcosms had little effect on net soil respiration, excess (13)C in the respired CO2 demonstrates that photo-irradiating C60 enhanced its degradation in soil, with ∼ 0.78% of 60 day photo-irradiated C60 mineralized. Community analysis by DGGE found that soil microbial community structure was altered and depended on the photo-treatment duration. These findings demonstrate how abiotic and biotic transformation processes can couple to influence degradation of CNMs in the natural environment. PMID:26774781

  13. Observation and analysis of Fano-like lineshapes in the Raman spectra of molecules adsorbed at metal interfaces

    Science.gov (United States)

    Dey, S.; Banik, M.; Hulkko, E.; Rodriguez, K.; Apkarian, V. A.; Galperin, M.; Nitzan, A.

    2016-01-01

    Surface-enhanced Raman scattering (SERS) from bipyridyl ethylene adsorbed on gold dumbbells shows Fano-like spectra at high incident light intensity. This is accompanied by an increased electronic temperature, while no vibrational anti-Stokes scattering is observed. Theory indicates that interference between vibrational and electronic Raman scattering can yield such asymmetric scattering lineshapes. The best fit to observations is however obtained by disregarding this coupling and accounting for the detailed lineshape of the continuous electronic component of the SERS.

  14. Charge transfer and surface scattering at Cu-C60 planar interfaces

    Science.gov (United States)

    Hebard, A. F.; Ruel, R. R.; Eom, C. B.

    1996-11-01

    Thin-film planar structures of Cu and C60 have been sequentially deposited onto sapphire substrates in high vacuum and studied using in situ resistivity measurements during deposition together with ex situ atomic force microscopy characterization of surface topography. Two different regimes of behavior are identified. In the first of these, the thin-film limit in which the Cu is thin enough to be in the coalescence regime with an islanded morphology, the presence of an adjacent C60 monolayer, doped by charge transfer from the metal, creates a shunting path and a corresponding pronounced decrease in resistance. The sheet resistance of overlying doped monolayers is found to be ~8000 Ω, with a corresponding room-temperature resistivity that is a factor of 2 less than that of the three-dimensional alkali-metal-doped compounds A3C60 (A=K, Rb). The enhanced conductivity of an underlying monolayer of C60 is sufficient to reduce the critical thickness at which an overlying Cu film becomes conducting by almost a factor of 2 even though the roughness of such films is enhanced over that of Cu films deposited directly on the substrate. In the second regime of behavior, the continuous film limit in which the Cu is thick enough to have a size-effect resistivity proportional to the reciprocal of the film thickness, the presence of an adjacent C60 monolayer gives rise to an increase in resistance. Measurements on a number of samples with different thicknesses reveal that this resistance increase is best described by diffuse surface scattering. A scattering cross section of 5 AṦ resulting from a fit to this model represents the contact area under each C60 molecule.

  15. Alkylation of C60. Reaction between C60 anions and tert-butyl chloride and mass spectrometry analysis

    Science.gov (United States)

    Bourcier, S.; Chaurand, P.; Ciot, C.; Della-Negra, S.; Fabre, C.; Greugny, V.; Marx, L.; Rassat, A.; Rousseau, A.

    1996-11-01

    Alkylation of C60 in tetrahydrofuran with tert-butyl chloride and lithium gives a variety of products. Adducts of general formula C60Hn(t-Bu)qOx(thf)y (where t-Bu is the tert-butyl group and thf the tetrahydrofuryl group (C4H7O)) have been detected by mass spectrometry, with n <= 8, q + y <= 18 and x = 0, 1, 2 depending on experimental conditions. IR and NMR spectra of products confirm these assignments.

  16. The geometry of C_60: a rigorous approach via Molecular Mechanics

    OpenAIRE

    Friedrich, Manuel; Piovano, Paolo; Stefanelli, Ulisse

    2016-01-01

    Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the description of specific bonding geometries. This approach is followed here to model the fullerene $C_{60}$, an allotrope of carbon corresponding to a specific hollow spherical structure of sixty atoms. We rigorously address different modeling options and advance a s...

  17. Investigation of coupling geometry and dimerization effects on thermoelectric properties of a C60 molecular transistor

    OpenAIRE

    Tagani, M. Bagheri; Golsanamlou, Z.; Izadi, S; Soleimani, H. Rahimpour

    2013-01-01

    Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the electrical conductance, thermopower, and figure of merit. Increase of the connection points between the molecule and electrodes results in decrease of the number of the peaks of the electrical conductance owing to the interference effects. In addition, oscillation o...

  18. Detection of the buckminsterfullerene cation (C60+) in space

    CERN Document Server

    Berné, Olivier; Joblin, Christine

    2013-01-01

    In the early 90s, C60+ was proposed as the carrier of two diffuse interstellar bands (DIBs) at 957.7 and 963.2 nm, but a firm identification still awaits gas-phase spectroscopic data. Neutral C60, on the other hand, was recently detected through its infrared emission bands in the interstellar medium and evolved stars. In this contribution, we present the detection of C60+ through its infrared vibrational bands in the NGC 7023 nebula, based on spectroscopic observations with the Spitzer space telescope, quantum chemistry calculation, and laboratory data from the literature. This detection supports the idea that C60+ could be a DIB carrier, and provides robust evidence that fullerenes exist in the gas-phase in the interstellar medium. Modeling efforts to design specific observations, combined with new gas-phase data, will be essential to confirm this proposal. A definitive attribution of the 957.7 and 963.2 nm DIBs to C60+ would represent a significant step forward in the field.

  19. Supramolecular structures and photoelectronic properties of the inclusion complex of a cyclic free-base porphyrin dimer and C60.

    Science.gov (United States)

    Nobukuni, Hirofumi; Shimazaki, Yuichi; Uno, Hidemitsu; Naruta, Yoshinori; Ohkubo, Kei; Kojima, Takahiko; Fukuzumi, Shunichi; Seki, Shu; Sakai, Hayato; Hasobe, Taku; Tani, Fumito

    2010-10-11

    A cyclic free-base porphyrin dimer H4-CPD(Py) (CPD = cyclic porphyrin dimer) linked by butadiyne moieties bearing 4-pyridyl groups self-assembles to form a novel porphyrin nanotube in the crystalline state. The cyclic molecules link together through nonclassical C-H⋅⋅⋅N hydrogen bonds and π–π interactions of the pyridyl groups along the crystallographic a axis. H4-CPD(Py) includes a C60 molecule in its cavity in solution. In the crystal structure of the inclusion complex (C60⊂H4-CPD(Py)), the dimer “bites” a C60 molecule by tilting the porphyrin rings with respect to each other, and there are strong π–π interactions between the porphyrin rings and C60. The included C60 molecules form a zigzag chain along the crystallographic b axis through van der Waals contacts with each other. Femtosecond laser flash photolysis of C60⊂H4-CPD(Py) in the solid state with photoexcitation at 420 nm shows the formation of a completely charge-separated state {H4-CPD(Py)·+ + C60·−}, which decays with a lifetime of 470 ps to the ground state. The charge-carrier mobility of the single crystal of C60⊂H4-CPD(Py) was determined by flash photolysis time-resolved microwave conductivity (FP-TRMC) measurements. C60⊂H4-CPD(Py) has an anisotropic charge mobility (Σμ = 0.16 and 0.13 cm2 V(−1)  s(−1)) along the zigzag chain of C60 (which runs at 45° and parallel to the crystallographic b axis). To construct a photoelectrochemical cell, C60⊂H4-CPD(Py) was deposited onto nanostructured SnO2 films on a transparent electrode. The solar cell exhibited photovoltaic activity with an incident photon to current conversion efficiency of 17%.

  20. Simulation of structure and electron configuration of polydeck sandwich macromolecules with η5-π- bonds based on bis-cyclopentadiene derivatives C60H10 of C60 fullerene

    International Nuclear Information System (INIS)

    Simulation of structure and electron configuration of the (CpFe)2C60H10 complex of the D5d symmetry where Cp is the C5H5 cyclopentadienyl-radical is carried out through the Hartree-Fock-Rutan method in the 3-21G basis. The hydrogen atoms in this complex are attached to the C60 fullerene carbon atoms located in the α-positions relative to two opposite five-member cycles. Each FeCp semisandwich fragment interacts by the η5-type with the atoms of those five-member cycles. It is established that the energy of the Fe-C60H10 η5-π- bonds in the (CpFe)2C60H10 complex is comparable with the energy of the Fe-Cpη5-π- bond in the Fe-Cp2 ferrocene molecule. The determined optimal geometry of the (CpFe)2C60H10 complex is used for simulating the structure of the [-FeC60H10-]n quasilinear molecule n >> 1. Calculation of the zonal structure of this macromolecule spectrum is accomplished by the crystalline orbital method. The width of the forbidden zone in its spectrum is equal to ∼ 2.27 eV

  1. The Nature of the Noncovalent Interactions between Benzene and C60 Fullerene.

    Science.gov (United States)

    Li, Ming-Ming; Wang, Yi-Bo; Zhang, Yu; Wang, Weizhou

    2016-07-21

    Noncovalent interactions between aromatic compounds and fullerenes have received considerable attention in various fields of science and technology. Employing benzene (C6H6) and C60 fullerene as model molecules, we theoretically explored in the present study the nature of this kind of noncovalent interaction. Our results clearly show that the π···π stacking configurations of the complex C6H6···C60 are more strongly bound than in the C-H···π analogues, and the C-H···π interactions in the C-H···π configurations of C6H6···C60 are not of the hydrogen bonds. According to symmetry adapted perturbation theory analyses, all of the configurations of C6H6···C60 are dominated by dispersion forces. The percentage of the dispersion components in the overall attractive interactions for the π···π stacking configurations is smaller than the percentage of the dispersion components in the overall attractive interactions for the C-H···π configurations, whereas the percentage of the electrostatic terms in the overall attractive interactions for the π···π stacking configurations is larger than the percentage of the electrostatic terms in the overall attractive interactions for the C-H···π configurations. This is distinctly different from the case of the benzene dimer. PMID:27366821

  2. Surface-Enhanced Raman Spectroscopy of Dye and Thiol Molecules Adsorbed on Triangular Silver Nanostructures: A Study of Near-Field Enhancement, Localization of Hot-Spots, and Passivation of Adsorbed Carbonaceous Species

    Directory of Open Access Journals (Sweden)

    Manuel R. Gonçalves

    2012-01-01

    Full Text Available Surface-enhanced Raman spectroscopy (SERS of thiols and dye molecules adsorbed on triangular silver nanostructures was investigated. The SERS hot-spots are localized at the edges and corners of the silver triangular particles. AFM and SEM measurements permit to observe many small clusters formed at the edges of triangular particles fabricated by nanosphere lithography. Finite-element calculations show that near-field enhancements can reach values of more than 200 at visible wavelengths, in the gaps between small spherical particles and large triangular particles, although for the later no plasmon resonance was found at the wavelengths investigated. The regions near the particles showing strong near-field enhancement are well correlated with spatial localization of SERS hot-spots done by confocal microscopy. Silver nanostructures fabricated by thermal evaporation present strong and fast fluctuating SERS activity, due to amorphous carbon contamination. Thiols and dye molecules seem to be able to passivate the undesired SERS activity on fresh evaporated silver.

  3. Nucleation of C60 on ultrathin SiO2

    Science.gov (United States)

    Conrad, Brad; Groce, Michelle; Cullen, William; Pimpinelli, Alberto; Williams, Ellen; Einstein, Ted

    2012-02-01

    We utilize scanning tunneling microscopy to characterize the nucleation, growth, and morphology of C60 on ultrathin SiO2 grown at room temperature. C60 thin films are deposited in situ by physical vapor deposition with thicknesses varying from <0.05 to ˜1 ML. Island size and capture zone distributions are examined for a varied flux rate and substrate deposition temperature. The C60 critical nucleus size is observed to change between monomers and dimers non-monotonically from 300 K to 500 K. Results will be discussed in terms of recent capture zone studies and analysis methods. Relation to device fabrication will be discussed. doi:10.1016/j.susc.2011.08.020

  4. Electronic transport properties of photo-irradiated C60

    International Nuclear Information System (INIS)

    We have investigated field-effect transistor (FET) application on the photo-irradiated C60 thin film. Carrier mobility can be estimated to be 3.5 X 10-4 cm2/Vs after photo-irradiation and it shows a lower mobility than that before irradiation. Probably, it would be due to introduction of many cracks in the C60 thin film induced by polymerization due to ultraviolet light irradiation. However, considering the decrease in the threshold voltage from 12 to 2 V in the ISD-VG characteristics, carrier injection barrier clearly decreases by photo-irradiated polymerization. Furthermore, the photo-irradiated C60 FET works even in atmosphere.

  5. Electron stimulated desorption of cations from C sub 6 H sub 6 and C sub 6 H sub 1 sub 2 molecules adsorbed on Pt(1 1 1) and Ar spacer layer

    CERN Document Server

    Kawanowa, H; Hanatani, K; Gotoh, Y; Souda, R

    2003-01-01

    Mechanisms of electron stimulated cation desorption have been investigated for adsorbed C sub 6 H sub 6 and C sub 6 H sub 1 sub 2 molecules on the Pt(1 1 1) surface and the Ar spacer layer formed on it. The ion yields from the molecules adsorbed on the Ar spacer layer are highly enhanced at the smallest coverage and decay steeply with increasing coverage. No such enhancement was observed when they are adsorbed directly on the Pt(1 1 1) substrate. This behavior is explained in terms of the Coulombic repulsion of cations confined in nanoclusters, together with the delocalization of valence holes on the Pt(1 1 1) substrate as well as in the multilayer hydrocarbons. The holes in the C sub 6 H sub 6 molecule are more delocalized than those in the C sub 6 H sub 1 sub 2 molecule due to the overlap of pi orbitals.

  6. Robust Inclusion Complexes of Crown Ether Fused Tetrathiafulvalenes with Li+@C-60 to Afford Efficient Photodriven Charge Separation

    DEFF Research Database (Denmark)

    Supur, M.; Kawashima, Y.; Larsen, K. R.;

    2014-01-01

    Inclusion complexes of benzo-and dithiabenzocrown ether functionalized monopyrrolotetrathiafulvalene (MPTTF) molecules were formed with Li+@C-60 (1 center dot Li+@C-60 and 2 center dot Li+@C-60). The strong complexation has been quantified by high binding constants that exceed 10(6) (-1)(M......) obtained by UV/Vis titrations in benzonitrile (PhCN) at room temperature. On the basis of DFT studies at the B3LYP/6-311G(d,p) level, the orbital interactions between the crown ether moieties and the p surface of the fullerene together with the endohedral Li+ have a crucial role in robust complex formation....... Interestingly, complexation of Li+@C-60 with crown ethers accelerates the intersystem crossing upon photoexcitation of the complex, thereby yielding 3(Li+@C-60)*, when no charge separation by means of 1Li(+)@C-60* occurs. Photoinduced charge separation by means of 3Li(+)@C-60* with lifetimes of 135 and 120 ms...

  7. Assembly of individual TiO2-C60/porphyrin hybrid nanoparticles for enhancement of photoconversion efficiency

    International Nuclear Information System (INIS)

    Rational organization of porphyrin and C60 on the electrode surface in photovoltaic structures is essential to yield high quantum efficiency. In the present work, individual TiO2 nanoparticles were modified by introducing C60 and porphyrin units on the surface, and then electrophoretically deposited on an ITO/SnO2 electrode. The morphology of the photoactive layer on the electrode was significantly different from that of the layer produced as a result of separate deposition of C60 and porphyrin. The maximum incident photon to current efficiency of the resulting electrode approached 88% at 410 nm, which is the highest value among molecule-based photovoltaic cells reported to date. This indicates that molecular assembly of the C60 and porphyrin units on the individual nanoparticles through strong chemical attachment is a key factor in improving effective electron transfer between the photoactive units and the electrodes.

  8. Single crystals of fullerene (C60 makes organic thick film solar cells and self supporting organic solar cells possible.

    Directory of Open Access Journals (Sweden)

    M. Umeno

    2008-06-01

    Full Text Available Single crystals of Fullerene (SC-C60 were synthesized by simple liquid/liquid interface precipitation method. Organic thick film solar cell (with an active layer thickness of approximately 20 microns thick is demonstrated by combining SC-C60 with poly(3-octylthiophene. Our preliminary results indicate that organic thick film solar cells are possible; which were considered to be impossible due to low mobility and small exciton diffusion lengths in most of the organic materials including small organic molecules and conjugated conducting polymers. Further, SC-C60 seems to be promising materials for organic photovoltaics. Self supporting organic solar cell is also demonstrated using SC-C60.

  9. Reaction Probability and Infrared Detection of the Primary Ozonide in Collisions of O3 with Surface-Bound C60.

    Science.gov (United States)

    Davis, Erin Durke; Wagner, Alec; McEntee, Monica; Kaur, Manpreet; Troya, Diego; Morris, John R

    2012-11-01

    The kinetics and mechanism of reactions between gas-phase ozone and surface-bound C60 have been investigated by monitoring changes to reflection-absorption infrared spectra within a well-characterized film of C60 during exposure to a controlled flux of pure ozone. These ultrahigh vacuum studies provide direct infrared spectroscopic evidence for the formation and decomposition of a primary ozonide of C60. The spectral assignments of this highly unstable intermediate have been verified using electronic structure calculations. Theory and experiment revealed that C60 oxidized nearly exclusively via addition of ozone across the double bond that links two six-carbon-containing rings of the molecule. Following spectral characterization, the initial probability for ozone to react with the surface was found to be 5.8 ± 0.2 × 10(-4). Once formed, the ozonide quickly thermally decomposed to a variety of carbonyl-containing products. PMID:26296028

  10. Resonant electron heating and molecular phonon cooling in single C60 junctions.

    Science.gov (United States)

    Schulze, G; Franke, K J; Gagliardi, A; Romano, G; Lin, C S; Rosa, A L; Niehaus, T A; Frauenheim, Th; Di Carlo, A; Pecchia, A; Pascual, J I

    2008-04-01

    We study heating and heat dissipation of a single C(60) molecule in the junction of a scanning tunneling microscope by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition varies with electron energy and reflects the molecular resonance structure. When the scanning tunneling microscope tip contacts the fullerene the molecule can sustain much larger currents. Transport simulations explain these effects by molecular heating due to resonant electron-phonon coupling and molecular cooling by vibrational decay into the tip upon contact formation. PMID:18517981

  11. Preparation of photovoltaic cells from sexithiophene-C-60 blends

    NARCIS (Netherlands)

    Veenstra, SC; Malliaras, GG; Brouwer, HJ; Esselink, FJ; Krasnikov, VV; vanHutten, PF; Wildeman, J; Jonkman, HT; Sawatzky, GA; Hadziioannou, G; Mohlmann, GR

    1996-01-01

    Large photovoltaic responses have been recently observed in devices based on conjugated polymer-C-60 blends. Their enhanced performance, which relies on the formation of a bicontinuous network of donor-acceptor heterojunctions, is very sensitive to the morphology of the blend. In this paper, we prop

  12. Investigation of optical limiting in C60 solution

    Science.gov (United States)

    Joshi, M. P.; Mishra, S. R.; Rawat, H. S.; Mehendale, S. C.; Rustagi, K. C.

    1993-04-01

    Experimental and theoretical studies of optical limiting for 30 ns pulses at 527 nm in C60 are reported. The results indicate that the optical limiting action may involve contribution from other nonlinear loss mechanisms in addition to increased absorption from the photoexcited triplet state.

  13. Dynamics and phase transitions in A 1C 60 compounds

    Science.gov (United States)

    Schober, H.; Renker, B.; Heid, R.; Tölle, A.

    1997-02-01

    We present an overview of extensive inelastic neutron scattering experiments carried out on powders of A 1C 60. The various phases leave strong fingerprints in the microscopic dynamics confirming the solid-state chemical reactions. The strong kinetic phase transitions can be followed in real time and turn out to be highly complex.

  14. Free-energy coarse-grained potential for C60

    International Nuclear Information System (INIS)

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures

  15. Metal-free phthalocyanine (H2Pc molecule adsorbed on the Au(111 surface: formation of a wide domain along a single lattice direction

    Directory of Open Access Journals (Sweden)

    Tadahiro Komeda, Hironari Isshiki and Jie Liu

    2010-01-01

    Full Text Available Using low-temperature scanning tunneling microscopy (STM, we observed the bonding configuration of the metal-free phthalocyanine (H2Pc molecule adsorbed on the Au(111 surface. A local lattice formation started from a quasi-square lattice aligned to the close-packed directions of the Au(111 surface. Although we expected the lattice alignment to be equally distributed along the three crystallographically equivalent directions, the domain aligned normal to the ridge of the herringbone structure was missing in the STM images. We attribute this effect to the uniaxial contraction of the reconstructed Au(111 surface that can account for the formation of a large lattice domain along a single crystallographical direction.

  16. Transfer of chirality from adsorbed chiral molecules to the substrates highlighted by circular dichroism in angle-resolved valence photoelectron spectroscopy

    DEFF Research Database (Denmark)

    Contini, G.; Turchini, S.; Sanna, Simone;

    2012-01-01

    state, that the presence of molecular chiral domains induces asymmetry in the interaction with the substrate and locally transfers the chiral character to the underlying metal atoms participating in the adsorption process; combined information related to the asymmetry of the initial electronic state......Studies of self-assembled chiral molecules on achiral metallic surfaces have mostly focused on the determination of the geometry of adsorbates and their electronic structure. The aim of this paper is to provide direct information on the chirality character of the system and on the chirality......, which is expected to be chiral, and the final electronic state, which locally probes the asymmetry of the potential, has been obtained. Identification of chirality in the adsorption footprint sheds new light on the transfer of chirality from a chiral modifier to a symmetric metal surface and represents...

  17. ECSTM study of adsorption of C60,C70,C86 and Y@C82 on Au(111)

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The adsorption of a variety of fullerenes (C60,C70,C86,Y@C82) on Au(111) electrode surfaces was comprehensively investigated in 0.1 M HClO4 by electrochemical scanning tunneling microscopy (ECSTM).In the ordered C60’s adlayer,C60 molecules formed either (2(1/3) × 2 3~(1/3))or "in-phase" structure.The high resolution STM image shows that the C60 cage is not simply round but shows a bifurcated feature.The adsorption orientation of C60 on Au(111) is tentatively suggested.In the ordered C70’s adlayer,the perpendicular fullerene molecules are the main adsorption mode and form (2 3~(1/3) × 2 3~(1/3)) structure.However,for C86 and Y@C82,the ordered adlayer could not be obtained on Au(111) under the present condition.These differences may be due to the different molecular shapes and sizes,and the encapsulated metal atom which affects the lattice matches with the substrate.The adsorption of fullerene molecules on Au(111) from disorder to order could be tuned simply by steering the dimensional sizes or shapes of the fullerenes used.

  18. David Adler Lectureship Award Talk: Friction and energy dissipation mechanisms in adsorbed molecules and molecularly thin films

    Science.gov (United States)

    Krim, Jacqueline

    2015-03-01

    Studies of the fundamental origins of friction have undergone rapid progress in recent years, with the development of new experimental and computational techniques for measuring and simulating friction at atomic length and time scales. The increased interest has sparked a variety of discussions and debates concerning the nature of the atomic-scale and quantum mechanisms that dominate the dissipative process by which mechanical energy is transformed into heat. Measurements of the sliding friction of physisorbed monolayers and bilayers can provide information on the relative contributions of these various dissipative mechanisms. Adsorbed films, whether intentionally applied or present as trace levels of physisorbed contaminants, moreover are ubiquitous at virtually all surfaces. As such, they impact a wide range of applications whose progress depends on precise control and/or knowledge of surface diffusion processes. Examples include nanoscale assembly, directed transport of Brownian particles, material flow through restricted geometries such as graphene membranes and molecular sieves, passivation and edge effects in carbon-based lubricants, and the stability of granular materials associated with frictional and frictionless contacts. Work supported by NSFDMR1310456.

  19. Kramers-Kronig relation between nonlinear absorption and refraction of C(60) and C(70).

    Science.gov (United States)

    Wu, Chen-Cheng; Liu, Tai-Min; Wei, Tai-Ying; Xin, Li; Li, Yi-Ci; Lee, Li-Shu; Chang, Che-Kai; Tang, Jaw-Luen; Yang, Sidney S; Wei, Tai-Huei

    2010-10-25

    Using the Z-scan technique with 532 nm 16 picosecond laser pulses, we observe reverse saturable absorption and positive nonlinear refraction of toluene solutions of both C(60) and C(70). By deducting the positive Kerr nonlinear refraction of the solvent, we notice that the solute molecules contribute to nonlinear refraction of opposite signs: positive for C(60) and negative for C(70). Attributing nonlinear absorption and refraction of both solutes to cascading one-photon excitations, we illustrate that they satisfy the Kramers-Kronig relation. Accordingly, we attest the signs and magnitudes of nonlinear refraction for both solutes at 532 nm by Kramers-Kronig transform of the corresponding nonlinear absorption spectra.

  20. On the widths of Stokes lines in Raman scattering from molecules adsorbed at metal surfaces and in molecular conduction junctions

    Science.gov (United States)

    Gao, Yi; Galperin, Michael; Nitzan, Abraham

    2016-06-01

    Within a generic model we analyze the Stokes linewidth in surface enhanced Raman scattering (SERS) from molecules embedded as bridges in molecular junctions. We identify four main contributions to the off-resonant Stokes signal and show that under zero voltage bias (a situation pertaining also to standard SERS experiments) and at low bias junctions only one of these contributions is pronounced. The linewidth of this component is determined by the molecular vibrational relaxation rate, which is dominated by interactions with the essentially bosonic thermal environment when the relevant molecular electronic energy is far from the metal(s) Fermi energy(ies). It increases when the molecular electronic level is close to the metal Fermi level so that an additional vibrational relaxation channel due to electron-hole (eh) exciton in the molecule opens. Other contributions to the Raman signal, of considerably broader linewidths, can become important at larger junction bias.

  1. Strong spin-filtering and spin-valve effects in a molecular V–C60–V contact

    Directory of Open Access Journals (Sweden)

    Mohammad Koleini

    2012-08-01

    Full Text Available Motivated by the recent achievements in the manipulation of C60 molecules in STM experiments, we study theoretically the structure and electronic properties of a C60 molecule in an STM tunneljunction with a magnetic tip and magnetic adatom on a Cu(111 surface using first-principles calculations. For the case of a vanadium tip/adatom, we demonstrate how spin coupling between the magnetic V atoms, mediated by the C60, can be observed in the electronic transport, which display a strong spin-filtering effect, allowing mainly majority-spin electrons to pass (>95%. Moreover, we find a significant change in the conductance between parallel and anti-parallel spin polarizations in the junction (86% which suggests that STM experiments should be able to characterize the magnetism and spin coupling for these systems.

  2. Synthesis and Characterization of Fullerene Nanowhiskers by Liquid-Liquid Interfacial Precipitation: Influence of C60 Solubility

    Directory of Open Access Journals (Sweden)

    Marappan Sathish

    2012-03-01

    Full Text Available Fullerene nanowhiskers (FNWs composed of C60 fullerene molecules were prepared using the liquid–liquid interfacial precipitation (LLIP method in the carbon-disulfide (CS2 and isopropyl alcohol (IPA system. The electron microscopic images reveal the formation of non-tubular FNWs. The X-ray diffraction (XRD pattern studies indicate the presence of fcc crystalline structure and unusual triclinic structure in the FNWs. The selected area electron diffraction pattern (SAED analysis demonstrates the existence of triclinic and electron beam assisted fcc to tetragonal crystalline phase transformation. The formation of triclinic structure might be validated due to the partial polymerization of FNWs at C60 saturated CS2-IPA interface. The high solubility of C60 in CS2 solvent system results in partial polymerization of FNWs. The polymerization of fullerene molecules in the FNWs has been further confirmed using Raman spectroscopy.

  3. Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces.

    Science.gov (United States)

    Pueyo Bellafont, Noèlia; Viñes, Francesc; Illas, Francesc

    2016-01-12

    Here we explored the performance of Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and Tao-Perdew-Staroverov-Scuseria (TPSS) functionals in predicting core level 1s binding energies (BEs) and BE shifts (ΔBEs) for a large set of 68 molecules containing a wide variety of functional groups for main group elements B → F and considering up to 185 core levels. A statistical analysis comparing with X-ray photoelectron spectroscopy (XPS) experiments shows that BEs estimations are very accurate, TPSS exhibiting the best performance. Considering ΔBEs, the three methods yield very similar and excellent results, with mean absolute deviations of ∼0.25 eV. When considering relativistic effects, BEs deviations drop approaching experimental values. So, the largest mean percentage deviation is of 0.25% only. Linear trends among experimental and estimated values have been found, gaining offsets with respect to ideality. By adding relativistic effects to offsets, HF and TPSS methods underestimate experimental values by solely 0.11 and 0.05 eV, respectively, well within XPS chemical precision. TPSS is posed as an excellent choice for the characterization, by XPS, of molecules on metal solid substrates, given its suitability in describing metal substrates bonds and atomic and/or molecular orbitals.

  4. A detailed Auger electron spectroscopy study of the first stages of the growth of C60 thin films

    Science.gov (United States)

    Vidal, R. A.; Ferrón, J.

    2015-11-01

    In this work we take advantage of the large sensitivity and in-depth resolution of Auger electron spectroscopy (AES) to study in a detailed way the growth of C60 over different substrates, namely Cu(1 1 1), Si(1 0 0) and graphene. The ability of AES, as compared to more local probes like STM or AFM, to follow the process in a dynamic way, allows us to study the growth of C60 below and over one ML, including the change of C60 over either Si or Cu to the growth of C60 over a C60 film. We found that the growth always proceeds layer by layer. This result shows that differences in diffusion barriers are not as important as one may think following the idea of diffusion by a jumping mechanism. We propose that the sticking coefficient, governed by the adsorption energy, is responsible for the differences observed between Cu and Si. Our results also point to a different charge transfer among fullerene molecules and these surfaces. The same result is suggested in the case of C60 over graphene, but in this case our conclusion comes from the variable temperature experiments.

  5. Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8, 0) boron nitride nanotube

    Science.gov (United States)

    Guo, Shuang-Shuang; Wei, Xiu-Mei; Zhang, Jian-Min; Zhu, Gang-Qiang; Guo, Wan-Jin

    2016-09-01

    The study of the optical properties of pristine BNNT, Si-doped BNNTs and SO2 molecule adsorption on Si-doped BNNTs is that, to our knowledge, few relevant research have ever been found. In this paper, the adsorption behaviors of Sulfur dioxide (SO2) molecule on Si-doped Boron nitride nanotubes (BNNTs) are investigated applying the first-principles calculations. The main contribution of this paper is that the foremost investigation for the optical properties of the pristine BNNT, Si-doped BNNTs and SO2 adsorption on Si-doped BNNTs. Additionally, the electronic properties and the structural properties are also presented. In our calculations of optical properties, the dielectric constant, the refractive index and the absorption coefficient are obtained. Comparing the pristine BNNT, our results indicate that, the blue-shifts (in the main peaks of the dielectric constant of SiB -BNNT and SO2-SiB -BNNT), and the red-shifts (in the main peaks of the refractive index of SiN -BNNT and SO2-SiN -BNNT) are appeared. Under these conditions, Si-doped BNNT and Si-doped BNNT with SO2 adsorption, the gaps are reduced both for the speculated optical band gaps and the electronic structure band gaps.

  6. New Ruthenium Complexes of Fullerene C60&C70

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The new complexes [Ru(NO)(PPh3)]2(η2-Cm)(m=60 1 or 70 2) have been prepared by heating a solution of C60(or C70) with [Ru(NO)2(PPh3)2] in toluene. They have been characterized by elemental analysis, IR, UV/VIS, XPS, 13C and 31P NMR spectroscopy. The photovaltaic effect for the new compounds has been studied.

  7. Blocking the Passage:C-60 Geometrically Clogs K+ Channels

    OpenAIRE

    Calvaresi, Matteo; Furini, Simone; Domene, Carmen; Bottoni, Andrea; Zerbetto, Francesco

    2015-01-01

    Classical molecular dynamics (MD) simulations combined with docking calculations, potential of mean force estimates with the umbrella sampling method, and molecular mechanic/Poisson-Boltzmann surface area (MM-PBSA) energy calculations reveal that C-60 may block K+ channels with two mechanisms: a low affinity blockage from the extracellular side, and an open-channel block from the intracellular side. The presence of a low affinity binding-site at the extracellular entrance of the channel is in...

  8. Blocking the passage: C60 geometrically clogs K(+) channels.

    Science.gov (United States)

    Calvaresi, Matteo; Furini, Simone; Domene, Carmen; Bottoni, Andrea; Zerbetto, Francesco

    2015-05-26

    Classical molecular dynamics (MD) simulations combined with docking calculations, potential of mean force estimates with the umbrella sampling method, and molecular mechanic/Poisson-Boltzmann surface area (MM-PBSA) energy calculations reveal that C60 may block K(+) channels with two mechanisms: a low affinity blockage from the extracellular side, and an open-channel block from the intracellular side. The presence of a low affinity binding-site at the extracellular entrance of the channel is in agreement with the experimental results showing a fast and reversible block without use-dependence, from the extracellular compartment. Our simulation protocol suggests the existence of another binding site for C60 located in the channel cavity at the intracellular entrance of the selectivity filter. The escape barrier from this binding site is ∼21 kcal/mol making the corresponding kinetic rate of the order of minutes. The analysis of the change in solvent accessible surface area upon C60 binding shows that binding at this site is governed purely by shape complementarity, and that the molecular determinants of binding are conserved in the entire family of K(+) channels. The presence of this high-affinity binding site conserved among different K(+) channels may have serious implications for the toxicity of carbon nanomaterials. PMID:25873341

  9. Photoionization and photofragmentation of the C60+ molecular ion

    Science.gov (United States)

    Baral, K. K.; Aryal, N. B.; Esteves-Macaluso, D. A.; Thomas, C. M.; Hellhund, J.; Lomsadze, R.; Kilcoyne, A. L. D.; Müller, A.; Schippers, S.; Phaneuf, R. A.

    2016-03-01

    Cross-section measurements are reported for single and double photoionization of C60+ ions in the photon energy range 18-150 eV accompanied by the loss of zero to seven pairs of carbon atoms, as well as for fragmentation without ionization resulting in loss of two to eight pairs of C atoms in the photon energy range 18-65 eV. Absolute measurements were performed by merging a beam of C60+ molecular ions with a beam of monochromatized synchrotron radiation. Product channels involving dissociation yielding smaller fullerene fragment ions account for nearly half of the total measured oscillator strength in this energy range. The sum of cross sections for the measured product channels is compared to a published calculation of the total photoabsorption cross section of neutral C60 based on time-dependent density-functional theory. This comparison and an accounting of oscillator strengths indicate that with the exception of C58+, the most important product channels resulting from photoabsorption were accounted for in the experiment. Threshold energies for the successive removal of carbon atom pairs accompanying photoionization are also determined from the measurements.

  10. Photoionization of bonding and antibonding-type atom-fullerene hybrid states in Cd@C60 vs Zn@C60

    International Nuclear Information System (INIS)

    Powerful hybridization of the Cd 4d state with the d-angular momentum state of C60 π symmetry is found in the local density approximation (LDA) structure of Cd@C60 ground state. The photoionization of the resulting symmetric and antisymmetric levels are computed using the time dependent LDA method to include electron correlations. Cross sections exhibit effects of the C60 plasmonic motion coherently coupled to the diffraction-type cavity oscillations induced by local emissions from C60. The Cd@C60 results exhibit a substantial difference from our previous results for Zn@C60. (paper)

  11. Photoionization of bonding and antibonding-type atom-fullerene hybrid states in Cd@C$_{60}$ vs Zn@C$_{60}$60

    CERN Document Server

    Javani, Mohammad H; Madjet, Mohamed E; Manson, Steven T; Chakraborty, Himadri S

    2014-01-01

    Powerful hybridization of the Cd 4$d$ state with the $d$-angular momentum state of C$_{60}$ $\\pi$ symmetry is found in the local density approximation (LDA) structure of Cd@C$_{60}$ ground state. The photoionization of the resulting symmetric and antisymmetric levels are computed using the time dependent LDA method to include electron correlations. Cross sections exhibit effects of the C$_{60}$ plasmonic motion coherently coupled to the diffraction-type cavity oscillations induced by local emissions from C$_{60}$. The Cd@C$_{60}$ results exhibit a substantial difference from our previous results for Zn@C$_{60}$.

  12. Determination of the sputtering yield of cholesterol using Arn(+) and C60(+(+)) cluster ions.

    Science.gov (United States)

    Rakowska, P D; Seah, M P; Vorng, J-L; Havelund, R; Gilmore, I S

    2016-08-01

    The sputtering yield of cholesterol films on silicon wafers is measured using Arn(+) and C60(+(+)) ions in popular energy (E) and cluster size (n) ranges. It is shown that the C60(+(+)) ions form a surface layer that stabilizes the film so that a well-behaved profile is obtained. On the other hand, the Arn(+) gas clusters leave the material very clean but, at room temperature, the layer readily restructures into molecular bilayers, so that, although a useful measure may be made of the sputtering yield, the profiles become much more complex. This restructuring does not occur at room temperature normally but results from the actions of the beams in the sputtering process for profiling in secondary ion mass spectrometry. Better profiles may be made by reducing the sample temperature to -100 °C. This is likely to be necessary for many lower molecular weight materials (below 1000 Da) to avoid the movement of molecules. Measurements for cholesterol films on 37 nm of amiodarone on silicon are even better behaved and show the same sputtering yields at room temperature as those films directly on silicon at -100 °C. The yields for both C60(+(+)) and Arn(+) fit the Universal Equation to a standard deviation of 11%.

  13. Morphology Change of C60 Islands on Organic Crystals Observed by Atomic Force Microscopy.

    Science.gov (United States)

    Freund, Sara; Hinaut, Antoine; Pawlak, Rémy; Liu, Shi-Xia; Decurtins, Silvio; Meyer, Ernst; Glatzel, Thilo

    2016-06-28

    Organic-organic heterojunctions are nowadays highly regarded materials for light-emitting diodes, field-effect transistors, and photovoltaic cells with the prospect of designing low-cost, flexible, and efficient electronic devices.1-3 However, the key parameter of optimized heterojunctions relies on the choice of the molecular compounds as well as on the morphology of the organic-organic interface,4 which thus requires fundamental studies. In this work, we investigated the deposition of C60 molecules at room temperature on an organic layer compound, the salt bis(benzylammonium)bis(oxalato)cupurate(II), by means of noncontact atomic force microscopy. Three-dimensional molecular islands of C60 having either triangular or hexagonal shapes are formed on the substrate following a "Volmer-Weber" type of growth. We demonstrate the dynamical reshaping of those C60 nanostructures under the local action of the AFM tip at room temperature. The dissipated energy is about 75 meV and can be interpreted as the activation energy required for this migration process.

  14. Mesoscale aggregation properties of C60 in toluene and chlorobenzene.

    Science.gov (United States)

    Guo, Rong-Hao; Hua, Chi-Chung; Lin, Po-Chang; Wang, Ting-Yu; Chen, Show-An

    2016-07-20

    The mesoscale aggregation properties of C60 in two distinct aromatic solvents (toluene and chlorobenzene) and a practical range of concentrations (c = 1-2 and c = 1-5 mg mL(-1), respectively) were systematically explored by static/dynamic light scattering (SLS/DLS), small angle X-ray scattering (SAXS), depolarized dynamic light scattering (DDLS), and cryogenic transmission electron microscopy (cryo-TEM) analyses. The central observations were as follows: (1) aggregate species of sizes in the range of several hundred nanometers have been independently revealed by SLS, DLS, and DDLS analyses for both solvent systems. (2) DDLS and cryo-TEM measurements further revealed that while C60 clusters are notably anisotropic (rod-like) in chlorobenzene, they are basically isotropic (spherical) in toluene. (3) Detailed analyses of combined SLS and SAXS profiles suggested that varied, yet self-similar, solvent-induced aggregate units were responsible for the distinct (mesoscale) aggregation features noted above. (4) From a dynamic perspective, specially commissioned DLS measurements ubiquitously displayed two relaxation modes (fast and slow mode), with the second (slow) mode being q (wave vector) independent. While the fast mode in both solvent systems was basically diffusive by nature and leads to geometrical features in good agreement with the above static analyses, the slow mode was analyzed and tentatively suggested to reflect the effect of mutual confinement. (5) Micron-scale aggregate morphology of drop-cast thin films displays similar contrasting features for the two solvent media used. Overall, this study suggests that solvent-induced, nanoscale, aggregate units may be a promising factor to control a hierarchy of microscopic aggregation properties of C60 solutions and thin films. PMID:27376417

  15. Thermal conductivity of hard carbon prepared from C 60 fulleren

    Science.gov (United States)

    Smontara, A.; Biljaković, K.; Starešinić, D.; Pajić, D.; Kozlov, M. E.; Hirabayashi, M.; Tokumoto, M.; Ihara, H.

    1996-02-01

    We report measurements of thermal conductivity in 30-350 K range of hard fullerene-based carbon. The material has been prepared from C 60 fullerene under pressure and has an unusual combination of large hardness and relatively high electrical conductivity. Its thermal conductivity is about 5.5 W/mk at room temperature and decreases almost linearly in the investigated temperature range. The data obtained bear resemblance to the thermal properties of amorphous materials. It is consistent with the structural investigation that allows one to suggest the existence of short-range crystalline order in this transformed substance.

  16. Metal-Insulator Transition in C60-Polymers

    CERN Document Server

    Harigaya, K

    1995-01-01

    Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. We find that electronic structures change among direct-gap insulators and the metal, depending on the degree of pi-conjugations. High pressure experiments could observe such pressure-induced metal-insulator transitions.

  17. Synthesis of mesogenic phthalocyanine-C60 donor–acceptor dyads designed for molecular heterojunction photovoltaic devices

    Directory of Open Access Journals (Sweden)

    Yves Henri Geerts

    2009-10-01

    Full Text Available A series of phthalocyanine-C60 dyads 2a–d was synthesized. Key steps in their synthesis are preparation of the low symmetry phthalocyanine intermediate by the statistical condensation of two phthalonitriles, and the final esterification of the fullerene derivative bearing a free COOH group. Structural characterization of the molecules in solution was performed by NMR spectroscopy, UV–vis spectroscopy and cyclic voltammetry. Preliminary studies suggest formation of liquid crystalline (LC mesophases for some of the prepared dyads. To the best of our knowledge, this is the first example of LC phthalocyanine-C60 dyads.

  18. Collision of low energy Na+ ion with C60

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The collision-induced reaction of Na+ ion with neutral C6o vapour was investigated at the energy range of 10 to 150 eV. The deposited films were studied via laser desorption time-of-flight mass spectroscopy (TOFMS). The fragment products of C60 with even number of carbon atoms, such as Cn+ (n=58, 56, 54), and adduct products, such as Cn+ (n=62, 64, 66, 68) were obser.vcd in the positively charged TOF mass spectra. The endohedral fullerene ion of Na@C60+ was detected when collision energies are above 20 eV. Besides, no negative endohedral fullerene was detected, the products appearing in positively charged mass spectra were also observed in the negatively charged mass spectra. In addition, a series of products with odd number of carbon atoms, such as Cn- (n=53, 55, 57, 59, 61, 63, 65, 67), also appeared, but the intensities of their signals were not as high as that of even numbered. Finally, it is interesting to find that the deposited films are insoluable in toluene, benzene or water. Their Fourier transform infrared (FTIR) spectra seem like those photopolymerized ones. Some of the reaction schemes are proposed to explain the experimental results.

  19. Eigenvectors of internal vibrations of C60: Theory and experiment

    Science.gov (United States)

    Heid, R.; Pintschovius, L.; Godard, J. M.

    1997-09-01

    We have studied the eigenvectors of all internal modes of C60 up to 75 meV by inelastic neutron scattering. The experimental data are compared in detail with a state-of-the-art ab initio theory and a phenomenological model of the vibrational spectrum of C60, respectively. We demonstrate that the momentum dependence of mode intensities obtained from measurements on single crystals as well as on powder samples represents a sensitive fingerprint of the eigenvectors which allows (i) unambiguous assignments of silent modes and (ii) discrimination of eigenvectors of modes belonging to the same symmetry class. The latter property can be used for stringent tests of theoretical models. Eigenvectors predicted by the ab initio theory are found to be in very satisfactory agreement with the experimental data, while those obtained from the phenomenological model turn out to be less reliable. We have also performed measurements to study the dispersion of the Hg(1) mode in the low-temperature phase. We found that the data can be largely, although not fully, understood on the basis of a simple van der Waals ansatz for the intermolecular interactions.

  20. Ionization and fragmentation of C60 by highly charged, high-energy xenon ions

    International Nuclear Information System (INIS)

    C60 vapor was bombarded by 136Xe35+ and 136Xe18+ ions in the energy range 420 endash 625 MeV to study the various ionization and fragmentation processes that occur. Since the center-of-mass energies used in this work exceeded those of previous studies by several orders of magnitude, new excitation and dissociation modes were expected and indeed found. Positive ions were extracted from the interaction region and their times of flight were measured both singly and in coincidence with other ionic fragments. A wide range of stable charge states and cluster sizes from monatomic carbon up to C60 was observed. Even-numbered carbon fragments dominated the heavier mass range but both even and odd carbon numbers occurred at lower masses. Evidence was found for three qualitatively different ionization and fragmentation channels suggesting different ranges of collision impact parameters: ionization of the parent C60 molecule, loss of even numbers of carbon atoms, and open-quote open-quote multifragmentation close-quote close-quote into many small fragments. This latter mode included the production of singly charged Cn+ fragments with all values of n being observed from n=1 up to at least n=19. We interpret our results in terms of a theoretical model that indicates that the total interaction cross section contains comparable contributions from (a) excitation of the giant dipole plasmon resonance, and (b) large-energy-transfer processes that lead to multiple fragmentation of the molecule. The distribution of fragment cluster masses for n approx-lt 20 is reproduced by a open-quote open-quote percolation theory close-quote close-quote description analogous to that used to describe multifragmentation of nuclei by high-energy protons. copyright 1996 The American Physical Society

  1. Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

    2015-10-28

    Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.

  2. Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

    International Nuclear Information System (INIS)

    Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed

  3. Optically enhanced charge transfer between C60 and single-wall carbon nanotubes in hybrid electronic devices

    Science.gov (United States)

    Allen, Christopher S.; Liu, Guoquan; Chen, Yabin; Robertson, Alex W.; He, Kuang; Porfyrakis, Kyriakos; Zhang, Jin; Briggs, G. Andrew D.; Warner, Jamie H.

    2013-12-01

    In this article we probe the nature of electronic interactions between the components of hybrid C60-carbon nanotube structures. Utilizing an aromatic mediator we selectively attach C60 molecules to carbon nanotube field-effect transistor devices. Structural characterization via atomic force and transmission electron microscopy confirm the selectivity of this attachment. Charge transfer from the carbon nanotube to the C60 molecules is evidenced by a blue shift of the Raman G+ peak position and increased threshold voltage of the transistor transfer characteristics. We estimate this charge transfer to increase the device density of holes per unit length by up to 0.85 nm-1 and demonstrate further optically enhanced charge transfer which increases the hole density by an additional 0.16 nm-1.In this article we probe the nature of electronic interactions between the components of hybrid C60-carbon nanotube structures. Utilizing an aromatic mediator we selectively attach C60 molecules to carbon nanotube field-effect transistor devices. Structural characterization via atomic force and transmission electron microscopy confirm the selectivity of this attachment. Charge transfer from the carbon nanotube to the C60 molecules is evidenced by a blue shift of the Raman G+ peak position and increased threshold voltage of the transistor transfer characteristics. We estimate this charge transfer to increase the device density of holes per unit length by up to 0.85 nm-1 and demonstrate further optically enhanced charge transfer which increases the hole density by an additional 0.16 nm-1. Electronic supplementary information (ESI) available: AFM line scans of the substrate before and after functionalization; scheme for measuring amorphous carbon coverage from TEM images; diameter comparisons of ac-TEM image and simulation of C60 molecule; Raman spectra D peak comparison; optical response of transfer properties of pristine devices; comparison between swept and pulsed Vg measurements

  4. Methoxylation of Singly Bonded 1,4-1',4'-BnC60-C60Bn Dimer: Preferential Formation of 1,4-C60 Adduct with Sterically Less Demanding Addends and Stability Difference between 1,2- and 1,4-OMe(Bn)C60.

    Science.gov (United States)

    He, Fa-Gui; Li, Zong-Jun; Gao, Xiang

    2016-08-01

    Methoxylation of the singly bonded 1,4-1',4'-BnC60-C60Bn dimer afforded 1,4-OMe(Bn)C60, a 1,4-C60 adduct with sterically less demanding addends, as the major adduct. The situation was different from that of direct functionalization of C60, where 1,2-OMe(Bn)C60 was obtained as the major product. The reaction was studied with in situ vis-NIR spectroscopy and computational calculations to obtain a better understanding of this unusual regioselectivity. The stability difference between 1,2- and 1,4-OMe(Bn)C60 was studied. PMID:27387300

  5. In situ observation of C60(C(COOH)2)2 interacting with living cells using fluorescence microscopy

    Institute of Scientific and Technical Information of China (English)

    YE Chang; ZHAO Yuliang; CHAI Zhifang; FANG Xiaohong; HAN Dong; CHEN Long; WANG Chen; WEI Taotao; CHEN Chunying; CHEN Zhen; MENG Huan; XING Li; JIANG Yaxin; YUAN Hui; XING Gengmei; ZHAO Feng

    2006-01-01

    The interactions between nanoparticles and living cells were investigated by an imaging technique of fluorescence microscopy. For this purpose, the C60 derivative C60(C(COOH)2)2, a therapeutic agent for degeneration diseases of central nervous system, was synthesized, purified and characterized. Its interaction with the living cell and penetration of the cellular membrane were in situ studied using the real time imaging technique, and its potential cytotoxicity was also examined by flow cytometry. The results indicate that C60(C(COOH)2)2 can easily enter cells, and is mainly located in cytoplasm by fluorescein labeling. Furthermore, C60(C(COOH)2)2 can carry the molecule that cannot cross cellular membranes into cells, because fluorescein compound itself cannot enter the cell or adhere to membrane. At concentrations ranging from 1×10?2 to 1×102 mg/L, C60(C(COOH)2)2 does not show any detectable cytotoxicity.

  6. The role of humic acid in stabilizing fullerene (C60) suspensions%腐殖酸对富勒烯C60的悬浮作用

    Institute of Scientific and Technical Information of China (English)

    Lu-qing ZHANG; Yu-kun ZHANG; Xiu-chun LIN; Kun YANG; Dao-hui LIN

    2014-01-01

    Natural organic matter (NOM) has a profound effect on the colloidal stability of discharged C60 nanoparticles in the water environment, which influences the environmental behaviors and risks of C60 and therefore merits more specific studies. This study investigates the effects of humic acid (HA), as a model NOM, on the aqueous stabilization of C60 powder and the colloidal stability of a previously suspended C60 suspension (aqu/nC60) with variations of pH values and ionic strengths. Our results reveal that HA could disperse C60 powder in water to some degree, but was unable to stably suspend them. The aqu/nC60 could remain stable at pH>4 but was destabilized at lower pH values. However, the colloidal stability of aqu/nC60 in the presence of HA was insensitive to pH 3-11, owing to the adsorption of HA onto nC60 and the increased electrosteric repulsions among nC60 aggregates. The colloidal stability of aqu/nC60, with and without HA, decreased as we increased the valence and concentration of the added cations. HA was found to mitigate the destabilization effect of Na+on the colloidal stability of aqu/nC60 by increasing the critical coagulation concentration (CCC) of Na+, while HA lowered the CCCs of Ca2+and La3+probably by the bridging effect of nC60 with HA aggregates formed through the intermolecular bridging of the HA macromolecules via cation complexation at high concentrations of cations with high valences.%研究目的:腐殖酸(HA)对富勒烯(C60)粉末的悬浮作用以及pH、离子强度对HA-C60悬浮性能的影响。  创新要点:研究水质条件对C60悬浮性能的影响。  研究方法:测定C60粉末在HA溶液中的zeta电位,水力学粒径和悬浮浓度;HA存在下,C60悬浮体系的zeta电位与水力学粒径随pH的变化及C60悬浮体系团聚动力学随离子强度的变化。  重要结论:HA对C60粉末起到一定的分散作用,但不能使其长时间稳定悬浮于水中。当pH<4时,C60

  7. Growth of α-sexithiophene nanostructures on C60 thin film layers

    International Nuclear Information System (INIS)

    Organic molecular beam grown α-sexithiophene (α-6T) forms nanostructured thin films on buckminsterfullerene (C60) thin film layers. At substrate temperatures of 300 K during growth a rough continuous film is observed, which develops to larger elongated islands and dendritic- as well as needle-like structures at temperatures around 390 K. X-ray diffractrometry reveals (100) crystalline orientation in the films grown at higher surface temperatures, which corresponds to upright oriented molecules. Rocking curves reveal the lowest mosaicity for samples grown at the highest substrate temperatures. From fluorescence polarimetry measurements the in-plane orientation within the needle like structures is determined. The polarimetry investigations together with the intensity of the fluorescence strongly indicate that the needle like structures consist of lying molecules. - Highlights: • Growth of α-sexithiophene nanostructures on buckminsterfullerene • X-ray spectrometry analysis of fabricated structures • Fluorescence polarimetry analysis of α-sexithiophene needle like structures

  8. Structure and optical properties of C60 thin films

    International Nuclear Information System (INIS)

    By varying the deposition conditions of C60 thin films and using X-ray diffraction techniques to study the results, we obtain a continuum of structure types ranging from crystalline to amorphous. By measuring the absorption spectra of these films we find that as the film crystallinity increases the fundamental absorption edge and nearby spectral features shift progressively to longer wavelengths. Using a Tauc-type approximation, we find that the optical bandgap Eg=1.3-1.6 eV for crystalline films and Eg=2.4-2.6 eV for amorphous films. Intermediate values of Eg are obtained depending upon the degree of crystallinity of the film. (orig.)

  9. Enhanced binding capacity of boronate affinity adsorbent via surface modification of silica by combination of atom transfer radical polymerization and chain-end functionalization for high-efficiency enrichment of cis-diol molecules

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Wei; He, Maofang; Wang, Chaozhan; Wei, Yinmao, E-mail: ymwei@nwu.edu.cn

    2015-07-30

    Boronate affinity materials have been widely used for specific separation and preconcentration of cis-diol molecules, but most do not have sufficient capacity due to limited binding sites on the material surface. In this work, we prepared a phenylboronic acid-functionalized adsorbent with a high binding capacity via the combination of surface-initiated atom transfer radical polymerization (SI-ATRP) and chain-end functionalization. With this method, the terminal chlorides of the polymer chains were used fully, and the proposed adsorbent contains dense boronic acid polymers chain with boronic acid on the chain end. Consequently, the proposed adsorbent possesses excellent selectivity and a high binding capacity of 513.6 μmol g{sup −1} for catechol and 736.8 μmol g{sup −1} for fructose, which are much higher than those of other reported adsorbents. The dispersed solid-phase extraction (dSPE) based on the prepared adsorbent was used for extraction of three cis-diol drugs (i.e., epinephrine, isoprenaline and caffeic acid isopropyl ester) from plasma; the eluates were analyzed by HPLC-UV. The reduced amount of adsorbent (i.e., 2.0 mg) could still eliminate interferences efficiently and yielded a recovery range of 85.6–101.1% with relative standard deviations ranging from 2.5 to 9.7% (n = 5). The results indicated that the proposed strategy could serve as a promising alternative to increase the density of surface functional groups on the adsorbent; thus, the prepared adsorbent has the potential to effectively enrich cis-diol substances in real samples. - Highlights: • Boronate adsorbent is prepared via ATRP and chain-end functionalization. • The adsorbent has quite high binding capacity for cis-diols. • Binding capacity is easily manipulated by ATRP condition. • Chain-end functionalization can improve binding capacity significantly. • Reduced adsorbent is consumed in dispersed solid-phase extraction of cis-diols.

  10. Adsorption and trace detection of pharmacologically significant 5-methylthio-1, 3, 4-thiadiazole-2-thiol molecule adsorbed on silver nanocolloids and understanding the role of Albrecht's “A” and Herzberg-Teller contributions in the SERS spectra

    Science.gov (United States)

    Chowdhury, Joydeep; Chandra, Subhendu; Ghosh, Manash

    2015-01-01

    The surface enhanced Raman scattering (SERS) spectra of biologically and industrially significant 5-methylthio-1, 3, 4-thiadiazole 2-thiol molecule have been investigated. The SERS spectra at various concentrations of the adsorbate are compared with the Fourier transform Infrared (FTIR) and normal Raman spectra (NRS) of the probe molecule recorded in different environmental conditions. The optimized molecular structures of the most probable thione and the thiol forms of the molecule have been estimated from the density functional theory (DFT) calculations. The vibrational signatures of the molecule have been assigned from the potential energy distributions (PEDs). The detail vibrational analyses reveal that ∼54% of the thione form of the molecule is prevalent in the solid state and its population increases to ∼65% in ACN solvent medium. Concentration dependent SERS, together with the 2-dimensional correlation spectra (2D-COS), corroborate the presence of both the thione and the thiol forms of the molecule even in the surface adsorbed state. The orientations of the thione and the thiol forms of the molecule on the nanocolloidal silver surface have been predicted from the surface selection rule. The selective enhancement of Raman bands in the SERS spectra have been explored from the view of the Albrecht's "A" and Herzberg-Teller (HT) charge transfer (CT) contribution.

  11. An ab-initio density functional theory investigation of fullerene/Zn-phthalocyanine (C60/ZnPc) interface with face-on orientation

    Energy Technology Data Exchange (ETDEWEB)

    Javaid, Saqib [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan); National Centre of Physics, Islamabad (Pakistan); Javed Akhtar, M., E-mail: javedakhtar6@gmail.com [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan)

    2015-07-28

    We have employed density functional theory to study the C60/ZnPc interface with face-on orientation, which has recently been tailored experimentally. For this purpose, adsorption of ZnPc on C60 has been studied, while taking into account different orientations of C60. Out of various adsorption sites investigated, 6:6 C-C bridge position in apex configuration of C60 has been found energetically the most favourable one with C60-ZnPc adsorption distance of ∼2.77 Å. The adsorption of ZnPc on C60 ensues both charge re-organization and charge transfer at the interface, resulting in the formation of interface dipole. Moreover, by comparing results with that of C60/CuPc interface, we show that the direction of interface dipole can be tuned by the change of the central atom of the phthalocyanine molecule. These results highlight the complexity of electronic interactions present at the C60/Phthalocyanine interface.

  12. C60 superstructure and carbide formation on the Al-terminated Al9Co2(001 ) surface

    Science.gov (United States)

    Ledieu, J.; Gaudry, É.; de Weerd, M.-C.; Gille, P.; Diehl, R. D.; Fournée, V.

    2015-04-01

    We report the formation of an ordered C60 monolayer on the Al9Co2 (001) surface using scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), x-ray and ultraviolet photoelectron spectroscopy (XPS/UPS), and ab initio calculations. Dosing fullerenes at 300 K results in a disordered overlayer. However, the adsorption of C60 with the sample held between 573-673 K leads to a [4, -2 ∣1 ,3 ] phase. The growth of C60 proceeds with the formation of two domains which are mirror symmetric with respect to the [100] direction. Within each domain, the superstructure unit cell contains six molecules and this implies an area per fullerene equal to 91 Å2. The molecules exhibit two types of contrast (bright and dim) which are bias dependent. The adsorption energies and preferred molecular configuration at several possible adsorption sites have been determined theoretically. These calculations lead to a possible scheme describing the configuration of each C60 in the observed superstructure. Several defects (vacancies, protrusions,…) and domain boundaries observed in the film are also discussed. If the sample temperature is higher than 693 K when dosing, impinging C60 molecules dissociate at the surface, hence leading to the formation of a carbide film as observed by STM and LEED measurements. The formation of Al4C3 domains and the molecular dissociation are confirmed by XPS/UPS measurements acquired at different stages of the experiment. The cluster substructure present at the Al9Co2 (001) surface dictates the carbide domain orientations.

  13. Preparation and characterisation of the C 60 charge transfer complex C 60-.[1,1',3,3'-tetramethyl-Δ 2,2'-bi(imidazolidine)] +.

    Science.gov (United States)

    Schilder, A.; Gotschy, B.; Seidl, A.; Gompper, R.

    1995-04-01

    Ferromagnetism in the C 60 charge transfer salt C 60-.[1,1',3,3'-tetramethyl-Δ 2,2'-bi(imidazolidine)] +. (C 60[TMBI]) with Curie temperatures Tc above 140 K and coercive forces Hc of about 1000 Oe were reported by Wang and Zhu (J. Phys. Chem. Solids 55 (1994) 437). This dramatic increase of Tc and Hc by a small variation of the counterion compared to the first C 60 ferromagnet C 60-.[tetrakis(dimethylamino)ethylene] +. (Allemand et al., Science 253 (1991) 301) triggered us to elucidate the charge transfer from TMBI to C 60 by absorption measurements in the VIS/NIR. We found that the reaction kinetics is much more complex than in C 60[TDAE]. Solid state investigations of C 60[TMBI] with EPR and microwave conductivity are in clear disagreement with the results published by Wang and Zhu. We found instead strong evidence that C 60[TMBI] is rather a diamagnetic C 60 CT complex with a lot of structural defects than a high temperature molecular ferromagnet.

  14. Theoretical modelling of Jahn-Teller distorted C60 anions on a surface

    International Nuclear Information System (INIS)

    Through the use of scanning tunnelling microscopy (STM), it is possible to directly observe the molecular orbitals associated with a particular molecule. For the charged ions of the C60 fullerene, the interpretation of these experimental images has an additional complication due to the inherent presence of the Jahn-Teller (JT) effect. In this work, the influence of the JT effect on STM images is examined. We also include interactions between the molecule and both the surface substrate on which it rests, and, when present within a monolayer, the nearest neighbours. Simple symmetry arguments are used to explain the effects of these external interactions on the energy of the different JT wells relating to molecular distortions of D3d, D5d, and D2h symmetry. We first investigate the C−60 monoanion, and then, through the construction of multi-electron states, move on to consider anions with higher charges. It is found that for high symmetry orientations of the molecule on the surface, the wells that are degenerate in the absence of external interactions split into equal energy subgroups, with the grouping dependent on the orientation of the molecule. Hückel molecular orbital theory is then used to investigate the effect this has on STM images. We show that when dynamic JT effects are considered, the images are always formed from some linear combination of the squares of the individual single electron molecular orbitals that make up the lowest unoccupied molecular orbital of the neutral molecule.

  15. Variation of Excited-State Dynamics in Trifluoromethyl Functionalized C60 Fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jaehong; Ramirez, Jessica J.; Clikeman, Tyler T.; Larson, Bryon W.; Boltalina, Olga V.; Strauss, Steven H.; Rumbles, Garry

    2016-09-07

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1--T1 intersystem crossing quantum yield (..phi..ISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1--S0 relaxation mechanism and negligible ..phi..ISC, therefore decreasing the average excited-state lifetime (..tau..avg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (..tau..avg approx. 17 us and 54 us for C60/4-1 and C60/6-2, respectively, whereas ..tau..avg approx. 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited- state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.

  16. Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.

    Science.gov (United States)

    Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry

    2016-08-17

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1 → T1 intersystem crossing quantum yield (ΦISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1 → S0 relaxation mechanism and negligible ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited-state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene. PMID:27485768

  17. Topological edge properties of C60+12n fullerenes

    Directory of Open Access Journals (Sweden)

    A. Mottaghi

    2013-06-01

    Full Text Available A molecular graph M is a simple graph in which atoms and chemical bonds are the vertices and edges of M, respectively. The molecular graph M is called a fullerene graph, if M is the molecular graph of a fullerene molecule. It is well-known that such molecules exist for even integers n ≥ 24 or n = 20. The aim of this paper is to investigate the topological properties of a class of fullerene molecules containing 60 + 12n carbon atoms.

  18. Absorption spectra of C60 and C70 thin films

    Institute of Scientific and Technical Information of China (English)

    周维亚; 解思深; 钱生法; 周棠; 赵日安; 王刚; 钱露茜; 李文治

    1996-01-01

    The spectra of Cm and Cm thin films over a wide energy range (0.6 to 6.5eV) are measured by transmission spectroscopy and photothermal deflection spectroscopy (PDS), and the optical absorption coefficients are obtained. The optical transitions for the Cm and Cw thin films are analyzed according to the molecular orbital model. The weak absorption spectra of the fullerenes are similar to that of amorphous silicon. The optical energy gaps are given by Tauc’s plots as 1.75 and 1.65eV for C60 and C70 thin films, respectively. The disorders in the fullerene films, which resulted in band-tail state or defect state, are indicated by Urbach edge and sub-gap absorption. It is the disorder that brought the difficulty in determination of the energy gap for fullerenes. The effects of the deflection medium and substrate on the weak absorption spectra of fullerene films are also discussed.

  19. C60 ion sputtering of layered organic materials

    International Nuclear Information System (INIS)

    Two different organic materials, Irganox1010 and Irganox3114, were vacuum deposited as alternating layers. The layers of Irganox3114 were thin (∼2.5 nm) in comparison to the Irganox1010 (∼55 or ∼90 nm); we call these 'organic delta layers'. Both materials are shown to have identical sputtering yields and the alternating layers may be used to determine some of the important metrological parameters for cluster ion beam depth profiling of organic materials. The sputtering yield for C60 ions is shown to diminish with ion dose. Comparison with atomic force microscopy data from films of pure Irganox1010, demonstrates that the depth resolution is limited by the development of topography. Secondary ion intensities are a well-behaved function of sputtering yield and may be employed to obtain useful analytical information. Organic delta layers are shown to be valuable reference materials for comparing the capabilities of different cluster ion sources and experimental arrangements for the depth profiling of organic materials.

  20. Probing confinement resonances by photoionizing Xe inside a C60+ molecular cage

    Science.gov (United States)

    Phaneuf, R. A.; Kilcoyne, A. L. D.; Aryal, N. B.; Baral, K. K.; Thomas, C. M.; Esteves-Macaluso, D. A.; Lomsadze, R.; Gorczyca, T. W.; Ballance, C. P.; Manson, S. T.; Hasoglu, M. F.; Hellhund, J.; Schippers, S.; Müller, A.

    2014-05-01

    Double photoionization accompanied by loss of n C atoms (n = 0 , 2 , 4 , 6) was investigated by merging beams of Xe@C60+ ions and synchrotron radiation and measuring the yields of product ions. The giant 4 d dipole resonance of the caged Xe atom has a prominent signature in the cross section for these product channels, which together account for 6 . 2 +/- 1 . 4 of the total Xe 4 d oscillator strength of 10. Compared to that for a free Xe atom, the oscillator strength is redistributed in photon energy due to multipath interference of outgoing Xe 4 d photoelectron waves that may be transmitted or reflected by the spherical C60+ molecular cage, yielding so-called confinement resonances. The data are compared with an earlier measurement and with theoretical predictions for this single-molecule photoelectron interferometer system. Relativistic R-matrix calculations for the Xe atom in a spherical potential shell representing the fullerene cage show the sensitivity of the interference pattern to the molecular geometry.

  1. Interpretation of anomalous normal state optical conductivity of K3C60 fullerides

    Indian Academy of Sciences (India)

    K K Choudhary

    2013-02-01

    The observed frequency dependent optical response of alkali–metal-doped fulleride superconductors (c ≈ 19 K) has been theoretically analysed. The calculations of the optical conductivity, (), have been made within the two-component schemes: one is the coherent Drude carriers (electrons) responsible for superconductivity and the other is incoherent motion of carriers from one atom to other atom of C60 molecule to a pairing between Drude carriers. The approach accounts for the anomalies reported (frequency dependence of optical conductivity) in the optical measurements for the normal state. The model has only one free parameter, the relaxation rate. The frequency dependent relaxation rates are expressed in terms of memory functions. The coherent Drude carriers form a sharp peak at zero frequency and a long tail at higher frequencies, i.e. in the infrared region. However, the hopping of carriers from one atom to the other (incoherent motion of doped electrons) yields a peak value in the optical conductivity centred at mid-infrared region. It is found that both the Drude and hopping carriers will contribute to the optical process of conduction in the K3C60 and shows similar results on optical conductivity in the mid-infrared as well as infrared frequency regions as those revealed from experiments.

  2. FABRICATION OF SELF-ASSEMBLY DNA-C60 MULTI LAYER FILMS

    Institute of Scientific and Technical Information of China (English)

    Shu-guang Yang; Yong-jun Zhang; Xin-hu Daia; Wen-hong Tang; Chun-yan Liu; Wei-xiao Cao; Yu-liang Li; Jian Xu

    2002-01-01

    Electrostatic layer-by-layer self-assembly multilayer films were successfully fabricated from C60-ethylenediamineadduct (C60-EDA) and DNA. Under visible light irradiation, DNA is ready to be cleaved and the films are destroyed.

  3. Effect of nitrogen sorption mechanisms on the properties of fullerite C60 over a wide range of temperatures

    Science.gov (United States)

    Legchenkova, I. V.; Yagotintsev, K. A.; Galtsov, N. N.; Meleshko, V. V.; Stetsenko, Yu. E.; Prokhvatilov, A. I.

    2014-08-01

    X-ray diffractometry is used to study the effect of the adsorption of nitrogen at a pressure of 30 atm and temperatures of 200-550 °C on the structural and thermodynamic properties of fullerite C60. The sorption kinetics of nitrogen at different temperatures are studied, and the lattice parameter is plotted as a function of the time for fullerite to saturate with nitrogen. The sorption mechanism is found to change with increasing saturation temperature. The diffusive filling of lattice octahedral voids by nitrogen atoms at temperatures below 450 °C is supplanted at higher temperatures by a chemical interaction of nitrogen with fullerite molecules leading to the formation of a new molecular compound, fullerite nitride C60Nx. The transition from physisorption to chemisorption of nitrogen by fullerite (the adsorption crossover) takes place at saturation temperatures of 450 > T > 400 °C. When C60 molecules are nitrogenated, the volume of the cubic cell increases dramatically, while the intensity of the x-ray reflections decreases and their width increases rapidly. The limiting distortions of the fcc lattice are determined, as well as the characteristic times for diffusional filling of the lattice voids and for nitrogenation, respectively, during physical and chemical sorption of nitrogen. Nitrogenation of fullerite molecules leads to a significant reduction in thermal expansion of the crystalline material, and suppresses both the orientational phase transition and formation of the glassy state.

  4. N-Unsubstituted and N-Arylated Fulleropyrrolidines: New Useful Building Blocks for C60 Functionalization

    Institute of Scientific and Technical Information of China (English)

    TONG,Chen-Hua; WU,Zong-Quan; HOU,Jun-Li; LI,Zhan-Ting

    2006-01-01

    Two series of stable and soluble fulleropyrrolidines have been prepared from the reactions of C60, glycine or its N-arylated derivatives and aliphatic aldehydes or ketones in refluxing toluene or chlorobenzene. The new C60 derivatives represent new useful building blocks for further preparation of more funcionalized C60 derivatives.

  5. Local structure and chemical reaction of C60 films on Si(111)7 x 7 studied by HREELS-STM

    International Nuclear Information System (INIS)

    We have investigated the thermal stability and the chemical reactions of C60 thin films on Si(111)7 x 7 surfaces by the combined measurements of the high-resolution electron-energy-loss spectroscopy (HREELS) and the scanning tunneling microscopy (STM), HREELS-STM. After heating the Si up to 400 C, the molecules did not align perfectly but made local arrangements. The energy shifts of the inelastic electrons indicate that the electrons in the Si dangling bond transfer to the C60 molecules. The value of the charge transfer is estimated to be 1+1 electron(s). After heating the Si up to 800 C, the smooth C60 monolayer film aggregates and forms islands. The nearest neighbouring distance between the C60 molecules is shortened from 10 A to 9.3 A. The intensity of the 92 and 101 meV peaks drastically increase. These results indicate the formation of a covalent bond between the C60 molecules. After heating the Si up to 1100 C, an SiC film grows. (orig.)

  6. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ogletree, D.F.

    1986-11-01

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2..sqrt..3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (..sqrt..3 x ..sqrt..3) reconstruction on the (111) face of the ..cap alpha..-CuAl alloy has been determined.

  7. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    International Nuclear Information System (INIS)

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2√3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (√3 x √3) reconstruction on the (111) face of the α-CuAl alloy has been determined

  8. C60-Fullerenes: detection of intracellular photoluminescence and lack of cytotoxic effects

    Directory of Open Access Journals (Sweden)

    Carroll David L

    2006-12-01

    Full Text Available Abstract We have developed a new method of application of C60 to cultured cells that does not require water-solubilization techniques. Normal and malignant cells take-up C60 and the inherent photoluminescence of C60 is detected within multiple cell lines. Treatment of cells with up to 200 μg/ml (200 ppm of C60 does not alter morphology, cytoskeletal organization, cell cycle dynamics nor does it inhibit cell proliferation. Our work shows that pristine C60 is non-toxic to the cells, and suggests that fullerene-based nanocarriers may be used for biomedical applications.

  9. Photoelectron spectroscopy investigation of the C60/calcium interface

    Energy Technology Data Exchange (ETDEWEB)

    Wetzstein, Holger; Schoell, Achim; Reinert, Friedrich [Experimental Physics VII, Julius-Maximilians-University of Wuerzburg, D-97074 Wuerzburg (Germany); Bunandar, Darius [Department of Physics, University of Texas at Austin, Austin, TX 78712-0264 (United States); Schafferhans, Julia; Deibel, Carsten [Experimental Physics VI, Julius-Maximilians-University of Wuerzburg, D-97074 Wuerzburg (Germany)

    2011-07-01

    Device lifetime is a crucial point for organic solar cells. Therefore it is important to understand the degradation mechanisms as well as their consequence on the performance of these photovoltaic devices. We observed a characteristic S-shape in the I/V-curves of P3HT/PCBM-bulk heterojunction cells with calcium contacts. A tentative origin of this behavior is a reaction of the calcium with oxygen, which leads to alterations in the regime of the anode interface. To shed more light on this issue we investigated the electronic structure of the Ca/C{sub 60} interface, which serves as a model for the PCBM/Ca contact. X-ray (XPS) and ultra-violet photoelectron spectroscopy (UPS) measurements were performed on C{sub 60} layers adsorbed on epitaxially grown Calcium as well as on Ca deposited on C{sub 60}. In both cases, the data clearly show the formation of an interface state due to the charge transfer from the Ca into the C{sub 60}, which is an indication for a chemical reaction. Moreover, we studied the effect of oxygen exposure on the interfacial chemical and electronic structure under conditions comparable to the conditions during device operation.

  10. Electron elastic scattering off endohedral fullerenes A@C60: The initial insight

    CERN Document Server

    Dolmatov, V K; Hunter, H E

    2014-01-01

    The initial insight into electron elastic scattering off endohedral fullerenes A@C60 is gained in the framework of a theoretical approach where the C60 cage is modelled by a rectangular (in the radial coordinate) potential well, as in many other A@C60 studies. The effect of a noticeably weaker electron elastic scattering off A@C60 compared to that off empty C60 or even the isolated atom A itself, as well as a strong sensitivity of e + A@C60 scattering to the spin of the captured atom A are unraveled, for certain kinds of atoms. Obtained results lay out the initial qualitative basis for identifying interesting measurements and/or more rigorous calculations of e + A@C60 elastic scattering to perform.

  11. Preparation of Composite Films of a Conjugated Polymer and C60NWs and Their Photovoltaic Application

    Directory of Open Access Journals (Sweden)

    Takatsugu Wakahara

    2016-01-01

    Full Text Available Composite films of conjugated polymers, such as poly[2-methoxy-5-(3′,7′-dimethyloctyloxy-1,4-phenylenevinylene] (MDMO-PPV and poly(3-hexylthiophene (P3HT, with C60 nanowhiskers (C60NWs were prepared. The photoluminescence originating from the conjugated MDMO-PPV polymers was effectively quenched in the composite film, indicating a strong interaction between the conjugated polymer and C60NWs. The photovoltaic devices were fabricated using C60NW (conjugated polymer composite films, resulting in a power conversion efficiency of ~0.01% for P3HT with short length thin C60NWs, which is higher than that previously reported for thick C60 nanorods. The present study gives new guidance on the selection of the type of C60NWs and the appropriate polymer for new photovoltaic devices.

  12. Hierarchical aqueous self-assembly of C60 nano-whiskers and C60-silver nano-hybrids under continuous flow.

    Science.gov (United States)

    Iyer, K Swaminathan; Raston, Colin L; Saunders, Martin

    2007-09-01

    The ubiquitous starch-iodine complex can be used to organize hydrophobic fullerene C(60) in water into nano-whiskers shrouded by the biopolymer, and are approximately 5-8 nm in cross section, and 250-350 nm in length, as a hierarchical self assembly process. The preformed starch-iodine complex reacts with solid pristine C(60) affording nano-whiskers with iodine surrounding the fullerene array, the iodine then being removed on treatment with ascorbic acid. The hydrophobic surface of the nano-whiskers of C(60) can be coated with silver metal in a controlled way using 'soft energy' spinning disc processing.

  13. Phenothiazine-bridged cyclic porphyrin dimers as high-affinity hosts for fullerenes and linear array of C60 in self-assembled porphyrin nanotube.

    Science.gov (United States)

    Sakaguchi, Ken-ichi; Kamimura, Takuya; Uno, Hidemitsu; Mori, Shigeki; Ozako, Shuwa; Nobukuni, Hirofumi; Ishida, Masatoshi; Tani, Fumito

    2014-04-01

    Free-bases and a nickel(II) complex of phenothiazine-bridged cyclic porphyrin dimers bearing self-assembling 4-pyridyl groups (M2-Ptz-CPDPy(OCn); M = H2 or Ni, OCn = OC6 or OC3) at opposite meso-positions have been prepared as host molecules for fullerenes. The free-base dimer (H4-Ptz-CPDPy(OC6)) includes fullerenes with remarkably high association constants such as 3.9 ± 0.7 × 10(6) M(-1) for C60 and 7.4 ± 0.8 × 10(7) M(-1) for C70 in toluene. This C60 affinity is the highest value ever among reported receptors composed of free-base porphyrins. The nickel dimer (Ni2-Ptz-CPDPy(OC6)) also shows high affinities for C60 (1.3 ± 0.2 × 10(6) M(-1)) and C70 (over 10(7) M(-1)). In the crystal structure of the inclusion complex of C60 within H4-Ptz-CPDpy(OC3), the C60 molecule is located just above the centers of the porphyrins. The two porphyrin planes are almost parallel to each other and the center-to-center distance (12.454 Å) is close to the optimal separation (∼12.5 Å) for C60 inclusion. The cyclic porphyrin dimer forms a nanotube through its self-assembly induced by C-H···N hydrogen bonds between porphyrin β-CH groups and pyridyl nitrogens as well as π-π interactions of the pyridyl groups. The C60 molecules are linearly arranged in the inner channel of this nanotube.

  14. C60 fullerene localization and membrane interactions in RAW 264.7 immortalized mouse macrophages

    Science.gov (United States)

    Russ, K. A.; Elvati, P.; Parsonage, T. L.; Dews, A.; Jarvis, J. A.; Ray, M.; Schneider, B.; Smith, P. J. S.; Williamson, P. T. F.; Violi, A.; Philbert, M. A.

    2016-02-01

    There continues to be a significant increase in the number and complexity of hydrophobic nanomaterials that are engineered for a variety of commercial purposes making human exposure a significant health concern. This study uses a combination of biophysical, biochemical and computational methods to probe potential mechanisms for uptake of C60 nanoparticles into various compartments of living immune cells. Cultures of RAW 264.7 immortalized murine macrophage were used as a canonical model of immune-competent cells that are likely to provide the first line of defense following inhalation. Modes of entry studied were endocytosis/pinocytosis and passive permeation of cellular membranes. The evidence suggests marginal uptake of C60 clusters is achieved through endocytosis/pinocytosis, and that passive diffusion into membranes provides a significant source of biologically-available nanomaterial. Computational modeling of both a single molecule and a small cluster of fullerenes predicts that low concentrations of fullerenes enter the membrane individually and produce limited perturbation; however, at higher concentrations the clusters in the membrane causes deformation of the membrane. These findings are bolstered by nuclear magnetic resonance (NMR) of model membranes that reveal deformation of the cell membrane upon exposure to high concentrations of fullerenes. The atomistic and NMR models fail to explain escape of the particle out of biological membranes, but are limited to idealized systems that do not completely recapitulate the complexity of cell membranes. The surprising contribution of passive modes of cellular entry provides new avenues for toxicological research that go beyond the pharmacological inhibition of bulk transport systems such as pinocytosis.There continues to be a significant increase in the number and complexity of hydrophobic nanomaterials that are engineered for a variety of commercial purposes making human exposure a significant health concern

  15. A comparative electrochemical study of electrosorbed 2- and 4-mercaptopyridines and their application as corrosion inhibitors at C60 steel

    Indian Academy of Sciences (India)

    Nazly Hassan; Rudolf Holze

    2009-09-01

    The electrochemistry of self-assembled monolayers (SAMs) prepared from 2-mercaptopyridine (2 Mpy) and 4-mercaptopyridine (4 Mpy) dissolved in either water or an aqueous solution of 0.1 M H2SO4 on a polycrystalline gold electrode has been investigated in an aqueous electrolyte solution (0.5 M H2SO4) using cyclic voltammetry. Results suggest that 2 Mpy is adsorbed more strongly than 4 Mpy due to the formation of a S-Au-N chelate. The under- and over-potential deposition of copper from an aqueous solution of 0.1 M sulphuric acid is inhibited in the presence of these SAMs suggesting strong interactions between these adsorbates and the gold surface. A copper adlayer was partially displaced by adsorbing 2 Mpy and 4 Mpy. The inhibition effect of these SAMs on the corrosion of C60 steel has been investigated using electrochemical impedance measurements (EIM) in an aqueous 3.5 wt% NaCl solution. The polarization resistance and the inhibition efficiency were calculated. 2 Mpy has higher inhibition efficiency than 4 Mpy.

  16. Raman spectroscopy measurements of the vibrational properties of uv-polymerized C60 thin film and C60 powder compressed in a diamond anvil cell

    Science.gov (United States)

    Li, Y.; Singh, D.; Sharma, S. C.

    2002-03-01

    We present results from a series of experiments designed to further study the effects of pressure on the vibrational properties of C60 compressed under high pressures (10 GPa) in a diamond anvil cell. The Raman scattering measurements were made by using a high resolution optical spectrometer that consists of a 1.25 m, f/11 monochromator, 2400 g/mm, ion-etched blazed holographic diffraction grating, 2048x512 pixel back illuminated liquid nitrogen cooled CCD camera, Super-Notch-Plus filter, argon-ion laser operating at 514.5 nm, and SpectraMax for Windows software. The Raman scattering measurements on C60 thin films show a large ( 10 cm-1) and characteristic red shift in the pentagonal pinch mode Ag(2) of pristine C60 upon irradiation by 21.2 eV photons. Upon heating this film under 10(-3) Torr vacuum at 413 and 473 K, the Raman spectra shift towards the pentagonal pinch mode of pristine C60. These results are in agreement with previously published data (1,2) and they show that the film is polymerized because of uv irradiation. We have also measured spectra for C60 powder compressed under high pressures in a diamond anvil cell. We present results for several frequencies of the Raman active modes of C60. 1. A. M. Rao et al, Science 259, 955 (1993); 2. S. C. Sharma et al, Mat. Res. Symp. Proc. 695, L3.10 (2002)

  17. X-Ray Photoelectron Spectrum Analysis of Yb3C60 Compound

    Institute of Scientific and Technical Information of China (English)

    CAO Xue-Wei; SHAO Yue; WANG Yu-Fang; LAN Guo-Xiang

    2001-01-01

    The nominal composition of the Yb3 C60 compound is characterized by means of x-ray photoelectron spectroscopy.Evidence of the divalent state for the Yb cation in the as-grown crystalline Yb3C60 is obtained. After exposure to air, the Yb3C60 compound transforms to an amorphous phase and Yb2O3 compound, while the valence state of the Yb cations changes from divalent to trivalent.

  18. Hybridization-Induced Carrier Localization at the C60/ZnO Interface

    Energy Technology Data Exchange (ETDEWEB)

    Kelly, Leah L.; Racke, David A.; Kim, Hyungchul; Ndione, Paul; Sigdel, Ajaya K.; Berry, Joseph J.; Graham, Samuel; Nordlund, Dennis; Monti, Oliver L. A.

    2016-05-25

    Electronic coupling and ground-state charge transfer at the C60/ZnO hybrid interface is shown to localize carriers in the C60 phase. This effect, revealed by resonant X-ray photoemission, arises from interfacial hybridization between C60 and ZnO. Such localization at carrier-selective electrodes and interlayers may lead to severely reduced carrier harvesting efficiencies and increased recombination rates in organic electronic devices.

  19. Molecular solubilization of fullerene C60 in water by γ-cyclodextrin thioethers

    Directory of Open Access Journals (Sweden)

    Hai Ming Wang

    2012-09-01

    Full Text Available Various hydrophilic γ-cyclodextrin (CD thioethers, containing neutral or ionic side arms were found to form molecular disperse solutions of C60 in water reaching concentrations of 15 mg/L. Equilibrium state was approached after seven days without the use of organic cosolvents. The 1:2 stoichiometry of the C60/γ-CD thioether complexes was demonstrated by a parabolic phase-solubility diagram. In contrast, native γ-CD forms nanoparticles with C60. Particle sizes of C60 were determined by dynamic light scattering.

  20. C60(Nd) nanoparticles enhance chemotherapeutic susceptibility of cancer cells by modulation of autophagy

    Energy Technology Data Exchange (ETDEWEB)

    Wei Pengfei; Zhang Li; Man Na; Wen Longping [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui (China); Lu Yang, E-mail: lpwen@ustc.edu.cn [Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemistry, University of Science and Technology of China, Hefei, Anhui (China)

    2010-12-10

    Autophagy, an evolutionally conserved intracellular process degrading cytoplasmic proteins and organelles for recycling, has become one of the most remarkable strategies applied in cancer research. The fullerene C60 nanoparticle (nC60) has been shown to induce autophagy and sensitize chemotherapeutic killing of cancer cells, but the details still remain unknown. Here we show that a water-dispersed nanoparticle solution of derivatized fullerene C60, C60(Nd) nanoparticles (nC60(Nd)), has greater potential in inducing autophagy and sensitizing chemotherapeutic killing of both normal and drug-resistant cancer cells than nC60 does in an autophagy-dependent fashion. Additionally we further demonstrated that autophagy induced by nC60/C60(Nd) and Rapamycin had completely different roles in cancer chemotherapy. Our results, for the first time, revealed a novel and more potent derivative of the C60 nanoparticle in enhancing the cytotoxicity of chemotherapeutic agents and reducing drug resistance through autophagy modulation, which may ultimately lead to novel therapeutic strategies in cancer therapy.

  1. C60(Nd) nanoparticles enhance chemotherapeutic susceptibility of cancer cells by modulation of autophagy

    Science.gov (United States)

    Wei, Pengfei; Zhang, Li; Lu, Yang; Man, Na; Wen, Longping

    2010-12-01

    Autophagy, an evolutionally conserved intracellular process degrading cytoplasmic proteins and organelles for recycling, has become one of the most remarkable strategies applied in cancer research. The fullerene C60 nanoparticle (nC60) has been shown to induce autophagy and sensitize chemotherapeutic killing of cancer cells, but the details still remain unknown. Here we show that a water-dispersed nanoparticle solution of derivatized fullerene C60, C60(Nd) nanoparticles (nC60(Nd)), has greater potential in inducing autophagy and sensitizing chemotherapeutic killing of both normal and drug-resistant cancer cells than nC60 does in an autophagy-dependent fashion. Additionally we further demonstrated that autophagy induced by nC60/C60(Nd) and Rapamycin had completely different roles in cancer chemotherapy. Our results, for the first time, revealed a novel and more potent derivative of the C60 nanoparticle in enhancing the cytotoxicity of chemotherapeutic agents and reducing drug resistance through autophagy modulation, which may ultimately lead to novel therapeutic strategies in cancer therapy.

  2. Solvent-free functionalization of fullerene C60 and pristine multi-walled carbon nanotubes with aromatic amines

    Science.gov (United States)

    Ramírez-Calera, Itzel J.; Meza-Laguna, Victor; Gromovoy, Taras Yu.; Chávez-Uribe, Ma. Isabel; Basiuk, Vladimir A.; Basiuk, Elena V.

    2015-02-01

    We employed a direct one-step solvent-free covalent functionalization of solid fullerene C60 and pristine multi-walled carbon nanotubes (MWCNTs) with aromatic amines 1-aminopyrene (AP), 2-aminofluorene (AF) and 1,5-diaminonaphthalene (DAN). The reactions were carried out under moderate vacuum, in a wide temperature range of 180-250 °C, during relatively short time of about 2 h. To confirm successful amine attachment, a large number of analytical techniques were used (depending on the nanomaterial functionalized) such as Fourier transform infrared, Raman, X-ray photoelectron, 13C cross-polarization magic angle spinning NMR spectroscopy, thermogravimetric analysis, laser-desorption ionization time-of-flight mass spectrometry, temperature-programmed desorption with mass spectrometric detection, as well as scanning and transmission electron microscopy. The nucleophilic addition of the aromatic amines to C60 molecule was studied theoretically by using density functional theory (PBE GGA functional with Grimme dispersion correction in conjunction with the DNP basis set). In the case of crystalline C60, the solvent-free technique has a limited applicability due to poor diffusion of vaporous aromatic amines into the bulk. Nevertheless, the approach proposed allows for a facile preparation of aromatic amine-functionalized pristine MWCNTs without contamination with other chemical reagents, detergents and solvents, which is especially important for a vast variety of nanotube applications spanning from nanoelectronics to nanomedicine.

  3. Synthesis, Structure, and Properties of the Fullerene C60 Salt of Crystal Violet, (CV(+) )(C60 (.-) )⋅0.5 C6 H4 Cl2 , which Contained Closely Packed Zigzagged C60 (.-) Chains.

    Science.gov (United States)

    Konarev, Dmitri V; Kuzmin, Alexey V; Khasanov, Salavat S; Ishikawa, Manabu; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N

    2016-06-01

    The reduction of fullerene C60 by zinc dust in the presence of crystal violet cations (CV(+) ) yielded a deep-blue solution, from which crystals of (CV(+) )(C60 (.-) )⋅0.5 C6 H4 Cl2 (1) were obtained by slow mixing with n-hexane. The salt contained isolated, closely packed zigzagged chains that were composed of C60 (.-) radical anions with a uniform interfullerene center-to-center distance of 9.98 Å. In spite of the close proximity of the fullerenes, they did not dimerize, owing to spatial separation by the phenyl substituents of CV(+) . The room-temperature conductivity of compound 1 was 3×10(-2)  S cm(-1) along the fullerene chains. The salt exhibited semiconducting behavior, with an activation energy of Ea =167 meV. Spins localized on C60 (.-) were antiferromagnetically coupled within the fullerene chains, with a Weiss temperature of -19 K without long-range magnetic ordering down to 1.9 K. PMID:27062654

  4. Phase transitions and photoinduced transformations at high pressure in the molecular donor-acceptor fullerene complex {Cd(dedtc)2}2 · C60

    Science.gov (United States)

    Meletov, K. P.; Konarev, D. V.; Tolstikova, A. O.

    2015-06-01

    The Raman spectra of crystals of C60 fullerene-cadmium diethyldithiocarbamate molecular donor-acceptor complexes {Cd(dedtc)2}2 · C60 were measured at pressures of up to 17 GPa, and the crystal lattice parameters of these complexes were determined at pressures of up to 6 GPa. An increase in pressure up to ˜2 GPa leads to changes in the Raman spectra, which are manifested by splitting of the intramolecular H g (1)- H g (8) phonon modes and by softening of the A g (2) mode of the C60 molecule. A further increase in pressure up to 17 GPa does not induce significant new changes to the Raman spectra, while a decrease is accompanied by the reverse transformation at a pressure of about 2 GPa. The pressure dependence of the lattice parameters also exhibits a reversible feature at 2 GPa related to a jumplike decrease in compressibility. All these data are indicative of a phase transition in the vicinity of 2 GPa related to the formation of covalent bonds between C60 molecules and, probably, the appearance of C120 dimers in fullerene layers. It was also found that, in the pressure interval from 2 to 6.3 GPa, the Raman spectra of complexes exhibit photoinduced transformations under prolonged exposure to laser radiation with a wavelength of λ = 532 nm and power density up to 5000 W/cm2. These changes are manifested by splitting and softening of the A g (2) mode and resemble analogous changes accompanying the photopolymerization of C60 fullerene. The intensity of new bands exhibits exponential growth with increasing exposure time. The photopolymer yield depends on both the laser radiation power and external pressure. The A g (2) mode splitting under irradiation can be related to the formation of photo-oligomers with various numbers of intermolecular covalent bonds per C60 molecule.

  5. Synthesis of a Crushed Fullerene C60H24 through Sixfold Palladium‐Catalyzed Arylation

    Science.gov (United States)

    Dorel, Ruth; de Mendoza, Paula; Calleja, Pilar; Pascual, Sergio; González‐Cantalapiedra, Esther; Cabello, Noemí

    2016-01-01

    The synthesis of a new C 3v‐symmetric crushed fullerene C60H24 (5) has been accomplished in three steps from truxene through sixfold palladium‐catalyzed intramolecular arylation of a syn‐trialkylated truxene precursor. Laser irradiation of 5 induces cyclodehydrogenation processes that result in the formation of C60, as detected by LDI‐MS.

  6. Effects of C60 nanoparticle exposure on earthworms (Lumbricus rubellus) and implications for population dynamics

    NARCIS (Netherlands)

    Ploeg, van der M.J.C.; Baveco, J.M.; Hout, van der A.; Rietjens, I.M.C.M.; Brink, van den N.W.

    2011-01-01

    Effects of C60 nanoparticles (nominal concentrations 0, 15.4 and 154 mg/kg soil) on mortality, growth and reproduction of Lumbricus rubellus earthworms were assessed. C60 exposure had a significant effect on cocoon production, juvenile growth rate and mortality. These endpoints were used to model ef

  7. Carboxylic Acid Fullerene (C60) Derivatives Attenuated Neuroinflammatory Responses by Modulating Mitochondrial Dynamics

    Science.gov (United States)

    Ye, Shefang; Zhou, Tong; Cheng, Keman; Chen, Mingliang; Wang, Yange; Jiang, Yuanqin; Yang, Peiyan

    2015-05-01

    Fullerene (C60) derivatives, a unique class of compounds with potent antioxidant properties, have been reported to exert a wide variety of biological activities including neuroprotective properties. Mitochondrial dynamics are an important constituent of cellular quality control and function, and an imbalance of the dynamics eventually leads to mitochondria disruption and cell dysfunctions. This study aimed to assess the effects of carboxylic acid C60 derivatives (C60-COOH) on mitochondrial dynamics and elucidate its associated mechanisms in lipopolysaccharide (LPS)-stimulated BV-2 microglial cell model. Using a cell-based functional screening system labeled with DsRed2-mito in BV-2 cells, we showed that LPS stimulation led to excessive mitochondrial fission, increased mitochondrial localization of dynamin-related protein 1 (Drp1), both of which were markedly suppressed by C60-COOH pretreatment. LPS-induced mitochondria reactive oxygen species (ROS) generation and collapse of mitochondrial membrane potential (Δ Ψm) were also significantly inhibited by C60-COOH. Moreover, we also found that C60-COOH pretreatment resulted in the attenuation of LPS-mediated activation of nuclear factor (NF)-κB and mitogen-activated protein kinase (MAPK) signaling, as well as the production of pro-inflammatory mediators. Taken together, these findings demonstrated that carboxylic acid C60 derivatives may exert neuroprotective effects through regulating mitochondrial dynamics and functions in microglial cells, thus providing novel insights into the mechanisms of the neuroprotective properties of carboxylic acid C60 derivatives.

  8. Growth of large, defect-free pure C60 single crystals

    Science.gov (United States)

    Meng, R. L.; Ramirez, D.; Jiang, X.; Chow, P. C.; Diaz, C.; Matsuishi, K.; Moss, S. C.; Hor, P. H.; Chu, C. W.

    1991-01-01

    Millimeter-sized single crystals of C60 were grown by sublimation of C60 powder in a vacuum for 6-24 h. The crystals had excellent facets, were free of C70 or solvent, and showed face-centered cubic symmetry with a very small mosaic spread down to 0.01 deg.

  9. Processing of C60 thin films by Matrix-Assisted Pulsed Laser Evaporation (MAPLE)

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster, Søren

    2011-01-01

    Thin films of fullerenes (C60) were deposited onto silicon using matrix-assisted pulsed laser evaporation (MAPLE). The deposition was carried out from a frozen homogeneous dilute solution of C60 in anisole (0.67 wt%), and over a broad range of laser fluences, from 0.15 J/cm2 up to 3.9 J/cm2. MAPL...

  10. Anion-Dependent Aggregate Formation and Charge Behavior of Colloidal Fullerenes (n-C60)

    Science.gov (United States)

    The fate and transport of colloidal fullerenes (n-C60) in the environment is likely to be guided by electrokinetic and aggregation behavior. In natural water bodies inorganic ions exert significant effects in determining the size and charge of n-C60 nanoparticles. Although the ef...

  11. Complex of C60 Fullerene with Doxorubicin as a Promising Agent in Antitumor Therapy

    Science.gov (United States)

    Prylutska, Svitlana V.; Skivka, Larysa M.; Didenko, Gennadiy V.; Prylutskyy, Yuriy I.; Evstigneev, Maxim P.; Potebnya, Grygoriy P.; Panchuk, Rostyslav R.; Stoika, Rostyslav S.; Ritter, Uwe; Scharff, Peter

    2015-12-01

    The main aim of this work was to evaluate the effect of doxorubicin in complex with C60 fullerene (C60 + Dox) on the growth and metastasis of Lewis lung carcinoma in mice and to perform a primary screening of the potential mechanisms of C60 + Dox complex action. We found that volume of tumor from mice treated with the C60 + Dox complex was 1.4 times less than that in control untreated animals. The number of metastatic foci in lungs of animals treated with C60 + Dox complex was two times less than that in control untreated animals. Western blot analysis of tumor lysates revealed a significant decrease in the level of heat-shock protein 70 in animals treated with C60 + Dox complex. Moreover, the treatment of tumor-bearing mice was accompanied by the increase of cytotoxic activity of immune cells. Thus, the potential mechanisms of antitumor effect of C60 + Dox complex include both its direct action on tumor cells by inducing cell death and increasing of stress sensitivity and an immunomodulating effect. The obtained results provide a scientific basis for further application of C60 + Dox nanocomplexes as treatment agents in cancer chemotherapy.

  12. TIGHT-BINDING MOLECULAR DYNAMICS STUDY OF C60-GRAPHITE COLLISIONS

    Institute of Scientific and Technical Information of China (English)

    Fang Yun-tuan; Luo Cheng-lin

    2000-01-01

    We report the tight-binding molecular dynamics simulations of C60 impacting on a graphite (0001) surface with different incident energy. The simulations provide detailed characterizations of the microscopic processes occurring during the collisions and show insight into the deposition mechanisms of C60 on semiconductor substrate.

  13. Structure and properties of Li@C60-PF6 endofullerene complex

    Science.gov (United States)

    Srivastava, Ambrish Kumar; Kumar, Abhishek; Misra, Neeraj

    2016-10-01

    Li@C60 is a prototype endofullerene, which has been widely studied. Employing density functional theory we study the interaction of Li@C60 with PF6 superhalogen, which leads to the formation of Li@C60-PF6 endofullerene complex. The spectral properties such as infrared and UV-visible spectra have been calculated, which agree well with corresponding experimental data. The vibrational assignments and electronic transitions in the complex have been explored. We have noticed that this complex is stabilized by charge transfer from Li@C60 to PF6, which results in its large dipole moment (20 Debye), high mean polarizability (494 a.u.) and significant mean hyperpolarizability (1500 a.u.). We, therefore, believe that Li@C60-PF6 endofullerene complex might attract further attention for their possible electrooptical applications due to its enhanced nonlinear optical properties.

  14. Interaction of Human Serum Album and C60 Aggregates in Solution

    Directory of Open Access Journals (Sweden)

    Hailin Wang

    2011-08-01

    Full Text Available An important property of C60 in aquatic ecotoxicology is that it can form stable aggregates with nanoscale dimensions, namely nC60. Aggregation allows fullerenes to remain suspended for a long time, and the reactivity of individual C60 is substantially altered in this aggregate form. Herein, we investigated the interaction of nC60 and human serum album (HSA using the methods of fluorescence, fluorescence dynamics, circular dichroism (CD, and site marker competitive experiments. We proposed a binding model consistent with the available experimental results for the interactions of nC60 with HSA. During the interaction process, the structure and conformation of HSA were affected, leading to functional changes of drug binding sites of HSA.

  15. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

    Directory of Open Access Journals (Sweden)

    Shigeru Nagase

    2008-09-01

    Full Text Available Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

  16. Heterostructures based on graphene and MoS2 layers decorated by C60 fullerenes

    Science.gov (United States)

    Chernozatonskii, Leonid A.; Kvashnin, Alexander G.; Sorokin, Pavel B.

    2016-09-01

    Here we present a comprehensive investigation of various novel composite structures based on graphene (G) and molybdenum disulphide (MoS2) monolayers decorated by C60 fullerenes, which can be successfully applied in photovoltaics as a solar cell unit. Theoretical studies of the atomic structure, stability and electronic properties of the proposed G/C60, MoS2/C60 and G/MoS2/C60/G nanostructures were carried out. We show that making the G/MoS2/C60/G heterostructure from the 2D films considered here will lead to the appearance of particular properties suitable for application in photovoltaics due to the broad energetic region of high electronic density of states.

  17. Targeted adsorption of molecules in the colon with the novel adsorbent-based medicinal product, DAV132: A proof of concept study in healthy subjects.

    Science.gov (United States)

    de Gunzburg, Jean; Ducher, Annie; Modess, Christiane; Wegner, Danilo; Oswald, Stefan; Dressman, Jennifer; Augustin, Violaine; Feger, Céline; Andremont, Antoine; Weitschies, Werner; Siegmund, Werner

    2015-01-01

    During antibiotic treatments, active residuals reaching the colon profoundly affect the bacterial flora resulting in the emergence of resistance. To prevent these effects, we developed an enteric-coated formulated activated-charcoal based product, DAV132, meant to deliver its adsorbent to the ileum and neutralize antibiotic residues in the proximal colon. In a randomized, control, crossover study, the plasma pharmacokinetics of the probe drugs amoxicillin (500 mg) absorbed in the proximal intestine, and sulfapyridine (25 mg) metabolized from sulfasalazine in the cecum and rapidly absorbed, were compared after a single administration in 18 healthy subjects who had received DAV132, uncoated formulated activated charcoal (FAC) or water 16 and 8 hours before, concomitantly with the probe drugs, and 8 hours thereafter. The AUC0-96 h of amoxicillin was reduced by more than 70% when it was taken with FAC, but bioequivalent when it was taken with water or DAV132. By contrast, the AUC0-96 h of sulfapyridine was reduced by more than 90% when administered with either FAC or DAV132 in comparison with water. The results show that DAV132 can selectively adsorb drug compounds in the proximal colon, without interfering with drug absorption in the proximal small intestine, thereby constituting a proof of concept that DAV132 actually functions in humans.

  18. Scanning tunneling microscopy theory for an adsorbate: Application to adenine adsorbed on a graphite surface

    OpenAIRE

    Ou-Yang, Hui; Marcus, R. A.; Källebring, Bruno

    1994-01-01

    An expression is obtained for the current in scanning tunneling microscopy (STM) for a single adsorbate molecule. For this purpose the ``Newns–Anderson'' treatment (a ``discrete state in a continuum'' treatment) is used to obtain wave functions and other properties of the adsorbate/substrate system. The current is expressed in terms of the adsorbate–tip matrix elements, and an effective local density of states of the adsorbate/substrate system, at the adsorbate. As an example, the treatment i...

  19. Coherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60

    CERN Document Server

    Magrakvelidze, Maia; Javani, Mohammad H; Madjet, Mohamed E; Manson, Steven T; Chakraborty, Himadri S

    2015-01-01

    For the asymmetric spherical dimer of an endohedrally confined atom and a host fullerene, an innershell vacancy of either system can decay through the continuum of an outer electron hybridized between the systems. Such decays, viewed as coherent superpositions of the single-center Auger and two-center inter-Coulombic (ICD) amplitudes, are found to govern leading decay mechanisms in noble-gas endofullerenes, and are likely omnipresent in this class of nanomolecules. A comparison between resulting autoionizing resonances calculated in the photoionization of Ar@C60 and Kr@C60 exhibits details of the underlying processes.

  20. Physicochemical insights in supramolecular interaction of fullerenes C60 and C70 with a monoporphyrin in presence of silver nanoparticles

    Science.gov (United States)

    Mitra, Ratul; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2012-04-01

    The present article reports for the first time on supramolecular interaction between fullerenes (C60 and C70) and a designed monoporphyrin in solution, e.g., 5,10,15,20-tetrakis(4-methoxyphenyl)-21H,23H-porphine (1), in absence and presence of silver nanoparticles (AgNp) having varying diameter of range between 3 and 7 nm. Ground state electronic interaction between fullerenes and 1 has been evidenced from the observation of decrease in the intensity of the Soret absorption band of 1 after complexation with C60 and C70 in toluene. However, in presence of AgNp, extent of decrease in the intensity of Soret absorption band of 1 has been reduced following its complexation with fullerenes. Steady state fluorescence measurements establish quenching of fluorescence of 1 by fullerenes and the most interesting aspect of the present work is that quenching efficiencies of C60 and C70 are found to be less in presence of AgNp. Steady state fluorescence measurement reveals reduction in the binding constant (K) value for both C60-1 (K-1=2355 dm mol) and C70-1 complex (K-1=11,980 dm mol) in presence of AgNp (K-1=340   and   K-1=7380 dm mol). The new physical insight of the present studies is that 1 acts as excellent discriminator molecule for C70 in presence of AgNp as selectivity in binding is estimated to be ˜21.7 in presence of AgNp compared to the situation when fullerene-1 mixture does not contain any AgNp (i.e., selectivity in binding = ˜5.0) in solution. Time-resolved fluorescence studies establish the role of static quenching mechanism behind fluorescence decay of 1 by fullerenes in absence and presence of AgNp. Magnitude of rate constant for charge separation and quantum yield of charge separation indicates that C70-1 complex exhibits highest value of such parameters in absence of AgNp compared to the situation when AgNp particles are present in the composite mixture of C70 and 1. Dynamic light scattering (DLS) measurement reveals while particle size of AgNp is

  1. Electron elastic scattering off polarizable $A$@C$_{60}$: The complete study within a particular theory

    CERN Document Server

    Dolmatov, V K; Chernysheva, L V

    2016-01-01

    A deeper insight into electron elastic scattering off endohedral fullerenes $A$@C$_{60}$ is provided. The study accounts for polarization of both the encapsulated atom $A$ and C$_{60}$ cage by an incident electron. It is carried out in the framework of the combination of both a model and the first-principle approximations. A core principle of the model is that the C$_{60}$ cage itself is presented by an attractive spherical potential of a certain inner radius, thickness, and depth. The main idea of the first-principle approximation is that the polarization of $A$@C$_{60}$ by an incident electron is accounted with the help of the Dyson equation for the self-energy part of the Green's function of an incident electron. Calculations are performed for, and comparison is made between the individual cases: (a) when $A$@C$_{60}$ is regarded as a static system, (b) when C$_{60}$ is a static cage, but the encapsulated atom is polarizable, (c) when both C$_{60}$ and $A$ are polarized simultaneously but independently of ...

  2. Inhibition of DNA restrictive endonucleases and Taq DNA polymerase by trimalonic acid C60

    Institute of Scientific and Technical Information of China (English)

    YANG XinLin; CHEN Zhe; MENG XianMei; LI Bo; TAN Xin

    2007-01-01

    Activities of trimalonic acid fullerene (TMA C60) on DNA restrictive enzymatic reaction were investigated by using two restrictive endonucleases Hind III and EcoR I and plasmid pEGFP-N1 with single restrictive site for both enzymes. Meanwhile,TMA C60 was also tested to clarify its effects on polymerase chain reaction (PCR) with the catalyst of Taq DNA polymerase and the template of plasmid pEGFP-N1. The products from restrictive reactions or PCR were detected by agarose gel electrophoresis. It was found that the product amounts from restrictive reactions or PCR decreased significantly with addition of TMA C60. The inhibition by TMA C60 was dose-dependent and IC50 values for reactions of Hind III,EcoR I and PCR were 16.3,6.0 and 6.0 μmol/L,respectively. Addition of two scavengers of reactive oxygen species (ROS),L-ascorbic acid-2-phosphate ester magnesium and sodium azide at the concentrations of 2―10 mmol/L did not antagonize the activities of TMA C60 against PCR and two restrictive reactions. However,increase of Taq DNA polymerase amounts in PCR system antagonized the activities of TMA C60. These data implied that TMA C60 was able to inhibit the activities of the three above-mentioned enzymes involved in DNA metabolism,and that this inhibition probably did not correlate to ROS.

  3. Polyamide 12/ fullerene C60 composites: Investigation on their mechanical and dielectric properties

    Science.gov (United States)

    Zuev, Vjacheslav V.

    2014-05-01

    The effect of fullerene C60 on mechanical properties of polymer nanocomposites based on PA12 was investigated. The nanocomposites were prepared by in situ polymerization. The Young's modulus and tensile strength of the polymer nanocomposites are improved by about 20% with loading of 0.02-0.08 wt.% the fullerene C60. Dielectric spectroscopy was used to investigate the influence of nanoparticles on the relaxation processes in polymer matrix. The segmental relaxation processes become faster with the fullerene C60 addition, an effect associated with a decrease of the glass transition temperature. In contrast, the secondary or γ relaxation process of PA12/ fullerene C60 nanocomposites was observed to slow down with addition of fullerene C60. These observations indicate that fullerene C60 as filler has an effect opposite to antiplasticizing that slow down the secondary relaxation (stiffening the material) in the glass state, while at the same time reducing the alpha relaxation time associated with cooperative segmental motions. It behaviour can be connected with inclusion complex formation between PA12 and fullerene C60.

  4. Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

    KAUST Repository

    Yi, Yuanping

    2009-11-04

    The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C60 heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation and charge recombination have been evaluated for several geometrical configurations of the pentacene/C60 complex, which are relevant to bilayer and bulk heterojunctions. The results suggest that, irrespective of the actual pentacene-fullerene orientation, both pentacene-based and C60-based excitons are able to dissociate efficiently. Also, in the case of parallel configurations of the molecules at the pentacene/C60 interface, the decay of the lowest charge-transfer state to the ground state is calculated to be very fast; as a result, it can compete with the dissociation process into mobile charge carriers. Since parallel configurations are expected to be found more frequently in bulk heterojunctions than in bilayer heterojunctions, the performance of pentacene/C60 bulk-heterojunction solar cells is likely to be more affected by charge recombination than that of bilayer devices. © 2009 American Chemical Society.

  5. Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionization

    CERN Document Server

    Choi, Jinwoo; Anstine, Dylan M; Madjet, Mohamed El-Amine; Chakraborty, Himadri S

    2016-01-01

    We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization [Phys. Rev. B 13, 4274 (1976)] with an explicit correction for the electron self-interaction (SIC) and (ii) a gradient-dependent augmentation of (i) by using the van Leeuwen and Baerends model potential [Phys. Rev. A 49, 2421 (1994)], in lieu of SIC, to implicitly restore electrons' asymptotic properties. Ground state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of a xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an abinitio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C_60 and C_240 uncover the effect of molecular size on the ...

  6. Removal of aqueous nC60 fullerene from water by low pressure membrane filtration.

    Science.gov (United States)

    Floris, R; Nijmeijer, K; Cornelissen, E R

    2016-03-15

    The potential environmental and health risks of engineered nanoparticles such as buckminsterfullerene C60 in water require their removal during the production of drinking water. We present a study focusing on (i) the removal mechanism and (ii) the elucidation of the role of the membrane pore size during removal of nC60 fullerene nanoparticle suspensions in dead-end microfiltration and ultrafiltration mimicking separation in real industrial water treatment plants. Membranes were selected with pore sizes ranging from 18 nm to 500 nm to determine the significance of the nC60 to membrane pore size ratio and the adsorption affinity between nC60 and membrane material during filtration. Experiments were carried out with a dead-end bench-scale system operated at constant flux conditions including a hydraulic backwash cleaning procedure. nC60 nanoparticles can be efficiently removed by low pressure membrane technology with smaller and, unexpectedly, also by mostly similar or larger pores than the particle size, although the nC60 filtration behaviour appeared to be different. The nC60 size to membrane pore size ratio and the ratio of the cake-layer deposition resistance to the clean membrane resistance, both play an important role on the nC60 filtration behaviour and on the efficiency of the backwash procedure recovering the initial membrane filtration conditions. These results become specifically significant in the context of drinking water production, for which they provide relevant information for an accurate selection between membrane processes and operational parameters for the removal of nC60 in the drinking water treatment.

  7. PVP formulated Fullerene (C60) increases Rho-kinase dependent Vascular Tissue Contractility in Pregnant Sprague Dawley Rats

    OpenAIRE

    Vidanapathirana, Achini K.; Thompson, Leslie C.; Mann, Erin E.; Odom, Jillian T.; Holland, Nathan A.; Sumner, Susan J.; Han, Li; Lewin, Anita H.; Fennell, Timothy R.; Brown, Jared M.; Wingard, Christopher J.

    2014-01-01

    Pregnancy is a unique physiological state, in which C60 fullerene is reported to be distributed in both maternal and fetal tissues. Tissue distribution of C60 differs between pregnant and non-pregnant states, presumably due to functional changes in vasculature during pregnancy. We hypothesized that, polyvinylpyrorrolidone (PVP) formulated C60 (C60/PVP) increases vascular tissue contractility during pregnancy by increasing Rho-kinase activity. C60/PVP was administered intravenously to pregnant...

  8. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60 junction

    DEFF Research Database (Denmark)

    Ulstrup, Søren; Frederiksen, Thomas; Brandbyge, Mads

    2012-01-01

    We investigate chemical bond formation and conductance in a molecular C60 junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the point of contact formation we identify a remarkably strong...... coupling between the C60 motion and the molecular electronic structure. This is only seen for positive sample bias, although the conductance itself is not strongly polarity dependent. The nonequilibrium effect is traced back to a sudden shift in the position of the voltage drop with a small C60...

  9. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C-60 junction

    DEFF Research Database (Denmark)

    Ulstrup, Soren; Frederiksen, Thomas; Brandbyge, Mads

    2012-01-01

    We investigate chemical bond formation and conductance in a molecular C-60 junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the point of contact formation we identify a remarkably strong...... coupling between the C-60 motion and the molecular electronic structure. This is only seen for positive sample bias, although the conductance itself is not strongly polarity dependent. The nonequilibrium effect is traced back to a sudden shift in the position of the voltage drop with a small C-60...

  10. Photoelectric Properties of Soluble ZnPc-Epoxy Derivative Doped with C60

    Institute of Scientific and Technical Information of China (English)

    Jingwei CHEN; Yue SHEN; Jiancheng ZHANG; Feng GU; Jinzhuan ZHU; Yiben XIA

    2006-01-01

    A kind of soluble phthalocyanine derivative (ZnPc-epoxy derivative) was synthesized, and the influence of C60 on the photoelectric properties of the derivative was studied. The results of ultraviolet-visible (UV-Vis)spectra show that the absorption of the complex is larger than that of the ZnPc-epoxy derivative at B belt.But compared with the derivative, the absorption of the complex decreased at Q belt. The fluorescence spectra show that C60 takes role as annihilation in ZnPc-epoxy derivative. Photo-current tests show that the ZnPc-epoxy derivative-C60 film exhibits increasing photoconductive property.

  11. Relationship between indium tin oxide surface treatment and hole injection in C60 modified devices

    Science.gov (United States)

    Kim, Sung Hyun; Jang, Jyongsik; Lee, Jun Yeob

    2006-12-01

    The effect of indium tin oxide (ITO) surface treatment on hole injection in organic light-emitting diode with C60 as a buffer layer on ITO was studied. Double surface dipole layer was induced on oxygen plasma treated ITO surface, while no dipole formation was observed on ITO without surface treatment. Interfacial energy barrier between ITO and hole transport layer was reduced by 0.4eV by C60 modification on oxygen plasma treated ITO surface, while there was no change of interfacial energy barrier by C60 on ITO without surface treatment.

  12. Antiferromagnetic resonance in the Mott insulator fcc-Cs3C60.

    Science.gov (United States)

    Suzuki, Yuta; Shibasaki, Seiji; Kubozono, Yoshihiro; Kambe, Takashi

    2013-09-11

    The magnetic ground state of the fcc phase of the Mott insulator Cs3C60 was studied using a low-temperature electron spin resonance technique, and antiferromagnetic resonance (AFMR) below 1.57 K was directly observed at ambient pressure. The AFMR modes for the fcc phase of Cs3C60 were investigated using a conventional two-sublattice model with uniaxial anisotropy, and the spin-flop field was determined to be 4.7 kOe at 1.57 K. The static magnetic exchange interactions and anisotropy field for fcc-Cs3C60 were also estimated.

  13. Heterogeneous catalytic processes on cobalt, molybdenum and cobalt-molybdenum catalysts studied by temperature-programmed desorption and temperature-programmed reaction. 27 H-D exchange between adsorbed hydrogen and various coadsorbed molecules on the surface of Co-Mo catalysts

    International Nuclear Information System (INIS)

    The H-D-exchange between hydrogen adsorbed on the surface of reduced catalyst Co-Mo/Al2O3 and molecules of coadsorbates: D2O, benzene C6D6, cyclohexane C6D12 and propanethiol C3H7SH, has been studied under conditions of temperature-programmed reaction. It has been discovered that al the forms of hydrogen adsorbed on the catalyst take part in H-D-exchange. Spillover hydrogen adsorbed on a substrate features a high degree of Y-D-exchange with the coadsorbates mentioned. 2 refs., 6 figs

  14. NEXAF/XPS study of organic molecules adsorbed on rutile TiO2(110) and Al2O3/ Ni3Al(111) substrates

    OpenAIRE

    Naboka, Michael

    2014-01-01

    The spectroscopic studies of metal oxide surface interaction with different organic molecules have been performed for the needs of organic electronics, heterogeneous catalysis and surface chemistry. Three different systems: terephthalic acid (TPA) on rutile TiO2(110), azobenzene on rutile-TiO2(110), and tetracene on Al2O3/Ni3Al (111) were investigated.

  15. Si(111)-7×7表面上C60多层膜的生长及其纳米摩擦学性质%Growth and Nanotribological Properties of C60 Multilayer Films on Si(111 )-7×7 Surface

    Institute of Scientific and Technical Information of China (English)

    杜晓清; 李慧琴; 朱齐荣; 邹志强; 梁齐

    2011-01-01

    在超高真空(UHV)条件下,用分子束外延(MBE)方法,通过对生长过程中蒸发速率和衬底温度等参数的控制,可以避免C60分子在Si(111)-7×7重构表面多层生长时团聚岛的形成,得到了逐层生长的C60多层膜.同时利用超高真空扫描隧道显微镜(UHV-STM)对这种多层膜结构进行了观察并对这种现象产生的机理做了分析,测定了不同层数C60薄膜的黏附力和摩擦力曲线,发现分子层数对薄膜的摩擦性质有显著影响,随着沉积层数的增加,样品的摩擦力明显降低,摩擦系数也有降低的趋势.由于分子层数的增加导致C60分子转动程度增强,本文得出结论,摩擦力的降低是由C60分子的转动引起的,C60分子在这里充当了“纳米滚动轴承”,即C60分子的转动为微观结构提供了能量耗散通道.%C60 layer by layer films without clusters were obtained on Si(111)-7X7 reconstructed surface by controlling parameters such as the evaporation speed and the temperature of substrate during the growth process. The experiments were carried out under ultra-high vacuum (UHV) using molecular beam epitaxy (MBE). These films were observed by ultra-high vacuum scanning tunneling microscopy (UHV-STM) and the mechanism of this phenomenon was analyzed. The adhesion and frictional force curves of these C60 films with different layers were measured. Their frictional properties were found to be affected by the number of layers. The frictional force decreased obviously with the increase in layers and the frictional coefficient also showed a downward tendency. Our simulation showed that adhesion was not the main effect that led to a decrease in the frictional force. Since the increase of layers leads to a higher level of rotation for C60 molecules, we conclude that the decrease in the frictional force is caused by the rotation of the Ceo molecules. C60 molecule acts as "nano rolling bearing" here. That is, the rotation of the C60 molecules provides

  16. Decoration of C60 nanorods with nickel and their magnetic properties

    Institute of Scientific and Technical Information of China (English)

    CHEN Ao; LIU BingBing; HOU YuanYuan; WEN GeHui; LIU DeDi; LU ShuangChen; LI ZePeng; LI XiangLin; ZOU YongGang; ZOU Bo; LI DongMei; CUI Tian; ZOU GuangTian

    2009-01-01

    We studied the coating of C60 nanorods with nickel by electroless plating method and investigated their magnetic properties. The morphology and structure of the nickel layer coated on C60 nanorods were characterized by transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD) and Raman spectroscopy. The coated nickel is in the form of nano-sized crystals and becomes a continuous layer as reaction time increases. The hysteresis loop shows a super paramagnetic characteristic similar to that of nanometer-sized nickel particle. These results suggest that the average size of nickel particles on C60 rods is below 10 nm. Our study has shown that electroless plating is an efficient and simple method for coating C60 nanorods with nickel.

  17. Evaluation of C60 secondary ion mass spectrometry for the chemical analysis and imaging of fingerprints.

    Science.gov (United States)

    Sisco, Edward; Demoranville, Leonard T; Gillen, Greg

    2013-09-10

    The feasibility of using C60(+) cluster primary ion bombardment secondary ion mass spectrometry (C60(+) SIMS) for the analysis of the chemical composition of fingerprints is evaluated. It was found that C60(+) SIMS could be used to detect and image the spatial localization of a number of sebaceous and eccrine components in fingerprints. These analyses were also found to not be hindered by the use of common latent print powder development techniques. Finally, the ability to monitor the depth distribution of fingerprint constituents was found to be possible - a capability which has not been shown using other chemical imaging techniques. This paper illustrates a number of strengths and potential weaknesses of C60(+) SIMS as an additional or complimentary technique for the chemical analysis of fingerprints.

  18. Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry.

    Science.gov (United States)

    Kim, Jeong Yun; Grossman, Jeffrey C

    2016-07-13

    Crystalline C60 is an appealing candidate material for thermoelectric (TE) applications due to its extremely low thermal conductivity and potentially high electrical conductivity with metal atom intercalation. We investigate the TE properties of crystalline C60 intercalated with alkali and alkaline earth metals using both classical and quantum mechanical calculations. For the electronic structure, our results show that variation of intercalated metal atoms has a large impact on energy dispersions, which leads to broad tunability of the power factor. For the thermal transport, we show that dopants introduce strong phonon scattering into crystalline C60, leading to considerably lower thermal conductivity. Taking both into account, our calculations suggest that appropriate choice of metal atom intercalation in crystalline C60 could yield figures of merit near 1 at room temperature.

  19. FABRICATION AND AFM/FFM STUDIES OF C60-CONTAINING POLYELECTROLYTE SELF-ASSEMBLED FILMS

    Institute of Scientific and Technical Information of China (English)

    Lan Huang; Xiao-rong Hou; Yuan-kang He; Xiao-liang Zheng; Fang Wei; Xin-sheng Zhao; Wei-xiao Cao

    2002-01-01

    An initial investigation on the roughness and frictional properties of the self-assembled thin films from polyelectrolytes is presented. Star-shaped C60-poly(styrene-maleic anhydride) was successful prepared. The multilayer thin films have been fabricated on mica with diazoresin as the cationic polyelectrolyte and hydrolyzed star-shaped C60-poly(styrene-maleic anhydride) as the anionic polyelectrolyte via self-assembly technique. The crosslinking structure of the films is formed from the conversion of ionic bond to covalent bond after UV irradiation. AFM/FFM investigations provide insights into the roughness and frictional properties on a microscale. The roughness depends strongly on the number of film layers in the case of C60-containing films. The frictional forces of the films exhibited a well behaved non-linear relationship in response to the change of applied load. It supports the prediction of enhanced load-bearing property of C60-containing thin films.

  20. Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry.

    Science.gov (United States)

    Kim, Jeong Yun; Grossman, Jeffrey C

    2016-07-13

    Crystalline C60 is an appealing candidate material for thermoelectric (TE) applications due to its extremely low thermal conductivity and potentially high electrical conductivity with metal atom intercalation. We investigate the TE properties of crystalline C60 intercalated with alkali and alkaline earth metals using both classical and quantum mechanical calculations. For the electronic structure, our results show that variation of intercalated metal atoms has a large impact on energy dispersions, which leads to broad tunability of the power factor. For the thermal transport, we show that dopants introduce strong phonon scattering into crystalline C60, leading to considerably lower thermal conductivity. Taking both into account, our calculations suggest that appropriate choice of metal atom intercalation in crystalline C60 could yield figures of merit near 1 at room temperature. PMID:27322341

  1. Electron propagator calculations on the ground and excited states of C60(-).

    Science.gov (United States)

    Zakrzewski, V G; Dolgounitcheva, O; Ortiz, J V

    2014-09-01

    Electron propagator calculations in two approximations—the third-order algebraic, diagrammatic construction and the outer valence Green’s function (OVGF)—have been performed on the vertical electron affinities of C60 and the vertical electron detachment energies of several states of C60(–) with a variety of basis sets. These calculations predict bound (2)T1u and (2)T1g anions, but fail to produce (2)T2u or (2)Hg anionic states that are more stable than ground-state C60. The electron affinity for the (2)Ag state is close to zero, but no definitive result on its sign has been obtained. This state may be a resonance or marginally bound anion. The OVGF prediction for the vertical electron detachment energy of (2)T1u C60(–), 2.63 eV, is in excellent agreement with recent anion photoelectron spectra. PMID:24813804

  2. Influence of CO molecular impurity on the structural and thermodynamic properties of fullerite C60, in a broad range of sorption temperatures

    Science.gov (United States)

    Meleshko, V. V.; Legchenkova, I. V.; Stetsenko, Y. E.; Prokhvatilov, A. I.

    2016-02-01

    An x-ray diffraction study of how sorption of CO gas at a pressure of 30 atm in the temperature range of 150-600 °C influences the structural characteristics of polycrystalline and single crystal fullerite C60. The sorption kinetics are studied by constructing a dependence of the lattice parameter on the time it takes for fullerite to be saturated by CO molecules. At temperatures Tsorb > 300 °C there is an observed dissociation of carbon monoxide, accompanied by the precipitation of carbon powder and the chemical interaction of atomic oxygen with C60 and CO molecules, and possibly with the carbon condensate. These processes have a strong influence on the structural characteristics of fullerite, thus creating, in part, a nonmonotonic dependence of the parameter and lattice matrix volume on the impurity saturation temperature. The concentrations of solid solutions C60(CO)x poly- and single crystal samples are determined in the physisorption range for two modes (150 and 250 °C). It is found that the CO impurity has a linear effect on the lattice parameter and the temperature of the orientational transition of fullerite C60.

  3. Detailed low-energy electron diffraction analysis of the (4×4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction

    Science.gov (United States)

    Xu, Geng; Shi, Xing-Qiang; Zhang, R. Q.; Pai, Woei Wu; Jeng, H. T.; Van Hove, M. A.

    2012-08-01

    A detailed and exhaustive structural analysis by low-energy electron diffraction (LEED) is reported for the C60-induced reconstruction of Cu(111), in the system Cu(111) + (4 × 4)-C60. A wide LEED energy range allows enhanced sensitivity to the crucial C60-metal interface that is buried below the 7-Å-thick molecular layer. The analysis clearly favors a seven-Cu-atom vacancy model (with Pendry R-factor Rp = 0.376) over a one-Cu-atom vacancy model (Rp = 0.608) and over nonreconstructed models (Rp = 0.671 for atop site and Rp = 0.536 for hcp site). The seven-Cu-atom vacancy forms a (4 × 4) lattice of bowl-like holes. In each hole, a C60 molecule can nestle by forming strong bonds (shorter than 2.30 Å) between 15 C atoms of the molecule and 12 Cu atoms of the outermost and second Cu layers.

  4. Self-Cleaning Photocatalytic Polyurethane Coatings Containing Modified C60 Fullerene Additives

    OpenAIRE

    Jeffrey G. Lundin; Spencer L. Giles; Robert F. Cozzens; James H. Wynne

    2014-01-01

    Surfaces are often coated with paint for improved aesthetics and protection; however, additional functionalities that impart continuous self-decontaminating and self-cleaning properties would be extremely advantageous. In this report, photochemical additives based on C60 fullerene were incorporated into polyurethane coatings to investigate their coating compatibility and ability to impart chemical decontaminating capability to the coating surface. C60 exhibits unique photophysical properties,...

  5. The C60(FeCp22-Based Cell Proliferation Accelerator

    Directory of Open Access Journals (Sweden)

    Andrei Soldatov

    2013-01-01

    Full Text Available We studied structural and magnetic proprieties of the fulleride C60(FeCp22. The influence of fulleride particles on the cell proliferative activity was also investigated. We found that the proliferative activity of the RINmF5 cells increases (53% versus control in presence of the C60(FeCp22 nanosized particles. Moreover, it was registered that the cell culture became multilayered and secreted basophile matrix.

  6. Anion-Dependent Aggregate Formation and Charge Behavior of Colloidal Fullerenes (n-C60)

    Science.gov (United States)

    Mukherjee, B.; Weaver, J. W.

    2009-12-01

    The fate and transport of colloidal fullerenes (n-C60) in the environment are likely to be guided by their electrokinetic and aggregation behavior. In natural water bodies inorganic ions exert significant effects in determining the size and charge of dispersed n-C60. Although the effects of cations on the behavior of n-C60 have been studied extensively; studies on the effect of anions are relatively few and thus were the focus of our investigation. The effects of anions (e.g., Cl- , SO42-) on average aggregate size (DH) and zeta potential (ZP) of n-C60 were found to be absent in presence of monovalent cations (e.g., Na+) over the tested range of pH (3-to-12) and ionic strength (0-to-20 mM). Similar observations were noted in the presence of multivalent cations (e.g., Mg2+) near acidic and neutral pH conditions. However, under alkaline conditions (pH~10) a strong anion-dependent reversal of surface charge was noted. The ZP of n-C60 changed from -65 mV, when dispersed in DI water, to +4 mV and +40 mV in the presence of SO42- and Cl-, respectively in a 10mM salt concentration (i.e., MgCl2 and MgSO4). The corresponding DH of the dispersed n-C60 changed simultaneously from 115 nm, in DI water, to 1450 nm and 225 nm for the MgSO4 and MgCl2 electrolytes. These findings provide a better understanding of interfacial interaction characteristics of n-C60 NPs, and may lead to remediation strategies for n-C60 NPs in the environment.

  7. Coulomb interaction effects on nonlinear optical response in C60, C70, and higher fullerenes

    OpenAIRE

    Harigaya, Kikuo

    1998-01-01

    Nonlinear optical properties in the fullerene C$_{60}$ and the extracted higher fullerenes -- C$_{70}$, C$_{76}$, C$_{78}$, and C$_{84}$ -- are theoretically investigated by using the exciton formalism and the sum-over-states method. We find that off-resonant third order susceptibilities of higher fullerenes are a few times larger than those of C$_{60}$. The magnitude of nonlinearity increases as the optical gap decreases in higher fullerenes. The nonlinearity is nearly proportional to the fo...

  8. Ionization and fragmentation of C-60 via multiphoton-multiplasmon excitation

    OpenAIRE

    Hunsche, S; Starczewski, Tomas; L'Huillier, Anne; Persson, Anders; Wahlström, Claes-Göran; vandenHeuvell, B. V. L; Svanberg, Sune

    1996-01-01

    We study the intensity dependence of ionization and fragmentation of buckminsterfullerene (C-60) in strong laser fields. Our data provide strong evidence that at intensities less than or similar to 10(14) W/cm(2) these processes occur predominantly via multiphoton excitation of the 20 eV plasmon resonance of C-60 At least two plasmons have to be created to initiate fragmentation or multiple ionization.

  9. Ground State Reactions of nC60 with Free Chlorine in Water.

    Science.gov (United States)

    Wu, Jiewei; Benoit, Denise; Lee, Seung Soo; Li, Wenlu; Fortner, John D

    2016-01-19

    Facile, photoenhanced transformations of water-stable C60 aggregates (nC60) to oxidized, soluble fullerene derivatives, have been described as key processes in understanding the ultimate environmental fate of fullerene based materials. In contrast, fewer studies have evaluated the aqueous reactivity of nC60 during ground-state conditions (i.e., dark conditions). Herein, this study identifies and characterizes the physicochemical transformations of C60 (as nC60 suspensions) in the presence of free chlorine, a globally used chemical oxidant, in the absence of light under environmentally relevant conditions. Results show that nC60 undergoes significant oxidation in the presence of free chlorine and the oxidation reaction rates increase with free chlorine concentration while being inversely related to solution pH. Product characterization by FTIR, XPS, Raman Spectroscopy, TEM, XRD, TOC, collectively demonstrates that oxidized C60 derivatives are readily formed in the presence of free chlorine with extensive covalent oxygen and even chlorine additions, and behave as soft (or loose) clusters in solution. Aggregation kinetics, as a function of pH and ionic strength/type, show a significant increase in product stabilities for all cases evaluated, even at pH values approaching 1. As expected with increased (surface) oxidation, classic Kow partitioning studies indicate that product clusters are relatively more hydrophilic than parent (reactant) nC60. Taken together, this work highlights the importance of understanding nanomaterial reactivity and the identification of corresponding stable daughter products, which are likely to differ significantly from parent material properties and behaviors.

  10. Aqueous solubilization of C60 fullerene by natural protein surfactants, latherin and ranaspumin-2

    OpenAIRE

    Vance, Steven J.; Desai, Vibhuti; Smith, Brian O.; Kennedy, Malcolm W.; Cooper, Alan

    2016-01-01

    C60 fullerene is not soluble in water and dispersion usually requires organic solvents, sonication or vigorous mechanical mixing. However, we show here that mixing of pristine C60 in water with natural surfactant proteins latherin and ranaspumin-2 (Rsn-2) at low concentrations yields stable aqueous dispersions with spectroscopic properties similar to those previously obtained by more vigorous methods. Particle sizes are significantly smaller than those achieved by mechanical dispersion alone,...

  11. Role of intermolecular interactions on the electronic and geometric structure of a large Pi-conjugated molecule adsorbed on a metal surface

    OpenAIRE

    Kilian, L.; Hauschild, A.; Temirov, R.; Soubatch, S.; Schoell, A.; Bendounan, A.; Reinert, F.; Lee, T. L.; Tautz, F. S.; Sokolowski, M.; Umbach, E

    2008-01-01

    The organic semiconductor molecule 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) exhibits two adsorption states on the Ag(111) surface: one in a metastable disordered phase, prepared at low temperatures, the other in the long-range ordered monolayer phase obtained at room temperature. Notably, the two states differ substantial in their vertical bonding distances, intramolecular distortions, and electronic structures. The difference is explained by intermolecular interactions, which ar...

  12. Development and Characterization of Biocompatible Fullerene [C60]/Amphiphilic Block Copolymer Nanocomposite

    Directory of Open Access Journals (Sweden)

    Alok Chaurasia

    2015-01-01

    Full Text Available We report a supramolecular process for the synthesis of well-defined fullerene (C60/polymer colloid nanocomposites in an aqueous solution via complex formation. A biocompatible triblock poly(4-vinylpyridine-b-polyethylene-b-poly(4-vinylpyridine, P4VP8-b-PEO105-b-P4VP8, was synthesized by atom transfer radical polymerization. The block copolymer formed complexes with C60 in toluene and resulted in fullerene assembly in cluster form. Nanocomposite dispersion in an aqueous solution could be obtained using an aged solution of the polymer/C60/toluene solution by a solvent evaporation technique. The UV-Vis and FTIR spectroscopy confirmed the complex formation of fullerene with the polymer which plays a significant role in controlling the PDI and size of polymer/C60 micelles in the toluene solution. The particle size and morphology of P4VP8-b-PEO105-b-P4VP8 and P4VP8-b-PEO105-b-P4VP8/C60 mixture were studied by dynamic light scattering (DLS and transmission electron microscopy (TEM. In a cytotoxicity test, both pure polymer and the resulting polymer/C60 composite in water showed more than 90% cell viability at 1 mg/mL concentration.

  13. Exploration and characterization of new synthesis methods for C60 colloidal suspensions in water

    Science.gov (United States)

    Hilburn, Martha E.

    Buckminsterfullerene, C60, has been used in the production of several commercial products from badminton racquets and lubricants for their mechanical properties to cosmetics and even dietary supplements for their "antioxidant" properties. Multi-ton production of C60 began in 2003 encouraging serious consideration of its fate in the environment in the case of an accidental release or improper disposal. Although C60 is practically insoluble in water, it readily forms stable aqueous colloidal suspensions (termed nC60) through solvent exchange methods or long-term vigorous stirring in water. Two new solvent exchange methods for synthesizing nC60 are presented. These methods combine key advantages of multiple existing synthesis methods including high yield, narrow particle size distribution, short synthesis time, and an absence of solvents such as tetrahydrofuran that have historically caused problems in laboratory synthesized aggregates. The resulting samples are attractive candidates for use in controlled environmental impact, biological, and toxicity studies. An improved method for quantifying residual solvents in nC60 samples utilizing solid phase micro extraction gas chromatography mass spectrometry (SPME-GC-MS) is also discussed.

  14. C60-Based Ebselen Derivative: Synthesis and Enhanced Protective Effect on Mouse Thymus Cells

    Institute of Scientific and Technical Information of China (English)

    LIU,Xu-Feng; GUAN,Wen-Chao; KE,Wen-Shan

    2008-01-01

    A C60-based ebselen derivative 3 was synthesized through a Bingel cyclopropanation of C60 with the ebselen malonate 2. It was obtained in a three-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2-aminoethoxy)ethanol, in a 42% yield (based on consumed C60). Its structure was characterized by 1H NMR,13C NMR, IR, FAB-MS, and elemental analyses techniques. To verify that the C60-based ebselen derivative 3 had enhanced effect on viability of mouse thymus cells, the C60 derivative 4 and ebselen derivative 2 were selected to treat the mouse thymus cells using the same procedures as those with the C60-based ebselen derivative 3. The result shows that MTT(OD) values of compound 3 treated groups (0.335 ±0.021) were all higher than those of compound 4 (0.283±0.031) and compound 2 (0.247±0.025) treated groups, indicating that the compound 3 has an advantage over compounds 2 and 4 in promoting the viability of the mouse thymus cell.

  15. Preparation of C60 Nanowhiskers-SnO2 Nanocomposites and Photocatalytic Degradation of Organic Dyes.

    Science.gov (United States)

    Park, Hae Soo; Ko, Weon Bae

    2015-10-01

    C60 nanowhiskers were prepared using a liquid-liquid interfacial precipitation (LLIP) method. Tin oxide (SnO2) nanoparticles were synthesized by a reaction of tin (IV) chloride pentahydrate with ammonium nitrate in an electric furnace. The C60 nanowhiskers-SnO2 nanocomposites were calcined in an electric furnace at 700 °C under an inert argon gas atmosphere for 2 h. The crystallinity, morphology and optical properties of the samples were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and UV-vis spectrophotometry. The photocatalytic activity of the C60 nanowhiskers-SnO2 nanocomposites in the degradation of the organic dyes, such as methylene blue, methyl orange, rhodamine B, and brilliant green, under ultraviolet light at 254 nm by UV-vis spectrophotometry was evaluated and compared with that of C60 nanowhiskers and SnO2 nanoparticles. The experimental results showed that C60 nanowhiskers-SnO2 nanocomposites exhibited remarkably higher photocatalytic degradation of organic dyes compared to C60 nanowhiskers and SnO2 nanoparticles. PMID:26726474

  16. Potential Suppressive Effects of Two C60 Fullerene Derivatives on Acquired Immunity

    Science.gov (United States)

    Hirai, Toshiro; Yoshioka, Yasuo; Udaka, Asako; Uemura, Eiichiro; Ohe, Tomoyuki; Aoshima, Hisae; Gao, Jian-Qing; Kokubo, Ken; Oshima, Takumi; Nagano, Kazuya; Higashisaka, Kazuma; Mashino, Tadahiko; Tsutsumi, Yasuo

    2016-10-01

    The therapeutic effects of fullerene derivatives on many models of inflammatory disease have been demonstrated. The anti-inflammatory mechanisms of these nanoparticles remain to be elucidated, though their beneficial roles in allergy and autoimmune diseases suggest their suppressive potential in acquired immunity. Here, we evaluated the effects of C60 pyrrolidine tris-acid (C60-P) and polyhydroxylated fullerene (C60(OH)36) on the acquired immune response in vitro and in vivo. In vitro, both C60 derivatives had dose-dependent suppressive effects on T cell receptor-mediated activation of T cells and antibody production by B cells under anti-CD40/IL-4 stimulation, similar to the actions of the antioxidant N-acetylcysteine. In addition, C60-P suppressed ovalbumin-specific antibody production and ovalbumin-specific T cell responses in vivo, although T cell-independent antibodies responses were not affected by C60-P. Together, our data suggest that fullerene derivatives can suppress acquired immune responses that require T cells.

  17. Synthesis and ESR Spectrum Study of C60-Polystyrene by Direct Reaction of Polystyrene and C60 under UV Photoinitiator%紫外光照下C60与聚苯乙烯直接反应合成C60-聚苯乙烯衍生物及电子自旋共振(ESR)研究

    Institute of Scientific and Technical Information of China (English)

    沈建中; 陈士明; 郭崇东; 蔡瑞芳

    2003-01-01

    在室温,紫外光照下溶液相中C60与聚苯乙烯的直接反应合成得聚苯乙烯的C60加合物.衍生物中C60的含量可由C60的投料比来控制.得到的产物经UV-Vis,FTIR,GPC,TGA及DSC等波谱表征,测得产物的分子量比母体聚苯乙烯的分子量稍高.对溶液相的反应进行了现场的ESR研究,得到强的PSC-@60的自由基信号,g值为2.0024.同时对C60和聚苯乙烯混合物固相体系的光照反应进行了ESR测试.结果表明在反应过程中及最终产物中均存在稳定的C60-高分子链烃基自由基阴离子RC-@60表明了反应的自由基机理.

  18. C60高性能混凝土配合比设计与应用%Design and Application of C60 High Performance Concrete Proportion

    Institute of Scientific and Technical Information of China (English)

    郝峰

    2014-01-01

    Based on engineering practice, this paper discusses the selection method of concrete material in beam span structure construction, points out the related problems in the design of C60 high performance concrete mix proportion in engineering practice and puts forward the correct mix proportion and parameters design requirements.%本文结合工程实践,探讨梁跨结构施工中混凝土用原材料的选择方法,指出工程实践中C60高性能混凝土配合比设计的相关问题,提出正确的配合比及参数设计要求。

  19. C60与石墨烯复合材料性能的理论研究%Theoretical Study of C60/ Graphene Hybrid Material

    Institute of Scientific and Technical Information of China (English)

    易佳; 王昭; 毛峰; 黄祥平; 魏慧丽; 张昌远

    2010-01-01

    采用基于密度泛函理论的第一性原理,计算了C60与石墨烯两种可能的复合材料的电子结构,分析了复合材料的能带结构、电子态密度和Hirshefeld电荷转移.计算结果显示,复合材料表现出导体性质.

  20. Ab-inito calculation of energy level alignment and vacuum level shift at CuPc/C60 interfaces

    Science.gov (United States)

    Sai, Na; Zhu, Xiaoyang; Chelikowsky, James; Leung, Kevin

    2012-02-01

    The alignment of the donor and acceptor enegy levels is of crucial importance for organic photovotaic performance. We investigate the interfaical electronic structure and energy level alignment of copper phthalocyanine (CuPc)/fullerene (C60) using ab-inito density functional theory calculations including van der Waals interactions and hybrid density functionals. We show that energy level alignment critically depends on the standing-up and lying-down orientation of the CuPc molecules relative to C60 at the interface. We calculate the magnitude of the interface dipole at different molecular orientations and compare them to the vacuum level shift observed in photoemission spectroscopy. The validity of existing theoretical models which invoke charge transfer on this organic interface will be discussed in light of our predictions. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Deparment of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  1. nC60 deposition kinetics: the complex contribution of humic acid, ion concentration, and valence.

    Science.gov (United States)

    McNew, Coy P; LeBoeuf, Eugene J

    2016-07-01

    The demonstrated toxicity coupled with inevitable environmental release of nC60 raise serious concerns about its environmental fate and transport, therefore it is crucial to understand how nC60 will interact with subsurface materials including attached phase soil and sediment organic matter (AP-SOM). This study investigated the attachment of nC60 onto a Harpeth humic acid (HHA) coated silica surface under various solution conditions using a quartz crystal microbalance with dissipation monitoring. The HHA coating greatly enhanced nC60 attachment at low ion concentrations while hindering attachment at high ion concentrations in the presence of both mono and divalent cations. At low ion concentrations, the HHA greatly reduced the surface potential of the silica, enhancing nC60 deposition through reduction in the electrostatic repulsion. At high ion concentrations however, the reduced surface potential became less important due to the near zero energy barrier to deposition and therefore non-DLVO forces dominated, induced by compaction of the HHA layer, and leading to hindered attachment. In this manner, observed contributions from the HHA layer were more complex than previously reported and by monitoring surface charge and calculated DLVO interaction energy alongside attachment experiments, this study advances the mechanistic understanding of the variable attachment contributions from the humic acid layer. PMID:27061365

  2. First Production of C60 Nanoparticle Plasma Jet for Study of Disruption Mitigation for ITER

    Science.gov (United States)

    Bogatu, I. N.; Thompson, J. R.; Galkin, S. A.; Kim, J. S.; Brockington, S.; Case, A.; Messer, S. J.; Witherspoon, F. D.

    2012-10-01

    Unique fast response and large mass-velocity delivery of nanoparticle plasma jets (NPPJs) provide a novel application for ITER disruption mitigation, runaway electrons diagnostics and deep fueling. NPPJs carry a much larger mass than usual gases. An electromagnetic plasma gun provides a very high injection velocity (many km/s). NPPJ has much higher ram pressure than any standard gas injection method and penetrates the tokamak confining magnetic field. Assimilation is enhanced due to the NP large surface-to-volume ratio. Radially expanding NPPJs help achieving toroidal uniformity of radiation power. FAR-TECH's NPPJ system was successfully tested: a coaxial plasma gun prototype (˜35 cm length, 96 kJ energy) using a solid state TiH2/C60 pulsed power cartridge injector produced a hyper-velocity (>4 km/s), high-density (>10^23 m-3), C60 plasma jet in ˜0.5 ms, with ˜1-2 ms overall response-delivery time. We present the TiH2/C60 cartridge injector output characterization (˜180 mg of sublimated C60 gas) and first production results of a high momentum C60 plasma jet (˜0.6 g.km/s).

  3. Charge Transfer and Surface Scattering at Cu/C_60 Planar Interfaces

    Science.gov (United States)

    Hebard, A. F.; Ruel, R. R.; Eom, C. B.

    1996-03-01

    Thin films of Cu and C_60 have been sequentially deposited onto insulating substrates in high vacuum and studied using in situ resistivity measurements during deposition. Different regimes of behavior, which manifest the transfer of electrons from the Cu metal across the planar interface to the C_60, are identified. For example, in the continuous film limit, in which the Cu is thick enough to have a size-effect resistivity proportional to the reciprocal of the film thickness, the presence of an adjacent C_60 monolayer gives rise to an increase in resistance. This resistance increase is quantitatively described by a scattering model in which the interfacial diffuse scattering cross section is found to be 5Åthe approximate area of a face of the molecular cage. In a second regime of behavior, in which the ultra-thin Cu films have a morphology of coalescing islands, the presence of an adjacent C_60 monolayer, doped by charge transfer from the metal, creates a shunting path with sheet resistance ~8000Ω/Box accompanied by a pronounced decrease in resistance. The inferred room-temperature resistivity is more than a factor of two less than that of the 3-dimensional alkali-metal-doped compounds, A_3C_60 (A=K,Rb).

  4. Confinement and correlation effects in the Xe@C60 generalized oscillator strengths

    CERN Document Server

    Amusia, M Ya; Dolmatov, V K

    2011-01-01

    The impact of both confinement and electron correlation on generalized oscillator strengths (GOS's) of endohedral atoms, A@C60, is theoretically studied choosing the Xe@C60 4d, 5s, and 5p fast electron impact ionization as the case study. Calculations are performed in the transferred to the atom energy region beyond the 4d threshold, omega = 75--175 eV. The calculation methodology combines the plane wave Born approximation, Hartree-Fock approximation, and random phase approximation with exchange in the presence of the C60 confinement. The confinement is modeled by a spherical delta-function-like potential as well as by a square well potential to evaluate the effect of the finite thickness of the C60 cage on the Xe@C60 GOS's. Dramatic distortion of the 4d, 5p, and 5s GOS's by the confinement is demonstrated, compared to the free atom. Considerable contributions of multipolar transitions beyond dipole transitions in the calculated GOS's is revealed, in some instances. The vitality of accounting for electron cor...

  5. Electron elastic scattering off $A$@C$_{60}$: The role of atomic polarization under confinement

    CERN Document Server

    Dolmatov, V K; Chernysheva, L V

    2015-01-01

    The present paper explores possible features of electron elastic scattering off endohedral fullerenes $A$@C$_{60}$. It focuses on how dynamical polarization of the encapsulated atom $A$ by an incident electron might alter scattering off $A$@C$_{60}$ compared to the static-atom-$A$ case, as well as how the C$_{60}$ confinement modifies the impact of atomic polarization on electron scattering compared to the free-atom case. The aim is to provide researchers with a "relative frame of reference" for understanding which part of the scattering processes could be due to electron scattering off the encapsulated atom and which due to scattering off the C$_{60}$ cage. To meet the goal, the C$_{60}$ cage is modeled by an attractive spherical potential of a certain inner radius, thickness, and depth which is a model used frequently in a great variety of fullerene studies to date. Then, the Dyson equation for the self-energy part of the Green's function of an incident electron moving in the combined field of an encapsulat...

  6. Detection of fullerenes (C60 and C70) in commercial cosmetics

    International Nuclear Information System (INIS)

    Detection methods are necessary to quantify fullerenes in commercial applications to provide potential exposure levels for future risk assessments of fullerene technologies. The fullerene concentrations of five cosmetic products were evaluated using liquid chromatography with mass spectrometry to separate and specifically detect C60 and C70 from interfering cosmetic substances (e.g., castor oil). A cosmetic formulation was characterized with transmission electron microscopy, which confirmed that polyvinylpyrrolidone encapsulated C60. Liquid-liquid extraction of fullerenes from control samples approached 100% while solid-phase and sonication in toluene extractions yielded recoveries of 27-42%. C60 was detected in four commercial cosmetics ranging from 0.04 to 1.1 μg/g, and C70 was qualitatively detected in two samples. A single-use quantity of cosmetic (0.5 g) may contain up to 0.6 μg of C60, demonstrating a pathway for human exposure. Steady-state modeling of fullerene adsorption to biosolids is used to discuss potential environmental releases from wastewater treatment systems. - Highlights: → Fullerenes were detected in cosmetics up to 1.1 μg/g. → Liquid-liquid extraction efficiently recovers fullerenes in cosmetic matrices. → Solid-phase extraction reduces LC-MS detection interferences for C60. → Cosmetics can increase human and environmental fullerene exposures. - Fullerenes were detected in cosmetics with liquid chromatography-mass spectrometry up to 1.1 μg/g, demonstrating a source for human/environmental exposure.

  7. Self-Cleaning Photocatalytic Polyurethane Coatings Containing Modified C60 Fullerene Additives

    Directory of Open Access Journals (Sweden)

    Jeffrey G. Lundin

    2014-08-01

    Full Text Available Surfaces are often coated with paint for improved aesthetics and protection; however, additional functionalities that impart continuous self-decontaminating and self-cleaning properties would be extremely advantageous. In this report, photochemical additives based on C60 fullerene were incorporated into polyurethane coatings to investigate their coating compatibility and ability to impart chemical decontaminating capability to the coating surface. C60 exhibits unique photophysical properties, including the capability to generate singlet oxygen upon exposure to visible light; however, C60 fullerene exhibits poor solubility in solvents commonly employed in coating applications. A modified C60 containing a hydrophilic moiety was synthesized to improve polyurethane compatibility and facilitate segregation to the polymer–air interface. Bulk properties of the polyurethane films were analyzed to investigate additive–coating compatibility. Coatings containing photoactive additives were subjected to self-decontamination challenges against representative chemical contaminants and the effects of additive loading concentration, light exposure, and time on chemical decontamination are reported. Covalent attachment of an ethylene glycol tail to C60 improved its solubility and dispersion in a hydrophobic polyurethane matrix. Decomposition products resulting from oxidation were observed in addition to a direct correlation between additive loading concentration and decomposition of surface-residing contaminants. The degradation pathways deduced from contaminant challenge byproduct analyses are detailed.

  8. The interaction of C60 on Si(111 7x7 studied by Supersonic Molecular Beams: interplay between precursor kinetic energy and substrate temperature in surface activated processes.

    Directory of Open Access Journals (Sweden)

    Lucrezia eAversa

    2015-06-01

    Full Text Available Buckminsterfullerene (C60 is a molecule fully formed of carbon that can be used, owing to its electronic and mechanical properties, as clean precursor for the growth of carbon-based materials, ranging from -conjugated systems (graphenes to synthesized species, e.g. carbides such as silicon carbide (SiC. To this goal, C60 cage rupture is the main physical process that triggers material growth. Cage breaking can be obtained either thermally by heating up the substrate to high temperatures (630°C, after C60 physisorption, or kinetically by using Supersonic Molecular Beam Epitaxy (SuMBE techniques. In this work, aiming at demonstrating the growth of SiC thin films by C60 supersonic beams, we present the experimental investigation of C60 impacts on Si(111 7x7 kept at 500°C for translational kinetic energies ranging from 18 to 30 eV. The attained kinetically activated synthesis of SiC submonolayer films is probed by in-situ surface electron spectroscopies (XPS and UPS. Furthermore, in these experimental conditions the C60-Si(111 7×7 collision has been studied by computer simulations based on a tight-binding approximation to Density Functional Theory, DFT. Our theoretical and experimental findings point towards a kinetically driven growth of SiC on Si, where C60 precursor kinetic energy plays a crucial role, while temperature is relevant only after cage rupture to enhance Si and carbon reactivity. In particular, we observe a counterintuitive effect in which for low kinetic energy (below 22 eV, C60 bounces back without breaking more effectively at high temperature due to energy transfer from excited phonons. At higher kinetic energy (22 < K < 30 eV, for which cage rupture occurs, temperature enhances reactivity without playing a major role in the cage break. These results are in good agreement with ab-initio molecular dynamics simulations. SuMBE is thus a technique able to drive materials growth at low temperature regime.

  9. Theoretical Studies on Electronic States of Rh-C60. Possibility of a Room-temperature Organic Ferromagnet

    Directory of Open Access Journals (Sweden)

    K. Yamaguchi

    2004-08-01

    Full Text Available A possible mechanism for a ferromagnetic interaction in the rhombic (Rh formof C60 (Rh-C60 is suggested on the basis of theoretical studies in relation to cage distortionof the C60 unit in the polymerized 2D-plane. Band structure calculations on Rh-C60 showthat cage distortion leads to competition between diamagnetic and ferromagnetic states,which give rise to the possibility of thermally populating the ferromagnetic state.

  10. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.

    Science.gov (United States)

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C60 and C70. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations. PMID:25149783

  11. The effect of gate voltage on the electrical transport properties in the contacts of C60 to carbon nanotube leads

    Directory of Open Access Journals (Sweden)

    AA Shokri

    2012-06-01

    Full Text Available  In this paper, we examined the effect of gate voltage, bias voltage, contact geometries and the different bond lengths on the electrical transport properties in a nanostructure consisting of C60 molecule attached to two semi-infinite leads made of single wall carbon nanotubes in the coherent regime. Our calculation was based on the Green’s function method within nearest-neighbour tight-binding approximation. After the calculation was of transmission, the electrical current was obtained by the Landauer-Buttiker formula. Next, the effect of the mentioned factors was investigated in the nanostructure. The application of the present results may be useful in designing devices based on molecular electronics in nanoscale.

  12. Self-healing phenomenon and dynamic hardness of C60-based nanocomposite coatings.

    Science.gov (United States)

    Penkov, Oleksiy V; Pukha, Volodymyr E; Devizenko, Alexander Yu; Kim, Hae-Jin; Kim, Dae-Eun

    2014-05-14

    The phenomenon of surface self-healing in C60-based polymer coatings deposited by ion-beam assisted physical vapor deposition was investigated. Nanoindentation of the coatings led to the formation of a protrusion rather than an indent. This protrusion was accompanied by an abnormal shape of the force-distance curve, where the unloading curve lies above the loading curve due to an additional force applied in pulling the indenter out of the media. The coatings exhibited a nanocomposite structure that was strongly affected by the ratio of C60 ion and C60 molecular beam intensities during deposition. The coatings also demonstrated the dynamic hardness effect, where the effective value of the hardness depends significantly on the indentation speed. PMID:24697539

  13. Performance improvement in pentacene organic thin film transistors by inserting a C60 ultrathin layer

    Institute of Scientific and Technical Information of China (English)

    Sun Qin-Jun; Xu Zheng; Zhao Su-Ling; Zhang Fu-Jun; Gao Li-Yan

    2011-01-01

    The contact effect on the performances of organic thin film transistors is studied here. A C60 ultrathin layer is inserted between Al source-drain electrode and pentacene to reduce the contact resistance. By a 3 nm C60 modification,the injection harrier is lowered and the contact resistance is reduced. Thus, the field-effect mobility increases from 0.12to 0.52 cm2/(V.s). It means that inserting a C60 ultra thin layer is a good method to improve the organic thin film transistor (OTFT) performance. The output curve is simulated by using a charge drift model. Considering the contact of OTFTs should be carried out.

  14. Synthesis of N-acetamide C60 nitride and its performance of optical limiting

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    N-acetamide C60 nitride (N-acetamide-1,2-dihydro-1,2-aza-fullerene[60]) has been synthesized by the reaction of C60 and azidoacetamide and initially characterized. Its mechanism was that the objective product is formed through intermediate triazoline. The computational study shows that N-nitride structure is thermodynamically more stable by using the semi-empirical AM1 SCF-MO method. The properties of optical limiting were tested by using double frequency Nd∶YAG pulse laser system and showed that the optical limiting mechanism is reverse saturation absorption. A wavelength of 532 nm, compared with optical limiting for ns pulse, this new material has good optical limiting character for ps pulse. At wavelength of 707 nm, the capacity of optical limiting of the derivative is prior to C60.

  15. Mass spectrometric identification of C60 fragmentation regimes under energetic Cs+ bombardment

    CERN Document Server

    Zeeshan, Sumaira; Ahmad, Shoaib

    2016-01-01

    Three C60 fragmentation regimes in fullerite bombarded by Cs+ are identified as a function of its energy. C2 is the major species sputtered at all energies. For E(Cs+) < 1 keV C2 emissions dominate. C2 and C1 have highest intensities between 1 and 3 keV with increasing contributions from C3 and C4. Intensities of all fragments maximize around 2 keV. Above 3 keV, fragments densities stabilize. The roles of and the contributions from direct recoils and collision cascades are determined. Maximum direct recoil energy delivered to the C60 fullerite cage is 210 eV at which only C2 emissions occur is identified and an explanation provided. The three fragmentation regimes under continued Cs+ bombardment eventually lead to complete destruction of the C60 cages transforming fullerite into amorphous carbon

  16. Linear pi-conjugated systems derivatized with C60-fullerene as molecular heterojunctions for organic photovoltaics.

    Science.gov (United States)

    Roncali, Jean

    2005-06-01

    This tutorial review covers recent contributions in the area of linear pi-conjugated systems bound to fullerenes in view of their application as active materials in photovoltaic devices. The first part discusses the concepts of double-cable polymer and molecular hetero-junction and presents several examples of chemically or electrochemically synthesized C60-derivatized conjugated polymers. The second and main part of the article concerns the various classes of C60-derivatized pi-conjugated oligomers designed in view of their utilization in single-component photovoltaic devices. Thus, C60-containing pi-conjugated systems such as oligoarylenevinylenes, oligoaryleneethynylenes and oligothiophenes are discussed on the basis of the relationships between molecular structure, photophysical properties and performances of the derived photovoltaic devices. A brief last section presents some recent examples of surface-attached molecular hetero-junctions based on self-assembled monolayers and discusses possible routes for future research.

  17. Self-healing phenomenon and dynamic hardness of C60-based nanocomposite coatings.

    Science.gov (United States)

    Penkov, Oleksiy V; Pukha, Volodymyr E; Devizenko, Alexander Yu; Kim, Hae-Jin; Kim, Dae-Eun

    2014-05-14

    The phenomenon of surface self-healing in C60-based polymer coatings deposited by ion-beam assisted physical vapor deposition was investigated. Nanoindentation of the coatings led to the formation of a protrusion rather than an indent. This protrusion was accompanied by an abnormal shape of the force-distance curve, where the unloading curve lies above the loading curve due to an additional force applied in pulling the indenter out of the media. The coatings exhibited a nanocomposite structure that was strongly affected by the ratio of C60 ion and C60 molecular beam intensities during deposition. The coatings also demonstrated the dynamic hardness effect, where the effective value of the hardness depends significantly on the indentation speed.

  18. SEMICONDUCTOR DEVICES: CuPc/C60 heterojunction thin film optoelectronic devices

    Science.gov (United States)

    Murtaza, Imran; Qazi, Ibrahim; Karimov, Khasan S.

    2010-06-01

    The optoelectronic properties of heterojunction thin film devices with ITO/CuPc/C60/Al structure have been investigated by analyzing their current-voltage characteristics, optical absorption and photocurrent. In this organic photovoltaic device, CuPc acts as an optically active layer, C60 as an electron-transporting layer and ITO and Al as electrodes. It is observed that, under illumination, excitons are formed, which subsequently drift towards the interface with C60, where an internal electric field is present. The excitons that reach the interface are subsequently dissociated into free charge carriers due to the electric field present at the interface. The experimental results show that in this device the total current density is a function of injected carriers at the electrode-organic semiconductor surface, the leakage current through the organic layer and collected photogenerated current that results from the effective dissociation of excitons.

  19. Quantum and classical features of the photoionization spectrum of C$_{60}$

    CERN Document Server

    Verkhovtsev, Alexey V; Solov'yov, Andrey V

    2013-01-01

    Considering the photoionization process of the C$_{60}$ fullerene, we elucidate the contributions of various classical and quantum physics phenomena manifesting themselves in this process. Comparing the results, based on the {\\it ab initio} and model approaches, we map the well-resolved features of the photoionization spectrum to single-particle and collective excitations having the different physical nature. We demonstrate that the peculiarities arising in the photoionization spectrum of C$_{60}$ atop the dominating plasmon excitations have the quantum origin. In particular, we demonstrate that a series of individual peaks can be assigned to the optically allowed discrete transitions, ionization of particular molecular orbitals of the system, or to the single-electron transitions to the continuum. The analysis performed gives a detailed information on the nature of numerous features in the photoionization spectrum of C$_{60}$.

  20. Magnetic field effect spectroscopy of C60-based films and devices

    Science.gov (United States)

    Gautam, Bhoj R.; Nguyen, Tho D.; Ehrenfreund, Eitan; Vardeny, Z. Valy

    2013-04-01

    We performed spectroscopy of the magnetic field effect (MFE) including magneto-photoinduced absorption (MPA) and magneto-photoluminescence (MPL) at steady state conditions in annealed and pristine fullerene C60 thin films, as well as magneto-conductance (MC) in organic diodes based on C60 interlayer. The hyperfine interaction has been shown to be the primary spin mixing mechanism for the MFE in the organics. In this respect, C60 is a unique material because 98.9% of the carbon atoms are 12C isotope, having spinless nucleus and thus lack hyperfine interaction. In spite of this, we obtained substantial MPA (up to ˜15%) and significant MC and MPL in C60 films and devices, and thus mechanisms other than the hyperfine interaction are responsible for the MFE in this material. Specifically, we found that the MFE(B) response is composed of narrow (˜10 mT) and broad (>100 mT) components. The narrow MFE(B) component is due to spin-dependent triplet exciton recombination in C60, which dominates the MPA(B) response at low pump intensities in films, or the MC response at small current densities in devices. In contrast, the broad MFE(B) component dominates the MPA(B) response at high pump intensities (or large current densities for MC(B)) and is attributed to spin mixing in the polaron pairs spin manifold due to g-factor mismatch between the electron- and hole-polarons in C60. Our results show that the organic MFE has a much broader scope than believed before.

  1. A First Principle Comparative Study on Chemisorption of H2 on C60, C80, and Sc3N@C80 in Gas Phase and Chemisorption of H2 on Solid Phase C60

    OpenAIRE

    Hongtao Wang; Lijuan Chen; Yongkang Lv; Jianwen Liu; Gang Feng

    2014-01-01

    The chemisorptions of H2 on fullerenes C60 and C80, endofullerene Sc3C@C80 and solid C60 were comparatively studied. A chain reaction mechanism for dissociative adsorption of H2 on solid C60 is proposed under high pressure. The breaking of H–H bond is concerted with the formation of two C–H bonds on two adjacent C60 in solid phase. The adsorption process is facilitated by the application of high pressure. The initial H2 adsorption on two adjacent C60 gives a much lower barrier 1.36 eV in comp...

  2. The fragment ion distribution of C60 in close collision with fast carbon ions

    International Nuclear Information System (INIS)

    We have measured the mass distribution of fragment ions of C60 produced by collisions with 15.6 MeV carbon ions in different charge states. Close collisions were selectively measured using the coincidence method with the change of the projectile charge state. For the electron capture and loss by C5+.6+ projectile ions, which are the K-electron processes, the multifragmentation was observed evidently. In L-electron loss channels of the C2+ projectile, the peaks of the multiply ionized C60 ions and the multiply ionized fullerene-like fragment ions are more intense or as intense as the small fragment ions. (author)

  3. Active Oxygen Radical Scavenging Ability of Water-Soluble β-Alanine C60 Adducts

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Water-soluble β-alanine C60 adducts were synthesized, and the scavenging ability to superoxygen anion radical O2-and hydroxyl radicalOH were studied by autoxidation ofpyrogallol and chemiluminescence, respectively. It was found that β-alanine C60 adducts showed an excellent efficiency in eliminating superoxygen anion radical and hydroxyl radical. The 50% inhibition concentration (IC50) for superoxygen anion radical and hydroxyl radical were 0.15 mg/mL and 0.048 mg/mL, respectively. The difference should be mainly attributed to the different scavenging mechanisms.

  4. Evidence for Jahn-Teller coupling and Fano-resonance of lower Hg modes in K3C60 and Rb3C60 films from Raman scattering

    International Nuclear Information System (INIS)

    The Raman scattering study of superconducting thin film of A3C60 (A = K,Rb) carried out upon laser excitations at 1.16 and 2.41 eV have revealed the significant broadening and Fano-lineshapes of several low energy Hg intramolecular modes with relative intensities and widths depending om excitation energies. The most interesting feature of the 1.16 eV excited spectrum is the wide asymmetric band at 400 cm-1 which can be assigned by Fano-shape fitting to enormously broadened Hg(2) mode red shifted compared to its bare frequency of 408 cm-1. The narrowing of all lower Hg modes in insulating A6C60 phase indicates strong electron-phonon coupling of this Jahn-Teller modes in x=3 phase and suggests that this low energy vibrations are contributing to superconducting pairing. However, the possibility to interpret the wide band at 400 cm-1 as the maximum of electronic background can not be ruled out yet and is supported by our preliminary observations of its disappearance at low temperature below Tc. (author). 31 refs, 3 figs

  5. Effects of carbon nanomaterials fullerene C60 and fullerol C60(OH)18–22 on gills of fish Cyprinus carpio (Cyprinidae) exposed to ultraviolet radiation

    International Nuclear Information System (INIS)

    In consequence of their growing use and demand, the inevitable environmental presence of nanomaterials (NMs) has raised concerns about their potential deleterious effects to aquatic environments. The carbon NM fullerene (C60), which forms colloidal aggregates in water, and its water-soluble derivative fullerol (C60(OH)18–22), which possesses antioxidant properties, are known to be photo-excited by ultraviolet (UV) or visible light. To investigate their potential hazards to aquatic organisms upon exposure to UV sunlight, this study analyzed (a) the in vitro behavior of fullerene and fullerol against peroxyl radicals (ROO·) under UV-A radiation and (b) the effects of these photo-excited NMs on oxidative stress parameters in functional gills extracted from the fish Cyprinus carpio (Cyprinidae). The variables measured were the total antioxidant capacity, lipid peroxidation (TBARS), the activities of the antioxidant enzymes glutathione reductase (GR) and glutamate cysteine ligase (GCL), and the levels of the non-enzymatic antioxidant glutathione (GSH). The obtained results revealed the following: (1) both NMs behaved in vitro as antioxidants against ROO· in the dark and as pro-oxidants in presence of UV-A, the latter effect being reversed by the addition of sodium azide, which is a singlet oxygen (1O2) quencher; (2) fullerene induced toxicity with or without UV-A incidence, with a significant (p 1O2 generation; and (3) fullerol also decreased GCL activity and GSH formation (p 1O2 formation.

  6. Passing Current through Touching Molecules

    DEFF Research Database (Denmark)

    Schull, G.; Frederiksen, Thomas; Brandbyge, Mads;

    2009-01-01

    The charge flow from a single C-60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While the contact conductance of a single molecule between two...

  7. Ab-initio modeling of an anion $C_{60}^-$ pseudopotential for fullerene-based compounds

    CERN Document Server

    Vrubel, I I; Ivanov, V K

    2015-01-01

    A pseudopotential of $C_{60}^-$ has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in classical and quantum molecular dynamics of fullerene-based compounds.

  8. Analytical study of PPV-oligomer- and C60-based devices for optimising organic solar cells

    NARCIS (Netherlands)

    Geens, Wim; Poortmans, Jef; Jain, Suresh C.; Nijs, Johan; Mertens, Robert; Veenstra, Sjoerd C.; Krasnikov, Viktor V.; Hadziioannou, Georges

    2000-01-01

    A blend of a 5-ring n-octyloxy-substituted oligo(p-phenylene vinylene) and C60, sandwiched between two electrodes, has been used as the active layer for an organic solar cell. It delivered external quantum efficiencies up to 60% in the visible and 70% in the UV part of the spectrum. To unambiguously

  9. Highly-charged-ion-induced electron emission from C-60 thin films

    NARCIS (Netherlands)

    Bodewits, E.; Hoekstra, R.; Kowarik, G.; Dobes, K.; Aumayr, F.

    2011-01-01

    The secondary electron yields as a result of highly charged ions impinging on clean Au(111) and thin films of C-60 on Au have been measured. This has been done for film thicknesses of one to five monolayers and several charge states of Ar and Xe ions. For all ions an increase of 35% in the secondary

  10. Growth of α-sexithiophene nanostructures on C60 thin film layers

    DEFF Research Database (Denmark)

    Radziwon, Michal Jędrzej; Madsen, Morten; Balzer, Frank;

    2014-01-01

    Organic molecular beam grown -sexithiophene (-6T) forms nanostructured thin films on buckminsterfullerene (C60) thin film layers. At substrate temperatures of 300K during growth a rough continuous film is observed, which develop to larger elongated islands and dendritic- as well as needle like...

  11. Excitons in C-60 studied by temperature-dependent optical second-harmonic generation

    NARCIS (Netherlands)

    Janner, A.M; Eder, R; Koopmans, B; Jonkman, H.T.; Sawatzky, G.A

    1995-01-01

    The electric-dipole-forbidden T-1(1g) excitonic state of solid C-60 at hw=1.81 eV can be probed with a second-harmonic generation (SHG) experiment. We show that the SHG line shape depends strongly on the degree of rotational order. We observe a splitting into two peaks below the rotational ordering

  12. Influence of C-60 fullerenes on the glass formation of polystyrene

    DEFF Research Database (Denmark)

    Sanz, Alejandro; Wong, Him Cheng; Nedoma, Alisyn J.;

    2015-01-01

    We investigate the impact of fullerene CH on the thermal properties and glass formation of polystyrene (PS) by differential scanning calorimetry (DSC) and dielectric spectroscopy (DS), for CH concentrations up to 30% mass fraction. The miscibility and dispersibility thresholds of PS/C-60...

  13. Colloidal Behavior of Fullerenes (nC60): Role of Coions

    Science.gov (United States)

    Effects of coions on the average initial aggregate size (DH) and zeta potential (ZP) of nC60 in mono and divalent counterion (10 mM) systems were investigated at pH 3, 5.8, and 10. Differences in the effects of SO42-and Cl- could not be established, in presence of Na+, for all pH...

  14. Conformational, IR spectroscopic and electronic properties of conium alkaloids and their adducts with C60 fullerene

    Science.gov (United States)

    Zabolotnyi, M. A.; Prylutskyy, Yu I.; Poluyan, N. A.; Evstigneev, M. P.; Dovbeshko, G. I.

    2016-08-01

    Conformational, IR spectroscopic and electronic properties of the components of Conium alkaloids (Conium maculatum) in aqueous environment were determined by model calculations and experiment. With the help of FT-IR spectroscopy the possibility of formation of an adduct between γ-coniceine alkaloid and C60 fullerene was demonstrated, which is important for further application of conium analogues in biomedical purposes.

  15. Efficient Energy Sensitization of C 60 and Application to Organic Photovoltaics

    KAUST Repository

    Trinh, Cong

    2013-08-14

    Fullerenes are currently the most popular electron-acceptor material used in organic photovoltaics (OPVs) due to their superior properties, such as good electron conductivity and efficient charge separation at the donor/acceptor interface. However, low absorptivity in the visible spectral region is a significant drawback of fullerenes. In this study, we have designed a zinc chlorodipyrrin derivative (ZCl) that absorbs strongly in the visible region (450-600 nm) with an optical density 7-fold higher than a C60 film. ZCl efficiently transfers absorbed photoenergy to C60 in mixed films. Application of ZCl as an energy sensitizer in OPV devices leads to an increase in the photocurrent from the acceptor layer, without changing the other device characteristics, i.e., open circuit voltage and fill factor. For example, C 60-based OPVs with and without the sensitizer give 4.03 and 3.05 mA/cm2, respectively, while both have VOC = 0.88 V and FF = 0.44. Our ZCl sensitization approach improves the absorbance of the electron-acceptor layer while still utilizing the beneficial characteristics of C60 in OPVs. © 2013 American Chemical Society.

  16. Photophysical properties in aqueous solutions of C60 embedded in 2:1 γ-cyclodextrin/[60]fullerene inclusion complexes

    Science.gov (United States)

    Quaranta, Annamaria; Qu, Huanhuan; Vencel, Thomas; Zhang, Yongmin; Leibl, Winfried; Leach, Sydney; Bensasson, René V.

    2014-10-01

    To resolve conflicting results in the literature, we determine quantitatively the properties of the lowest triplet excited state of water soluble 2:1 host:guest complexes of C60 embedded in γ-cyclodextrin (γ-CD/C60) using laser flash photolysis. The results show that the triplet excited state characteristics of γ-CD/C60 in aqueous solutions are very similar to those observed for C60 in organic solvents. Moreover oxygen, in contrast with non-gaseous solutes, can reach the proximity of C60 embedded in 2:1 γ-CD inclusion complexes. In addition, photodestruction quantum yields have been determined for C60 in toluene and for C60 in γ-CD inclusion complexes in water.

  17. Complementary study of molecular dynamics and domain sizes in heterogenous nanocomposites PBT/DA-C60 and PBT/TCNEO-C60

    International Nuclear Information System (INIS)

    A comprehensive study of molecular dynamics and structure in new heterogenous nanocomposites based on poly(butylene terephthalate) and nanoparticles C60 modified by n-decylamine or tetracyanoethylene oxide has been performed. The domain structure of new nanocomposites has been investigated by Fourier transform infrared spectroscopy, wide-angle X-ray scattering, and differential scanning calorimetry techniques. Solid-state 1H NMR techniques were used to study molecular dynamics and domain sizes in new nanocomposites. Information about the electronic properties of these nanocomposites was obtained by means of electron paramagnetic resonance method. It was shown that the structure and molecular dynamics of new nanocomposites were strongly dependent on the properties and concentration of fullerene derivates.

  18. C60与rubrene混合薄膜的光学性质%Optical absorption of C60 and rubrene hybrid films with different blending ratios

    Institute of Scientific and Technical Information of China (English)

    张紫佳; 邓金祥; 孔乐; 陈亮; 崔敏; 杨倩倩; 高红丽

    2016-01-01

    本文采用高真空热蒸镀法于衬底温度70℃下在玻璃基片上制备C60和rubrene混合薄膜.将两种材料的粉末置于不同的坩埚中共同蒸发,通过控制坩埚的加热温度来控制混合的比例,达到了制备混合薄膜的效果.利用原子力显微镜和台阶仪对薄膜的表面形貌和厚度进行测量,通过紫外一可见分光光度计获得了薄膜的透射谱和反射谱.实验结果表明了混合后的薄膜并不是都出现明显的吸收峰值.当C60:rubrene混合比为1∶4、1∶2、1∶1、2∶1、4∶1时,利用透射谱和反射谱分别作出吸收光谱,借用Tauc公式求得能隙值,发现当混合比为1∶1时,薄膜表面形貌最为均匀,吸收峰值最大,能隙最小.

  19. Nanovalved Adsorbents for CH4 Storage.

    Science.gov (United States)

    Song, Zhuonan; Nambo, Apolo; Tate, Kirby L; Bao, Ainan; Zhu, Minqi; Jasinski, Jacek B; Zhou, Shaojun J; Meyer, Howard S; Carreon, Moises A; Li, Shiguang; Yu, Miao

    2016-05-11

    A novel concept of utilizing nanoporous coatings as effective nanovalves on microporous adsorbents was developed for high capacity natural gas storage at low storage pressure. The work reported here for the first time presents the concept of nanovalved adsorbents capable of sealing high pressure CH4 inside the adsorbents and storing it at low pressure. Traditional natural gas storage tanks are thick and heavy, which makes them expensive to manufacture and highly energy-consuming to carry around. Our design uses unique adsorbent pellets with nanoscale pores surrounded by a coating that functions as a valve to help manage the pressure of the gas and facilitate more efficient storage and transportation. We expect this new concept will result in a lighter, more affordable product with increased storage capacity. The nanovalved adsorbent concept demonstrated here can be potentially extended for the storage of other important gas molecules targeted for diverse relevant functional applications. PMID:27124722

  20. Recent Advances in Electrochemical Biosensors Based on Fullerene-C60 Nano-Structured Platforms

    Directory of Open Access Journals (Sweden)

    Sanaz Pilehvar

    2015-11-01

    Full Text Available Nanotechnology is becoming increasingly important in the field of (biosensors. The performance and sensitivity of biosensors is greatly improved with the integration of nanomaterials into their construction. Since its first discovery, fullerene-C60 has been the object of extensive research. Its unique and favorable characteristics of easy chemical modification, conductivity, and electrochemical properties has led to its tremendous use in (biosensor applications. This paper provides a concise review of advances in fullerene-C60 research and its use as a nanomaterial for the development of biosensors. We examine the research work reported in the literature on the synthesis, functionalization, approaches to nanostructuring electrodes with fullerene, and outline some of the exciting applications in the field of (biosensing.

  1. Temperature-dependent nucleation and capture-zone scaling of C 60 on silicon oxide

    Science.gov (United States)

    Groce, M. A.; Conrad, B. R.; Cullen, W. G.; Pimpinelli, A.; Williams, E. D.; Einstein, T. L.

    2012-01-01

    Submonolayer films of C 60 have been deposited on ultrathin SiO 2 films for the purpose of characterizing the initial stages of nucleation and growth as a function of temperature. Capture zones extracted from the initial film morphology were analyzed using both the gamma and generalized Wigner distributions. The calculated critical nucleus size i of the C 60 islands was observed to change over the temperature range 298 K to 483 K. All fitted values of i were found to be between 0 and 1, representing stable monomers and stable dimers, respectively. With increasing temperature of film preparation, we observed i first increasing through this range and then decreasing. We discuss possible explanations of this reentrant-like behavior.

  2. Synthesis of a novel perylene diimide derivative and its charge transfer interaction with C60

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    A novel organic electron acceptor, N,N′-dipyrimidinyl-3,4,9,10-perylene-tetracarboxylic diimide (DMP), was designed and synthesized. The molecular structure was characterized by FTIR spectrum and elemental analysis. By cyclic voltammetry measurements, DMP was found to possess a lower LUMO energy level than N,N′-diphenyl-3,4,9,10-perylene-tetracarboxylic diimide due to the stronger electron-withdrawing pyrimidinyl group than the phenyl group. Fluorescence quenching is observed in a dual-layer film consisting of a DMP layer and a C60 layer and was attributed to the charge transfer at the interface due to the energy level offset between DMP and C60.

  3. Novel facile method for obtaining CdSe/polyaniline/C60 composite materials

    Science.gov (United States)

    Rusen, Edina; Diacon, Aurel; Mocanu, Alexandra; Nistor, Leona Cristina

    2016-01-01

    This study presents a novel method for the oxidative polymerization of aniline (ANI) by employing fullerene C60/cadmium selenide (CdSe) quantum dots, as promoting agent of the polymerization system. The polymerization initiation mechanism is based on the difference between the HOMO-LUMO energy levels of the components which permits the formation of a continuous donor-acceptor exchange. Both the polymerization reaction evolution and the molecular weights of the obtained polymers have been characterized. The novelty of the paper consists in the synthesis of a novel nano-composite material through a novel polymerization technique. The resulting material containing PANI, CdSe quantum dots and C60 has been characterized by UV-Vis, NIR, fluorescence, TEM and GPC analyses. PMID:27572228

  4. In situ Raman study of C60 polymerization during isothermal pressurizing at 800 K

    International Nuclear Information System (INIS)

    The first in situ Raman study of C60 isothermal compression at 800 K and up to 32 GPa was performed using rhombohedral and tetragonal phases as starting materials. The rhombohedral phase shows a phase transition to 3D polymer above 10 GPa, similar to that in experiments where isobaric heating was used at pressures of 9-13 GPa. It is shown that the T-P diagram of C60 polymeric phases (temperature increase followed by pressurizing) is significantly different from the known P-T diagram (pressurizing followed by heating). Tetragonal polymer exhibited significantly stronger stability and can be followed at least up to ∼15 GPa. Heating up to 800 K of tetragonal polymer at pressures of 6-8 GPa confirms that, due to geometrical frustrations, the tetragonal phase remains stable even at pressure and temperature conditions at which rhombohedral polymer is usually formed

  5. N-block separable random phase approximation: dipole oscillations in sodium clusters and {C}_{60} fullerene

    Science.gov (United States)

    Palade, D. I.; Baran, V.

    2016-09-01

    We generalize the schematic model based on the Random Phase Approximation (RPA) with separable interaction, to a collection of subspaces of ph excitations which interact with different coupling constants. This ansatz notably lowers the numerical effort involved, by reducing the RPA eigenvalue problem to a finite small dimensional system of equation. We derive the associated dispersion relation and the normalization condition for the newly defined unknowns of the system. In contrast with the standard separable approach, the present formalism is able to describe more than one collective excitation even in the degenerate limit, giving also access to the nature of the resonance. The theoretical framework is tested investigating the dipolar oscillations in various neutral and singly charged sodium clusters and C 60 fullerene with results in good agreement with full RPA calculations and experimental data. It is proven that the 40 eV resonance present in photoabsorption spectra of C 60 is a localized surface plasmon.

  6. Photodegradation of the electronic structure of PCBM and C60 films in air

    Science.gov (United States)

    Anselmo, Ana S.; Dzwilewski, Andrzej; Svensson, Krister; Moons, Ellen

    2016-05-01

    Fullerenes are common electron acceptors in organic solar cells. Here the photostability in air of the electronic structures of spin-coated PCBM ([6,6]-phenyl-C61-butyric acid methyl ester) and evaporated C60 films are studied using ultraviolet photoelectron spectroscopy (UPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. After exposing these materials in air to simulated sunlight, the filled and empty molecular orbitals are strongly altered, indicating that the conjugated π-system of the C60-cage has degraded. Even a few minutes in normal lab light induces changes. These results stress the importance of protecting fullerene-based films from light and air during processing, operation, and storage.

  7. Electronic communication in tetrathiafulvalene (TTF)/C60 systems: toward molecular solar energy conversion materials?

    Science.gov (United States)

    Martín, Nazario; Sánchez, Luis; Herranz, María Angeles; Illescas, Beatriz; Guldi, Dirk M

    2007-10-01

    The covalent connection of the electron acceptor C 60 to p-quinonoid pi-extended tetrathiafulvalenes (exTTFs) has allowed for the preparation of new photo- and electroactive conjugates able to act as artificial photosynthetic systems and active molecular materials in organic photovoltaics. The gain of aromaticity undergone by the pi-extended TTF unit in the oxidation process results in highly stabilized radical ion pairs, namely, C 60 (*-)/exTTF (*+). Lifetimes for such charge-separated states, ranging from a few nanoseconds to hundreds of microseconds, have been achieved by rationally modifying the nature of the chemical spacers. These long-lived radical pairs are called to play an important role for the conversion of sunlight into chemical or electrical power.

  8. Ultrafast dynamics and fragmentation of C60 in intense laser pulses

    CERN Document Server

    Lin, Zheng-Zhe

    2014-01-01

    The radiation-induced fragmentation of the C60 fullerene was investigated by the tight-binding electron-ion dynamics simulations. In intense laser field, the breathing vibrational mode is much more strongly excited than the pentagonal-pinch mode. The fragmentation effect was found more remarkable at long wavelength lambda>800 nm rather than the resonant wavelengths due to the internal laser-induced dipole force, and the production ratio of C and C2 rapidly grows with increasing wavelength. By such fragmentation law, C atoms, C2 dimers or large Cn fragments could be selectively obtained by changing the laser wavelength. And the fragmentation of C60 by two laser pulses like the multi-step atomic photoionization was investigated.

  9. XPS depth profile analysis of ArF immersion resists by using C60 ion beam

    International Nuclear Information System (INIS)

    Argon ion sputtering is one of the most accepted techniques for depth profiling in practical X-ray photoelectron spectroscopy (XPS) analysis, while this technique is known to cause severe degradation especially with organic materials. Sputtering system using buckminsterfullerene (C60) ion beam has recently been introduced to XPS apparatus as a new sputtering tool for depth profiling. It enables the XPS depth analysis of organic materials such as photoresists without chemical damages. In this paper, the XPS analysis using the C60 ion sputtering was applied to examine the depth distributions of a fluoropolymer in ArF immersion resists to clarify the mechanism of the water-repellency change between the co-polymer and blend polymer. In addition, the depth profiling of the resist is compared to those observed with other techniques such as angle resolved XPS analysis and XPS analysis on the gradient shaved surfaces. (author)

  10. Detection of fullerenes (C60 and C70) in commercial cosmetics

    OpenAIRE

    Benn, Troy M.; Westerhoff, Paul; Herckes, Pierre

    2011-01-01

    Detection methods are necessary to quantify fullerenes in commercial applications to provide potential exposure levels for future risk assessments of fullerene technologies. The fullerene concentrations of five cosmetic products were evaluated using liquid chromatography with mass spectrometry to separate and specifically detect C60 and C70 from interfering cosmetic substances (e.g., castor oil). A cosmetic formulation was characterized with transmission electron microscopy, which confirmed t...

  11. Possible superstructures of metallic ions in nonstoichiometric fullerites Mx C60

    International Nuclear Information System (INIS)

    The ordered structures of alkali metal M=K,Rb,Cs atoms are considered in the Mx C60 systems for x<6 on the basis of symmetry analysis. Using the static concentration wave approach the x values and the corresponding vectors resulting in periodic structures are determined. The phase diagram that agrees qualitatively with the one observed experimentally is obtained. (author). 17 refs., 10 figs

  12. Antioxidant activity and cytotoxicity of solubilized C60 and its conjugates with butylated hydroxytoluene

    OpenAIRE

    Nunes, A. S.; A Matias; Caetano, Liliana Aranha; Graça, Anabela; Simplício, Ana Luísa

    2011-01-01

    It has been described that fullerenes (C60) present interesting properties with potential application in clinical conditions related to oxidative stress. One of the most prominent features of fullerenes is the ability to quench free radicals. However, because of its poor solubility, this has been studied mostly in organic solutions, while the antioxidant activity and cytotoxicity of fullerenes and their derivates in aqueous medium is not well characterized. The antioxidant capacity of s...

  13. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60 junction

    Science.gov (United States)

    Ulstrup, Søren; Frederiksen, Thomas; Brandbyge, Mads

    2012-12-01

    We investigate chemical bond formation and conductance in a molecular C60 junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the point of contact formation we identify a remarkably strong coupling between the C60 motion and the molecular electronic structure. This is only seen for positive sample bias, although the conductance itself is not strongly polarity dependent. The nonequilibrium effect is traced back to a sudden shift in the position of the voltage drop with a small C60 displacement. Combined with a vibrational heating mechanism we construct a model from our results that explain the polarity-dependent two-level conductance fluctuations observed in recent scanning tunneling microscopy (STM) experiments [N. Néel , Nano Lett.NALEFD1530-698410.1021/nl201327c 11, 3593 (2011)]. These findings highlight the significance of nonequilibrium effects in chemical bond formation/breaking and in electron-vibration coupling in molecular electronics.

  14. Observation of photorefractive effects in blue-phase liquid crystal containing fullerene-C60.

    Science.gov (United States)

    Khoo, Iam Choon; Chen, Chun-Wei; Ho, Tsung-Jui

    2016-01-01

    Photorefractive effects manifested in two beam coupling and side diffractions are observed in fullerene-C60 doped blue-phase liquid crystals (BPLC-C60) upon application of a DC bias field. The mechanism at work here is attributed to BPLC lattice distortion by the combined DC (Edc)+ photorefractive space-charge (Ephoto) fields, in addition to the DC + optical field induced effects reported in previous studies of dye-doped system. The first order diffraction efficiency of ∼2×10-3 and beam coupling gain of over 2% are observed in a 55 μm thick sample with input laser beam power of 5 mW at an applied DC voltage of 160 V. The effective nonlinear index coefficient n2 of BPLC-C60 is measured to be on the order of 10-2  cm2/W, which is slightly lower than their NLC counterparts. Owing to the isotropy of BPLC optical properties, these effects can be observed with more relaxed requirements on the laser polarizations, directions of incidence, and sample orientations. PMID:26696174

  15. Positron annihilation study of graphite, glassy carbon and C60/C70 fullerene

    International Nuclear Information System (INIS)

    ACAR (Angular Correlation of Annihilation Radiation) and positron lifetime measurements have been made on, HOPG (Highly Oriented Pyrolytic Graphite), isotropic fine-grained graphite, glassy carbons and C60/C70 powder. HOPG showed marked bimodality along the c-axis and anisotropy in ACAR momentum distribution, which stem from characteristic annihilation between 'interlayer' positrons and π-electrons in graphite. ACAR curves of the isotropic graphite and glassy carbons are even narrower than that of HOPG perpendicular to the c-axis. Positron lifetime of 420 and 390 - 480 psec, much longer than that of 221 psec in HOPG, were observed for the isotropic graphite and glassy carbons respectively, which are due to positron trapping in structural voids in them. Positron lifetime and ACAR width (FWHM) can be well correlated to void sizes (1.7 to 5.0 nm) of glassy carbons which have been determined by small angle neutron (SAN) scattering measurements. ACAR curves and positron lifetime of C60/C70 powder agree well with those of glassy carbons. This shows that positron wave functions extend, as in the voids of glassy carbons, much wider than open spaces of the octahedral interstices of the face-centered cubic (FCC) structure of C60 crystal and strongly suggests positron trapping in the 'soccer ball' vacancy. Possible positron states in the carbon materials are discussed with a simple model of void volume-trapping. Preliminary results on neutron irradiation damage in HOPG are also presented. (author)

  16. Target Plate Material Influence on Fullerene-C60 Laser Desorption/Ionization Efficiency

    Science.gov (United States)

    Zeegers, Guido P.; Günthardt, Barbara F.; Zenobi, Renato

    2016-04-01

    Systematic laser desorption/ionization (LDI) experiments of fullerene-C60 on a wide range of target plate materials were conducted to gain insight into the initial ion formation in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. The positive and negative ion signal intensities of precursor, fragment, and cluster ions were monitored, varying both the laser fluence (0-3.53 Jcm-2) and the ion extraction delay time (0-950 ns). The resulting species-specific ion signal intensities are an indication for the ionization mechanisms that contribute to LDI and the time frames in which they operate, providing insight in the (MA)LDI primary ionization. An increasing electrical resistivity of the target plate material increases the fullerene-C60 precursor and fragment anion signal intensity. Inconel 625 and Ti90/Al6/V4, both highly electrically resistive, provide the highest anion signal intensities, exceeding the cation signal intensity by a factor ~1.4 for the latter. We present a mechanism based on transient electrical field strength reduction to explain this trend. Fullerene-C60 cluster anion formation is negligible, which could be due to the high extraction potential. Cluster cations, however, are readily formed, although for high laser fluences, the preferred channel is formation of precursor and fragment cations. Ion signal intensity depends greatly on the choice of substrate material, and careful substrate selection could, therefore, allow for more sensitive (MA)LDI measurements.

  17. Transformation-deformation bands in C60 after the treatment in a shear diamond anvil cell

    Science.gov (United States)

    Kulnitskiy, B. A.; Blank, V. D.; Levitas, V. I.; Perezhogin, I. A.; Popov, M. Yu; Kirichenko, A. N.; Tyukalova, E. V.

    2016-04-01

    The C60 fullerene has been investigated by high-resolution transmission electron microscopy and electron energy loss spectroscopy in a shear diamond anvil cell after applying pressure and shear deformation treatment of fcc phase. Shear transformation-deformation bands are revealed consisting of shear-strain-induced nanocrystals of linearly polymerized fullerene and polytypes, the triclinic, monoclinic, and hcp C60, fragments of amorphous structures, and voids. Consequently, after pressure release, the plastic strain retains five high pressure phases, which is potentially important for their engineering applications. Localized shear deformation initially seems contradictory because high pressure phases of C60 are stronger than the initial low pressure phase. However, this was explained by transformation-induced plasticity during localized phase transformations. It occurs due to a combination of applied stresses and internal stresses from a volume reduction during phase transformations. Localized phase transformations and plastic shear deformation promote each other, which produce positive mechanochemical feedback and cascading transformation-deformation processes. Since the plastic shear in a band is much larger than is expected based on the torsion angle, five phase transformations occur in the same region with no transformation outside the band. The results demonstrate that transformation kinetics cannot be analyzed in terms of prescribed shear, and methods to measure local shear should be developed.

  18. Effect of substrate temperature on the spin transport properties in C60-based spin valves.

    Science.gov (United States)

    Li, Feng

    2013-08-28

    We report the effect of the substrate temperature on the magnetoresistance (MR) of C60-based spin-valve (SV) devices with the sandwich configuration of La0.67Sr0.33MnO3 (LSMO)/C60/cobalt (Co). The C60 interlayer deposited at different substrate temperatures resulted in four types of devices. We observed that all types of devices showed a monotonic increase in their MR ratio with the substrate temperature. Interestingly, an especially large MR (|-28.5%|) was obtained in the device fabricated at a higher substrate temperature, whereas for the other types of devices, the MR magnitudes were about a few percent. On the basis of the I-V measurements as well as SEM and AFM characteristics, we have found that the higher substrate temperature can cause many pits and hollows in the organic film, and these pits will increase the tunneling probability of spin-polarized carriers from one ferromagnetic electrode to the other. PMID:23895328

  19. Possible light-induced superconductivity in K3C60 at high temperature.

    Science.gov (United States)

    Mitrano, M; Cantaluppi, A; Nicoletti, D; Kaiser, S; Perucchi, A; Lupi, S; Di Pietro, P; Pontiroli, D; Riccò, M; Clark, S R; Jaksch, D; Cavalleri, A

    2016-02-25

    The non-equilibrium control of emergent phenomena in solids is an important research frontier, encompassing effects such as the optical enhancement of superconductivity. Nonlinear excitation of certain phonons in bilayer copper oxides was recently shown to induce superconducting-like optical properties at temperatures far greater than the superconducting transition temperature, Tc (refs 4-6). This effect was accompanied by the disruption of competing charge-density-wave correlations, which explained some but not all of the experimental results. Here we report a similar phenomenon in a very different compound, K3C60. By exciting metallic K3C60 with mid-infrared optical pulses, we induce a large increase in carrier mobility, accompanied by the opening of a gap in the optical conductivity. These same signatures are observed at equilibrium when cooling metallic K3C60 below Tc (20 kelvin). Although optical techniques alone cannot unequivocally identify non-equilibrium high-temperature superconductivity, we propose this as a possible explanation of our results. PMID:26855424

  20. First prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms

    CERN Document Server

    De, Ruma; Madjet, Mohamed E; Manson, Steven T; Chakraborty, Himadri S

    2015-01-01

    Considering the photoionization of Ar@C60 and Kr@C60 endofullerenes, the decay of C60 innershell excitations through the outershell continuum of the confined atom via the inter-Coulombic decay (ICD) pathway is detailed. Excitations to atom-C60 hybrid states demonstrate coherence between ICD and electron-transfer mediated decay (ETMD). This should be the dominant above-threshold decay process for a variety of confined systems, and the strength of these resonances is such that they should be amenable for study by photoelectron spectroscopy.

  1. Study on the Interaction Between C60 Bisadducts and Cyclic Porphyrin Dimer%C60二取代化合物与环状二卟啉相互作用研究

    Institute of Scientific and Technical Information of China (English)

    翁俊迎; 赵威; 章应辉

    2014-01-01

    通过紫外-可见吸收光谱研究了环状二卟啉与trans-2,tr ans-3,trans-4和e型4种吡咯烷二取代C60衍生物(bis-C60)异构体之间的弱相互作用.研究表明,吡咯烷取代基团的引入使富勒烯与二卟啉的结合常数按C60>单取代C60>二取代C60的顺序降低.4种b is-C60与二卟啉的结合常数变化顺序为trans-2>trans-3≈trans-4>e,表明2个取代基间的相对位置对二取代C60与环状二卟啉间作用有一定影响,分析认为主、客体分子间空间位阻效应的差异是导致这一变化的主要原因.以trans-3 bis-C60/二卟啉复合物为代表,通过密度泛函理论模拟了其几何结构和吸收光谱.

  2. Infrared spectroscopy of small-molecule endofullerenes

    CERN Document Server

    Rõõm, T; Ge, Min; Hüvonen, D; Nagel, U; Mamone, S; Levitt, M H; Carravetta, M; Chen, J Y -C; Lei, Xuegong; Turro, N J; Murata, Y; Komatsu, K

    2013-01-01

    Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion becomes quantized and is correlated with its rotations. We applied infrared spectroscopy to study the dynamics of hydrogen isotopologs H$_2$, D$_2$ and HD incarcerated in C$_{60}$. The translational and rotational modes appear as side bands to the hydrogen vibrational mode in the mid infrared part of the absorption spectrum. Because of the large mass difference of hydrogen and C$_{60}$ and the high symmetry of C$_{60}$ the problem is identical to a problem of a vibrating rotor moving in a three-dimensional spherical potential. The translational motion within the C$_{60}$ cavity breaks the inversion symmetry and induces optical activity of H$_2$. We derive potential, rotational, vibrational and dipole moment parameters from the analysis of the infrared absorption spectra. Our ...

  3. Confirming a predicted selection rule in inelastic neutron scattering spectroscopy: the quantum translator-rotator H2 entrapped inside C60.

    Science.gov (United States)

    Xu, Minzhong; Jiménez-Ruiz, Mónica; Johnson, Mark R; Rols, Stéphane; Ye, Shufeng; Carravetta, Marina; Denning, Mark S; Lei, Xuegong; Bačić, Zlatko; Horsewill, Anthony J

    2014-09-19

    We report an inelastic neutron scattering (INS) study of a H2 molecule encapsulated inside the fullerene C60 which confirms the recently predicted selection rule, the first to be established for the INS spectroscopy of aperiodic, discrete molecular compounds. Several transitions from the ground state of para-H2 to certain excited translation-rotation states, forbidden according to the selection rule, are systematically absent from the INS spectra, thus validating the selection rule with a high degree of confidence. Its confirmation sets a precedent, as it runs counter to the widely held view that the INS spectroscopy of molecular compounds is not subject to any selection rules. PMID:25279623

  4. Multiscale Simulation and Modeling of Multilayer Heteroepitactic Growth of C60 on Pentacene.

    Science.gov (United States)

    Acevedo, Yaset M; Cantrell, Rebecca A; Berard, Philip G; Koch, Donald L; Clancy, Paulette

    2016-03-29

    We apply multiscale methods to describe the strained growth of multiple layers of C60 on a thin film of pentacene. We study this growth in the presence of a monolayer pentacene step to compare our simulations to recent experimental studies by Breuer and Witte of submonolayer growth in the presence of monolayer steps. The molecular-level details of this organic semiconductor interface have ramifications on the macroscale structural and electronic behavior of this system and allow us to describe several unexplained experimental observations for this system. The growth of a C60 thin film on a pentacene surface is complicated by the differing crystal habits of the two component species, leading to heteroepitactical growth. In order to probe this growth, we use three computational methods that offer different approaches to coarse-graining the system and differing degrees of computational efficiency. We present a new, efficient reaction-diffusion continuum model for 2D systems whose results compare well with mesoscale kinetic Monte Carlo (KMC) results for submonolayer growth. KMC extends our ability to simulate multiple layers but requires a library of predefined rates for event transitions. Coarse-grained molecular dynamics (CGMD) circumvents KMC's need for predefined lattices, allowing defects and grain boundaries to provide a more realistic thin film morphology. For multilayer growth, in this particularly suitable candidate for coarse-graining, CGMD is a preferable approach to KMC. Combining the results from these three methods, we show that the lattice strain induced by heteroepitactical growth promotes 3D growth and the creation of defects in the first monolayer. The CGMD results are consistent with experimental results on the same system by Conrad et al. and by Breuer and Witte in which C60 aggregates change from a 2D structure at low temperature to 3D clusters along the pentacene step edges at higher temperatures. PMID:26937559

  5. Multiscale Simulation and Modeling of Multilayer Heteroepitactic Growth of C60 on Pentacene.

    Science.gov (United States)

    Acevedo, Yaset M; Cantrell, Rebecca A; Berard, Philip G; Koch, Donald L; Clancy, Paulette

    2016-03-29

    We apply multiscale methods to describe the strained growth of multiple layers of C60 on a thin film of pentacene. We study this growth in the presence of a monolayer pentacene step to compare our simulations to recent experimental studies by Breuer and Witte of submonolayer growth in the presence of monolayer steps. The molecular-level details of this organic semiconductor interface have ramifications on the macroscale structural and electronic behavior of this system and allow us to describe several unexplained experimental observations for this system. The growth of a C60 thin film on a pentacene surface is complicated by the differing crystal habits of the two component species, leading to heteroepitactical growth. In order to probe this growth, we use three computational methods that offer different approaches to coarse-graining the system and differing degrees of computational efficiency. We present a new, efficient reaction-diffusion continuum model for 2D systems whose results compare well with mesoscale kinetic Monte Carlo (KMC) results for submonolayer growth. KMC extends our ability to simulate multiple layers but requires a library of predefined rates for event transitions. Coarse-grained molecular dynamics (CGMD) circumvents KMC's need for predefined lattices, allowing defects and grain boundaries to provide a more realistic thin film morphology. For multilayer growth, in this particularly suitable candidate for coarse-graining, CGMD is a preferable approach to KMC. Combining the results from these three methods, we show that the lattice strain induced by heteroepitactical growth promotes 3D growth and the creation of defects in the first monolayer. The CGMD results are consistent with experimental results on the same system by Conrad et al. and by Breuer and Witte in which C60 aggregates change from a 2D structure at low temperature to 3D clusters along the pentacene step edges at higher temperatures.

  6. Probing photoelectron multiple interferences via Fourier spectroscopy in energetic photoionization of Xe-C60

    International Nuclear Information System (INIS)

    Considering the photoionization of the Xe-C60 endohedral compound, we study in detail the ionization cross sections of various levels of the system at energies higher than the plasmon resonance region. Five classes of single-electron levels are identified depending on their spectral character. Each class engenders distinct oscillations in the cross section, emerging from the interference between active ionization modes specific to that class. Analysis of the cross sections based on their Fourier transforms unravels oscillation frequencies that carry unique fingerprints of the emitting level.

  7. Photochemical reduction of water-soluble C60 derivatives (EPR study)

    International Nuclear Information System (INIS)

    The photochemical reduction of three bis-functionalized C60 derivatives resulted in the formation of a single radical product, characterized by relatively narrow EPR line (gM = 2.0007, pp < 0.02 mT). In the irradiated aqueous solutions containing L-ascorbic acid, in the addition to the EPR line related to bis-adduct mono-anion, also 6-line EPR spectrum of ascorbyl radical was observed. Consequently, the photoinduced formation of ascorbyl radical was attributed to the intermolecular quenching of fullerenes excited states. (authors)

  8. Kinetic energy distributions of fragment ions in collisions of energetic heavy ions with C60

    International Nuclear Information System (INIS)

    Mass distributions of fragment ions of C60 produced in collisions with energetic heavy ions have been measured by means of time-of-flight (TOF) method. From the peak profile analysis, initial kinetic energy distributions (KED) of fragment ions were obtained. KED were investigated for three different projectiles. For all fragment ions except for C1+, KED peaked at a few eV kinetic energies. KED of C1+ was found to have a double-peak structure, indicating that the C1+ ions were produced through two different mechanisms. Also, it was found that the mean kinetic energies had strong correlation with electronic stopping cross-section. (author)

  9. Enhanced charge transfer by phenyl groups at a rubrene/C60 interface.

    Science.gov (United States)

    Mou, Weiwei; Ohmura, Satoshi; Hattori, Shinnosuke; Nomura, Ken-ichi; Shimojo, Fuyuki; Nakano, Aiichiro

    2012-05-14

    Exciton dynamics at an interface between an electron donor, rubrene, and a C(60) acceptor is studied by nonadiabatic quantum molecular dynamics simulation. Simulation results reveal an essential role of the phenyl groups in rubrene in increasing the charge-transfer rate by an order-of-magnitude. The atomistic mechanism of the enhanced charge transfer is found to be the amplification of aromatic breathing modes by the phenyl groups, which causes large fluctuations of electronic excitation energies. These findings provide insight into molecular structure design for efficient solar cells, while explaining recent experimental observations. PMID:22583307

  10. Optical response of C60 fullerene from a Time Dependent Thomas Fermi approach

    CERN Document Server

    Palade, D I

    2014-01-01

    We study the collective electron dynamics in C60 clusters within the Time Dependent Thomas Fermi method in the frame of jellium model. The results regarding the optical spectrum are in good agreement with the experimental data, our simulations being able to reproduce both resonances from 20eV and 40eV . We compare also, the results with those from other theoretical approaches and investigate the implications of quantum effects including exchange-correlation corrections, or gradient corrections from a Weizsacker term. The nature of the second resonance is studied using transition densities and phase analysis and interpreted as being a collective surface plasmon

  11. Preparation and Expansion Properties Analysis of C60 Expansive Self-compacting Concrete

    Directory of Open Access Journals (Sweden)

    Jia Li-li

    2016-01-01

    Full Text Available Concrete Design of concrete filled steel tube should not only meet the requirements of self-compacting, but also need suitable expansion properties. On the basis of working performance requirement, study impact of expansive agent on concrete working performance, strength and expansion properties, preparation of C60 concrete filled steel to meet the self-compacting and expansion properties. Expander should not be too much, otherwise working performance and strength will be affected. Meanwhile study the correlation between restrained expansion and free expansion of expansive concrete, and analyze the mechanism of expansive concrete.

  12. Toxicity and bioaccumulation of xenobiotic organic compounds in the presence of aqueous suspensions of aggregates of nano-C60

    DEFF Research Database (Denmark)

    Baun, Anders; Sørensen, Sara Nørgaard; Rasmussen, R.F.;

    2008-01-01

    The potential of C60-nanoparticles (Buckminster fullerenes) as contaminant carriers in aqueous systems was studied in a series of toxicity tests with algae (Pseudokirchneriella subcapitata) and crustaceans (Daphnia magna). Four common environmental contaminants (atrazine, methyl parathion...... in 4-days-old D. magna was studied with and without addition of C60 in aqueous suspensions. It was found that 85% of the added phenanthrene sorbed to C60-aggregates >200nm whereas about 10% sorption was found for atrazine, methyl parathion, and pentachlorophenol. In algal tests, the presence of C60...... as water phase concentrations. Thus, results from both toxicity tests show that phenanthrene sorbed to C60-aggregates is available for the organisms. For atrazine and methyl parathion no statistically significant differences in toxicities could be observed in algal and daphnid tests as a result...

  13. Picosecond to millisecond photoexcitation dynamics in blends of C 60 with poly( p-phenylene vinylene) polymers

    Science.gov (United States)

    Frolov, S. V.; Lane, P. A.; Ozaki, M.; Yoshino, K.; Vardeny, Z. V.

    1998-04-01

    We compare photoexcitation dynamics in films of pristine and C 60-mixed 2,5-dioctyloxy poly( p-phenylene vinylene) (DOO-PPV) using ps transient and cw photoinduced absorption (PA), and PA-detected magnetic resonance (PADMR). We conclude that C 60 doping is relatively inefficient in DOO-PPV. Consequently, the instantaneous exciton photogeneration yield remains high (close to 1) even at high C 60 concentrations. However, as the C 60 concentration increases up to 10 molar percent, the stimulated emission lifetime and cw photoluminescence intensity decrease together by about an order of magnitude due to dissociation of the singlet excitons at C 60 related defect centers into intrachain polaron pairs, which were identified by PADMR.

  14. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes.

    Science.gov (United States)

    Martínez, Juan Pablo; Vummaleti, Sai Vikrama Chaitanya; Falivene, Laura; Nolan, Steven P; Cavallo, Luigi; Solà, Miquel; Poater, Albert

    2016-05-01

    Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts. PMID:27059290

  15. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60Fullerenes

    KAUST Repository

    Martínez, Juan Pablo

    2016-04-10

    Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes.

    Science.gov (United States)

    Martínez, Juan Pablo; Vummaleti, Sai Vikrama Chaitanya; Falivene, Laura; Nolan, Steven P; Cavallo, Luigi; Solà, Miquel; Poater, Albert

    2016-05-01

    Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts.

  17. A First Principle Comparative Study on Chemisorption of H2 on C60, C80, and Sc3N@C80 in Gas Phase and Chemisorption of H2 on Solid Phase C60

    Directory of Open Access Journals (Sweden)

    Hongtao Wang

    2014-01-01

    Full Text Available The chemisorptions of H2 on fullerenes C60 and C80, endofullerene Sc3C@C80 and solid C60 were comparatively studied. A chain reaction mechanism for dissociative adsorption of H2 on solid C60 is proposed under high pressure. The breaking of H–H bond is concerted with the formation of two C–H bonds on two adjacent C60 in solid phase. The adsorption process is facilitated by the application of high pressure. The initial H2 adsorption on two adjacent C60 gives a much lower barrier 1.36 eV in comparison with the barrier of adsorption on a single C60 (about 3.0 eV. As the stereo conjugate aromaticity of C60 is destructed by the initial adsorption, some active sites are created. Hence the successive adsorption becomes easier with much low barriers (0.6 eV. In addition, further adsorption can create new active sites for the next adsorption. Thus, a chain reaction path is formed with the initial adsorption dominating the whole adsorption process.

  18. Strong-field effects in the photo-emission spectrum of the C$_{60}$ fullerene

    CERN Document Server

    Gao, Cong-Zhang; Kluepfel, Peter; Meier, Chris; Reinhard, Paul-Gerhard; Suraud, Eric

    2016-01-01

    Considering C$_{60}$ as a model system for describing field emission from the extremity of a carbon nanotip, we explore electron emission from this fullerene excited by an intense, near-infrared, few-cycle laser pulse ($10^{13}$-$10^{14}~{\\rm W/cm}^2$, 912 nm, 8-cycle). To this end, we use time-dependent density functional theory augmented by a self-interaction correction. The ionic background of C$_{60}$ is described by a soft jellium model. Particular attention is paid to the high energy electrons. Comparing the spectra at different emission angles, we find that, as a major result of this study, the photoelectrons are strongly peaked along the laser polarization axis forming a highly collimated electron beam in the forward direction, especially for the high energy electrons. Moreover, the high-energy plateau cut-off found in the simulations agrees well with estimates from the classical three-step model. We also investigate the build-up of the high-energy part of a photoelectron spectrum by a time-resolved a...

  19. Comprehensive studies of response characteristics of organic photodetectors based on rubrene and C60

    Science.gov (United States)

    Yang, Dezhi; Xu, Kai; Zhou, Xiaokang; Wang, Yanping; Ma, Dongge

    2014-06-01

    We studied the transient response characteristics of organic photodetectors composing of high mobility materials of rubrene and C60, respectively, as donor and acceptor. It was found that the response speed was limited by the delay time of both exciton diffusion and transit, and an anomalous phenomenon that the bandwidth decreases as the reverse bias increases was found for the first time. The investigation of frequency dependence at different device structures and light excitations demonstrated that the light absorption of rubrene prevents the photodetector from obtaining a fast response. With the help of magnetic field effect study, it was clearly elucidated that the slow diffusion time of the long lifetime triplet excitons generated from singlet fission in rubrene limited the bandwidth of the device. Moreover, the simulation of the response of photodetector under transient and steady state by exciton transport-diffusion equation showed that the exciton dissociation efficiency in rubrene increases more quickly than that in C60, which should account for the negative dependence of bandwidth on the reverse bias in rubrene-based device.

  20. Modelling of C2 addition route to the formation of C60

    CERN Document Server

    Khan, Sabih D

    2016-01-01

    To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C2 addition leading to C60 was modelled and three main routes, i.e. cyclic ring growth, pentagon and fullerene road, were studied. The growth starts with linear chains and, at n = 10, ring structures begins to dominate. The rings continue to grow and, at some point n > 30, they transform into close-cage fullerenes and the growth is shown to progress by the fullerene road until C60 is formed. The computer simulations predict a transition from a C38 ring to fullerene. Other growth mechanisms could also occur in the energetic environment commonly encountered in fullerene synthesis, but our purpose was to identify a minimal energy route which is the most probable structure. Our results also indicate that, at n = 20, the corannulene structure is energetically more stable than the corresponding fullerene and graphene sheet, however a ring str...

  1. Voltammetric determination of adenosine and guanosine using fullerene-C(60)-modified glassy carbon electrode.

    Science.gov (United States)

    Goyal, Rajendra N; Gupta, Vinod K; Oyama, Munetaka; Bachheti, Neeta

    2007-02-28

    A fullerene-C(60)-modified glassy carbon electrode (GCE) is used for the simultaneous determination of adenosine and guanosine by differential pulse voltammetry. Compared to a bare glassy carbon electrode, the modified electrode exhibits an apparent shift of the oxidation potentials in the cathodic direction and a marked enhancement in the voltammetric peak current response for both the biomolecules. Linear calibration curves are obtained over the concentration range 0.5muM-1.0mM in 0.1M phosphate buffer solution at pH 7.2 with a detection limit of 3.02x10(-7)M and 1.45x10(-7)M for individual determination of adenosine and guanosine, respectively. The interference studies showed that the fullerene-C(60)-modified glassy carbon electrode exhibited excellent selectivity in the presence of hypoxanthine, xanthine, uric acid and ascorbic acid. The proposed procedure was successfully applied to detect adenosine and guanosine in human blood plasma and urine, without any preliminary pre-treatment. PMID:19071420

  2. Extraction and HPLC- UV Analysis of C60, C70, and [6,6]-phenyl C61-butyric acid methyl ester in Synthetic and Natural Waters

    Science.gov (United States)

    Studies have shown that C60 fullerene can form stable colloidal suspensions in water that result in C60 aqueous concentrations many orders of magnitude above C60's aqueous solubility; however, quantitative methods for the analysis of C60 and other fullerenes in environmental medi...

  3. Molecular self-healing mechanisms between C60-fullerene and anthracene unveiled by Raman and two-dimensional correlation spectroscopy.

    Science.gov (United States)

    Geitner, R; Kötteritzsch, J; Siegmann, M; Fritzsch, R; Bocklitz, T W; Hager, M D; Schubert, U S; Gräfe, S; Dietzek, B; Schmitt, M; Popp, J

    2016-07-21

    The self-healing polymer P(LMA-co-MeAMMA) crosslinked with C60-fullerene has been studied by FT-Raman spectroscopy in combination with two-dimensional (2D) correlation analysis and density functional theory calculations. To unveil the molecular changes during the self-healing process mediated by the Diels-Alder equilibrium between 10-methyl-9-anthracenyl groups and C60-fullerene different anthracene-C60-fullerene adducts have been synthesized and characterized by time-, concentration- and temperature-dependent FT-Raman measurements. The self-healing process could be monitored via the C60-fullerene vibrations at 270, 432 and 1469 cm(-1). Furthermore, the detailed analysis of the concentration-dependent FT-Raman spectra point towards the formation of anthracene-C60-fullerene adducts with an unusual high amount of anthracene bound to C60-fullerene in the polymer film, while the 2D correlation analysis of the temperature-dependent Raman spectra suggests a stepwise dissociation of anthracene-C60-fullerene adducts, which are responsible for the self-healing of the polymer. PMID:27327116

  4. Application of the Correlation Method to Vibrational Spectra of C60 and Other Fullerenes: Predicting the Number of IR- and Raman-Active Bands

    Science.gov (United States)

    Nakamoto, Kazuo; McKinney, Michael A.

    2000-06-01

    The C60 molecule (Buckyball/soccer ball) exhibits only 4 IR and 10 Raman bands although it possesses 174 (3 x 60 - 6) normal vibrations. This striking reduction in the number of observed bands is evidently due to the molecule's extremely high symmetry (Ih point group). First, the 120 symmetry elements of its truncated icosahedral structure are identified and the local (site) symmetry of the carbon atoms (Cc) is determined. Use of molecular models greatly facilitates the process in determining the local and molecular symmetries. Then the correlation method is used to derive a table that classifies the 174 normal vibrations into the respective symmetry species of the Ih point group. In this method, symmetry properties of atomic displacements in terms of the local point group (Cc) are correlated with those in terms of the molecular point group (Ih). After the normal vibrations are classified into respective symmetry species, the numbers of IR- and Raman-active vibrations can be determined by the symmetry selection rules for IR and Raman spectra. The vibrational spectra of C60 and C70 (rugby ball) are analyzed by the above procedure, and the results obtained for C28, C32, C50, and dodecahedrane are provided.

  5. Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

    KAUST Repository

    Tong, Jing

    2011-05-01

    Fullerene, the third allotrope of carbon, has been referred to as a "radical sponge" because of its powerful radical scavenging activities. However, the hydrophobicity and toxicity associated with fullerene limits its application as a therapeutic antioxidant. In the present study, we sought to overcome these limitations by generating water-soluble nanoformulations of fullerene (C(60)). Fullerene (C(60)) was formulated with poly(N-vinyl pyrrolidine) (PVP) or poly(2-alkyl-2-oxazoline)s (POx) homopolymer and random copolymer to form nano-complexes. These C(60)-polymer complexes were characterized by UV-vis spectroscopy, infrared spectroscopy (IR), dynamic light scattering (DLS), atomic force microscopy (AFM) and transmission electron microscopy (TEM). Cellular uptake and intracellular distribution of the selected formulations in catecholaminergic (CATH.a) neurons were examined by UV-vis spectroscopy, immunofluorescence and immunogold labeling. Electron paramagnetic resonance (EPR) spectroscopy was used to determine the ability of these C(60)-polymer complexes to scavenge superoxide. Their cytotoxicity was evaluated in three different cell lines. C(60)-POx and C(60)-PVP complexes exhibited similar physicochemical properties and antioxidant activities. C(60)-poly(2-ethyl-2-oxazoline) (PEtOx) complex, but not C(60)-PVP complex, were efficiently taken up by CATH.a neurons and attenuated the increase in intra-neuronal superoxide induced by angiotensin II (Ang II) stimulation. These results show that C(60)-POx complexes are non-toxic, neuronal cell permeable, superoxide scavenging antioxidants that might be promising candidates for the treatment of brain-related diseases associated with increased levels of superoxide.

  6. Structural organization of C60 fullerene, doxorubicin, and their complex in physiological solution as promising antitumor agents

    International Nuclear Information System (INIS)

    Specific features of structural self-organization of C60 fullerene (1 nm size range), antitumor antibiotic doxorubicin (Dox) and their complex in physiological solution (0.9 % NaCl) have been investigated by means of atomic-force microscopy, dynamic light scattering, and small-angle X-ray scattering. Significant ordering of the mixed system, C60 + Dox, was observed, suggesting the complexation between these drugs, and giving insight into the mechanism of enhancement of Dox antitumor effect on simultaneous administration with C60 fullerene

  7. Attosecond time delay in the photoionization of endohedral atoms A@C$_{60}$: A new probe of confinement resonances

    CERN Document Server

    Deshmukh, P C; Saha, S; Kheifets, A S; Dolmatov, V K; Manson, S T

    2014-01-01

    The effects of confinement resonances on photoelectron group delay (Wigner time delay) following ionization of an atom encapsulated inside a C$_{60}$ cage have been studied theoretically using both relativistic and non-relativistic random phase approximations. The results indicate clearly the resonant character of the confinement oscillations in time delay of the $4d$ shell of Xe@C$_{60}$ and present a most direct manifestation of Wigner time delay. These oscillations were missed in a previous theoretical investigation of Ar@C$_{60}$ [PRL 111, 203003 (2013)

  8. Discussion on the Design and Application of the Proportion of C60 High Performance Concrete%C60高性能混凝土配合比设计与应用探讨

    Institute of Scientific and Technical Information of China (English)

    孟剑波

    2014-01-01

    C60 high performance concrete is widely used in current engineering construction, for it is concrete of good pe-rformance, which is significant to improve the level of quality engineering. In this paper, combining with practical cases, the author discusses the mix design and application of C60 high performance concrete.%C60高性能混凝土是当前工程建设中应用广泛的混凝土,该种类的混凝土性能优良,对于提升工程的质量水平具有重要意义。本文结合实际案例,探讨了 C60高性能混凝土的配合比设计和应用。

  9. Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

    KAUST Repository

    Yang, Bing

    2014-12-04

    Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism.

  10. Preparation and EPR characterization of N@C60 and N@C70 based peapods

    Science.gov (United States)

    Corzilius, B.; Gembus, A.; Weiden, N.; Dinse, K.-P.

    2005-09-01

    Using the quartet spin of encased nitrogen atoms as an electron paramagnetic resonance (EPR) probe, it is possible to examine the fullerene/nanotube interactions in a peapod. A purification method is developed which allows low temperature filling of nanotubes with endohedral fullerenes. The paramagnetic impurities of undoped single wall carbon nanotubes (SWNT) are characterized via EPR resulting in a broad superparamagnetic signal of the remaining catalyst particles and a rather narrow signal of carbonaceous material. Comparison of EPR spectra of several nitrogen endohedral doped peapods with their analogues obtained in a solid fullerene matrix shows a significant broadening of N@C60 and N@C70 EPR signals. This broadening is related to a non-vanishing zero-field splitting caused by deformation of the fullerene cage upon encapsulation.

  11. Transmission secondary ion mass spectrometry using 5 MeV C60+ ions

    Science.gov (United States)

    Nakajima, K.; Nagano, K.; Suzuki, M.; Narumi, K.; Saitoh, Y.; Hirata, K.; Kimura, K.

    2014-03-01

    In the secondary ion mass spectrometry (SIMS), use of cluster ions has an advantage of producing a high sensitivity of intact large molecular ions over monatomic ions. This paper presents further yield enhancement of the intact biomolecular ions by measuring the secondary ions emitted in the forward direction. Phenylalanine amino acid films deposited on self-supporting thin Si3N4 films were bombarded with 5 MeV C60 ions. Secondary ions emitted in the forward and backward directions were measured. The yield of intact phenylalanine molecular ions emitted in the forward direction is significantly enhanced compared to the backward direction while fragment ions are suppressed. This suggests a large potential of using transmission cluster ion SIMS for the analysis of biological materials.

  12. Plasma and Gaseous Nitrocarburizing of C60W Steel for Tribological Applications

    Institute of Scientific and Technical Information of China (English)

    M.Mirjani; F. Ashrafizadeh; A. Shafyei

    2004-01-01

    A comparison has been made between plasma and gas nitrocarburizing processes for C60W steel in terms of structural features of the layers and the tribological properties of the specimens. Gaseous treatments were performed in a sealed quench industrial furnace in optimized process cycles. For plasma nitrocarburizing, a semi - industrial size unit was operated at a range of process parameters. Experimental results indicate that increasing the treatment time increases the thickness of the compound layer but lowers the wear resistance. Plasma treatment produced a more effective case depth compared with gaseous process, providing a better uniformity. Analysis of X-ray diffraction patterns indicated that the compound layer in gas nitrocarburizing consisted of both ε and γ' phases, whereas in plasma nitrocarburizing the ε phase was not detected.

  13. Intensity-dependent equivalent circuit parameters of organic solar cells based on pentacene and C60

    Science.gov (United States)

    Yoo, Seunghyup; Domercq, Benoit; Kippelen, Bernard

    2005-05-01

    We present studies of the current-voltage characteristics of organic solar cells based on heterojunctions of pentacene and C60 as a function of illumination intensity. The photovoltaic response at a given illumination level is parameterized and modeled using the equivalent circuit model developed for inorganic pn-junction solar cells. Reduction in shunt resistance and increase in diode reverse saturation current density are observed upon increase of the light intensity. We demonstrate that this effect can be modeled by a refined equivalent circuit model that contains an additional shunt resistance and an additional diode the properties of which are functions of the light intensity. The effects of these additional components on the overall photovoltaic performance are discussed.

  14. Tandem white organic light-emitting diodes adopting a C60:rubrene charge generation layer

    Science.gov (United States)

    Bi, Wen-Tao; Wu, Xiao-Ming; Hua, Yu-Lin; Sun, Jin-E.; Xiao, Zhi-Hui; Wang, Li; Yin, Shou-Gen

    2014-01-01

    Organic bulk heterojunction fullerence (C60) doped 5, 6, 11, 12-tetraphenylnaphthacene (rubrene) as the high quality charge generation layer (CGL) with high transparency and superior charge generating capability for tandem organic light emitting diodes (OLEDs) is developed. This CGL shows excellent optical transparency about 90%, which can reduce the optical interference effect formed in tandem OLEDs. There is a stable white light emission including 468 nm and 500 nm peaks from the blue emitting layer and 620 nm peak from the red emitting layer in tandem white OLEDs. A high efficiency of about 17.4 cd/A and CIE coordinates of (0.40, 0.35) at 100 cd/m2 and (0.36, 0.34) at 1000 cd/m2 have been demonstrated by employing the developed CGL, respectively.

  15. Communication: The H2@C60 inelastic neutron scattering selection rule: Expanded and explained

    International Nuclear Information System (INIS)

    Recently [M. Xu et al., J. Chem. Phys. 139, 064309 (2013)], an unexpected selection rule was discovered for the title system, contradicting the previously held belief that inelastic neutron scattering (INS) is not subject to any selection rules. Moreover, the newly predicted forbidden transitions, which emerge only in the context of coupled H2 translation-rotation (TR) dynamics, have been confirmed experimentally. However, a simple physical understanding, e.g., based on group theory, has been heretofore lacking. This is provided in the present paper, in which we (1) derive the correct symmetry group for the H2@C60 TR Hamiltonian and eigenstates; (2) complete the INS selection rule, and show that the set of forbidden transitions is actually much larger than previously believed; and (3) evaluate previous theoretical and experimental results, in light of the new findings

  16. Photo excitation and laser detachment of C60 − anions in a storage ring

    DEFF Research Database (Denmark)

    Støchkel, Kristian; Andersen, Jens Ulrik

    2013-01-01

    We have studied the photo physics of C60 − anions in the electrostatic storage ring ELISA with ions produced in a plasma source and cooled and bunched in a He filled ion trap. A previous study using delayed electron detachment as a signal of resonance-enhanced multiphoton electron detachment...... of the threshold for s-wave detachment at 2.664 ± 0.005 eV, slightly lower than a recent value of the electron binding, 2.683 ± 0.008 eV, obtained from the energy spectrum of photo electrons. The detachment yield is observed to increase sharply for photon energies above a threshold at 2.78 eV, maybe caused...

  17. EFFECTS OF C60 FULLERENE — CISPLATIN COMPLEX ON HONEYBEE Apis mellifera L.

    Directory of Open Access Journals (Sweden)

    Kuznietsova H. M.

    2015-08-01

    Full Text Available The toxicity of С60 fullerene, traditional cytostatic cisplatin and С60 fullerene-cisplatin complex on honeybee Apis mellifera L. toxicity estimation test system was assessed. Water-soluble pristine C60 fullerenes were nontoxic for honeybee when consumed with the food in doses equivalent nontoxic and effective ones for mammalian. Cisplatin toxicity for honeybee in the doses exceed the same for mammalian in 2 times was observed as fallows: honeybee 56% death occurred after consumption of 60 mg/kg of bee weight. С60 fullerene-cisplatin complex proved to be more toxic for honeybee in comparison with free cisplatin and caused honeybee 50% lethality after consumption of 40 mg/kg bee weight.

  18. [Effect of fullerene C60 on free-radical induced lipid peroxidation processes in bronchial asthma].

    Science.gov (United States)

    Bobrova, N A; Mikitiuk, M V; Kutsenko, L A; Kaĭdashev, I P

    2012-01-01

    Lipids peroxidative oxidation as well as antioxidative enzymes superoxidedismutase and catalase activity state at the mice sensibilization with ovalbumine, its correction with fulleren FC60 as well as by its forms (FC60-OVA, mFC60 mFC60-OVA) modified and conjugated with ovalbumines have been studied. It has been demonstrated that the mice sensibilization with ovalbumin leads to the tissues peroxidative lipid oxidation processes enforcement as well as lowering antioxidative enzymes activity in lungs and spleen. Used different rulleren forms expressed antioxidative effect and modifying effect to antioxidative protection enzymes at a given pathology. The influence of fulleren FC 60 and its modified form (1,2-methanofulleren-C60)61-carbolacid was the mostly effective. The data recieved testify to the prospects of the fullerens further investigation as the potential medicines. PMID:23072122

  19. N-Block Separable Random Phase Approximation: Application to metal clusters and C60 fullerene

    CERN Document Server

    Palade, D I

    2015-01-01

    Starting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This ansatz simplifies the RPA eigenvalue problem to a finite, small dimensional system of equations which reduces the numerical effort. Associated dispersion relation and the normalization condition are derived for the new defined unknowns of the system. In contrast with the standard separable approach, the present formalism is able to describe more than one collective excitation even in the degenerate limit. The theoretical framework is applied to neutral and singly charged spherical sodium clusters and C60 fullerene with results in good agreement with full RPA calculations and experimental data.

  20. Wave-dispersed third-order nonlinear optical properties of C 60 thin films

    Science.gov (United States)

    Kajzar, F.; Taliani, C.; Danieli, R.; Rossini, S.; Zamboni, R.

    1994-01-01

    Results of wave-dispersed third harmonic generation measurements in sublimed C 60 thin films are reported and discussed within a three-level model. Two strong resonant enhancements in cubic susceptibility χ (3)(-3ω; ω, ω, ω) are observed. The first one, occurring at a fundamental wavelength of 1.3 μm with a χ (3)(-3ω; ω, ω, ω) maximum value of 6.1×10 -11 esu, is interpreted in terms of a two-photon resonance with the one-photon forbidden electronic T 1g level. The second resonance at 1.064 μm, with a maximum value of χ (3)(-3ω; ω, ω, ω)=8.2×10 -11 esu is interpreted as a three-photon resonance with the lowest one-photon allowed T 1u electronic level.

  1. The Dynamics and Structures of Adsorbed Surfaces

    DEFF Research Database (Denmark)

    Nielsen, M; Ellenson, W. D.; McTague, J. P.

    1978-01-01

    Reviews neutron scattering work performed on films of simple gas atoms and molecules adsorbed primarily on graphite surfaces. Exfoliated graphite substrates such as Grafoil were first used in this kind of measurements about five years ago and new results have been reported at an increasing pace. ...

  2. Photoionization of Xe inside C60: Atom-fullerene hybridization, giant cross-section enhancement, and correlation confinement resonances

    International Nuclear Information System (INIS)

    A theoretical study of the subshell photoionization of the Xe atom endohedrally confined in C60 is presented. Powerful hybridization of the Xe 5s state with the bottom edge of C60 π band is found that induces strong structures in the 5s ionization, causing the cross section to differ significantly from earlier results that omit this hybridization. The hybridization also affects the angular distribution asymmetry parameter of Xe 5p ionization near the Cooper minimum. The 5p cross section, on the other hand, is greatly enhanced by borrowing considerable oscillator strength from the C60 giant plasmon resonance via the atom-fullerene dynamical interchannel coupling. Beyond the C60 plasmon energy range the atomic subshell cross sections display confinement-induced oscillations in which, over the large 4d shape resonance region, the dominant 4d oscillations induce their ''clones'' in all degenerate weaker channels known as correlation confinement resonances.

  3. Establishment of structure-conductivity relationship for tris(2,2'-bipyridine) ruthenium ionic C(60) salts.

    Science.gov (United States)

    Hong, Jie; Shores, Matthew P; Elliott, C Michael

    2010-12-20

    Three ionic C(60) salts with [Ru(bpy)(3)](m+) (bpy = 2,2'-bipyridine) as cations were synthesized. The UV-vis-NIR spectra, XPS spectra, and elemental analysis have demonstrated their compositions: [Ru(bpy)(3)](2)(C(60)) (1), [Ru(bpy)(3)](C(60)) (2), and [Ru(bpy)(3)](C(60))(2) (3). Single crystals of polycrystalline compounds 1 and 2 were obtained as solvates. At room temperature, all three salts are semiconducting with the highest four-probe conductivity observed for compound 1 at ∼10 S m(-1). The electronic conduction mechanisms can be described appropriately by an electron hopping model in this immobilized polyvalent redox system. PMID:21070047

  4. Absorption and fluorescence spectra of C60 fullerene concentrated solutions in hexane and polystyrene at 77-300 K

    International Nuclear Information System (INIS)

    The locations of the 000-bands for S1 #60 solutions in hexane. It is shown that the profile of the S1 #00-band in the forbidden 11T1g #1Ag transition is explained by symmetry reduction in the C60+environment system due to the interaction of electrons with local phonons. The temperature coefficients of the red shift for the 256,3- and 328,3-nm bands of allowed 1T1u #1Ag transitions for C60 in hexane are equal to -1.45 and -0.46 cm-1@K-1, respectively. The peak and half-width values of the 337,2-nm band for C60 in polystyrene remain unchanged on cooling to 77 K. Absorption in the 700-800-nm region for concentrated hexane solutions of fullerene at 292 K results from the production of (C60)n-clusters. (authors)

  5. Synthesis of C60(O)3: an open-cage fullerene with a ketolactone moiety on the orifice.

    Science.gov (United States)

    Xin, Nana; Yang, Xiaobing; Zhou, Zishuo; Zhang, Jianxin; Zhang, Showxin; Gan, Liangbing

    2013-02-01

    Four isomers are currently known for the trioxygenated fullerene derivative C(60)(O)(3), three regioisomers with all of the oxygen addends as epoxy groups and the unstable ozonide isomer with a 1,2,3-trioxlane ring. Here we report the synthesis of an open-cage isomer for C(60)(O)(3) with a ketolactone moiety embedded into the fullerene skeleton through a three-step procedure mediated by fullerene peroxide chemistry. Two fullerene skeleton carbon-carbon bonds are cleaved in the process. The open-cage derivative C(60)(O)(3) can be converted back to C(60) through deoxygenation with PPh(3). Single crystal X-ray structure confirmed the open-cage structure. PMID:23311689

  6. Fullerene (C60)-based tumor-targeting nanoparticles with "off-on" state for enhanced treatment of cancer.

    Science.gov (United States)

    Shi, Jinjin; Wang, Binghua; Wang, Lei; Lu, Tingting; Fu, Yu; Zhang, Hongling; Zhang, Zhenzhong

    2016-08-10

    The traditional drug delivery systems always suffer from the unexpected drug release during circulation and the sluggish release of drug in target site. To address the problem, an "off-on" type drug delivery system with precise control was developed in this study. Doxorubicin (DOX) was covalently conjugated to fullerene (C60) nanoaggregates via a reactive oxygen species (ROS)-sensitive thioketal linker (C60-DOX NPs), and then the hydrophilic shell (Distearoyl-sn-glycero-3-phosphoethanolamine-PEG-CNGRCK2HK3HK11, DSPE-PEG-NGR) was attached to the outer surface of C60-DOX, giving it (C60-DOX-NGR NP) excellent stability in physiological solutions and active tumor-targeting capacity. C60-DOX-NGR NPs were able to entrap DOX efficiently even at acidic environment (pH5.5) when they were "off" state. In sharp contrast, when the NPs were "on" state, a large number of ROS were generated by C60, leading to the breaking of ROS-sensitive linker, thereby enabling the burst release of DOX. The "off" or "on" state of C60-DOX-NGR NPs could be precisely remote-controlled by a 532nm laser (at a low power density) with a high spatial/temporal resolution. In the in vivo and in vitro studies, the C60-based drug delivery system with "off-on" state exhibited a high antitumor efficacy and a low toxicity to normal tissues due to its tumor-targeting ability, remote-controlled drug release property and combined therapeutic effect (photodynamic therapy combined with chemotherapy). PMID:27276066

  7. Visible light sensitized inactivation of MS-2 bacteriophage by a cationic amine-functionalized C60 derivative.

    Science.gov (United States)

    Cho, Min; Lee, Jaesang; Mackeyev, Yuri; Wilson, Lon J; Alvarez, Pedro J J; Hughes, Joseph B; Kim, Jae-Hong

    2010-09-01

    Recently, we reported the successful synthesis of various hexakis C60 derivatives (i.e., C60 with six functional groups containing NH3+-, CO2H-, or OH-terminals) with enhanced stability in water for aqueous phase application (Lee et al., Environ. Sci. Technol. 2009, 43, pp 6604-6610). Among these newly synthesized C60 derivatives, the cationic hexakis C60 derivative with amine functionality, C60(CR2)6 (R=CO2(CH2)2NH3+CF3CO2-), was found to exhibit remarkable efficiency to inactivate Escherichia coli and MS-2 bacteriophage under UVA irradiation. Herein, we report that this amine-functionalized C60 derivative is also photoactive in response to visible light from both commercial fluorescence lamps and sunlight. Efficient production of 1O2, facile reaction of 1O2 with proteins in MS-2 phage capsid and electrostatic attraction between positively charged C60 derivative and negatively charged MS-2 phage collectively contributed to high efficiency of MS-2 phage inactivation in this photocatalytic disinfection system. The rate of 1O2 production was evaluated using a probe compound, furfuryl alcohol, and 1O2 CT (the product of 1O2 concentration and exposure time) required to achieve a target level of virus inactivation was quantitatively analyzed. The unique visible-light sensitized virucidal property makes this C60 derivative highly desirable for the development of sustainable disinfection strategies that do not require continuous chemical addition nor an external energy source other than ambient light. PMID:20687548

  8. フラーレンC60 の骨格合成と変換反応

    OpenAIRE

    蜂谷, 宝人; Hachiya, Houjin; 加部, 義夫; Kabe, Yoshio

    2009-01-01

    Recent attempts at the synthesis of the fullerene C60 framework and its transformation reaction are surveyed. In particular, the framework transformation of fulleroids and bisfulleroids followed by singlet oxygen oxygenation can create openings on the surface of fullerene C60cages resulting in the formation of open-cage fullerenes. Silyl-and germyl-Substituted fullerenes developed by our laboratory provide new synthetic tools for open-cage fullerenes.

  9. β-Cyclodextrin functionalized carbon quantum dots as sensors for determination of water-soluble C60 fullerenes in water.

    Science.gov (United States)

    Cayuela, Angelina; Laura Soriano, M; Valcárcel, Miguel

    2016-04-25

    A selective photoluminescence method based on Carbon Quantum Dots (CQDs) functionalized with carboxymethyl-β-cyclodextrin for the direct determination of water-soluble C60 fullerene has been developed. CQDs were synthesized using a top-down methodology from multiwall carbon nanotubes (MWCNTs) and further functionalized with N-Boc-ethylenediamine to confer monoprotected amine groups onto their surface. Once amine-functionalized CQDs were obtained after deprotection, an amidation reaction with carboxymethyl-β-cyclodextrin cavitands was achieved and the obtained fluorescent β-cyclodextrin functionalized Carbon Quantum Dots (cd-CQDs) were investigated for the inclusion complexation of water-soluble C60. Quenching of their fluorescence was observed owing to the non-covalent self-assembly of cd-CQDs and C60, making possible the quantification of C60. A method to determine water-soluble C60 is then proposed with detection and quantification limits of 0.525 and 1.751 μg mL(-1), respectively. The method was validated by determining soluble C60 fullerene in spiked river water. One added value of the paper is the fact that it can be ascribed to the "Third Way in Analytical Nanoscience and Nanotechnology". PMID:26870854

  10. Influence of fullerene (C60) on soil bacterial communities: aqueous aggregate size and solvent co-introduction effects

    Science.gov (United States)

    Tong, Zhong-Hua; Bischoff, Marianne; Nies, Loring F.; Carroll, Natalie J.; Applegate, Bruce; Turco, Ronald F.

    2016-06-01

    Fullerene C60 nanoparticles are being used in broad range of applications. It is important to assess their potential impacts in the environment. We evaluated the effects of C60 introduced as aqueous suspensions of nC60 aggregates of different particle size or via organic solvents on soils with different organic matter contents in this study. Impacts of the application were evaluated by measuring total microbial biomass, metabolic activity and bacterial community structure. Results show that nC60 aggregates, introduced as an aqueous suspension, had size-dependent effects on soil bacterial community composition in the low organic matter system, but induced minimal change in the microbial biomass and metabolic activity in soils with both high and low organic matter contents. Fullerene C60, co-introduced via an organic solvent, did not influence the response of soil microbes to the organic solvents. Our results suggest that nC60 aggregates of smaller size may have negative impact on soil biota and soil organic matter may play a key role in modulating the environmental effect of nanomaterials.

  11. C60 FULLERENE EFFECT ON THE DYNAMICS OF FATIGUE PROCESSES IN RAT SOLEUS MUSCLE AFTER ISCHEMIA-REPERFUSION

    Directory of Open Access Journals (Sweden)

    D. M. Nozdrenko

    2014-06-01

    Full Text Available Effect of pristine C60 fullerene aqueous colloid solution (C60FAS; 1 mg/kg dose on the dynamics of fatigue processes in rat soleus muscle after ischemia-reperfusion injury using the tensiometric method was studied. Experiments were conducted during the first 5 h and for 5 days after ischemia. The changes in maximal strength of muscle contraction and its level of generation between the beginning and end of stimulated irritation after intravenous and intramuscular administration of C60FAS unmodified fullerene aqueous colloid solution were analyzed. The pronounced protective effect of this drug on the dynamics of skeletal muscle contraction was first determined. Protective effect of C60FAS unmodified fullerene aqueous colloid solution relative to changes in the levels of muscle contraction strength generation between the beginning and end of stimulated irritation was 15% in the first 5 h after ischemia and increased to 92% on the 5th day of the experiment. In such a case, the intravenous therapeutic administration of C60 fullerene aqueous colloid solution was the most optimal: the protective effect was 67% versus 49% under intramuscular administration. Thus, the development of biomedical nanotechnology with the application of pristine C60 unmodified fullerene as a strong antioxidant opens up new possibilities in prevention and treatment of ischemic injury in the skeletal muscles.

  12. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors

    Science.gov (United States)

    Turabekova, M.; Rasulev, B.; Theodore, M.; Jackman, J.; Leszczynska, D.; Leszczynski, J.

    2014-03-01

    Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke substantial inflammation in alveolar and bronchial epithelial cells, epidermal keratinocytes, cultured monocyte-macrophage cells, etc. We suggest a hypothetical model providing the potential mechanistic explanation for immune and inflammatory responses observed upon exposure to carbon nanoparticles. Specifically, we performed a theoretical study to analyze CNT and C60 fullerene interactions with the available X-ray structures of Toll-like receptors (TLRs) homo- and hetero-dimer extracellular domains. This assumption was based on the fact that similar to the known TLR ligands both CNTs and fullerenes induce, in cells, the secretion of certain inflammatory protein mediators, such as interleukins and chemokines. These proteins are observed within inflammation downstream processes resulted from the ligand molecule dependent inhibition or activation of TLR-induced signal transduction. Our computational studies have shown that the internal hydrophobic pockets of some TLRs might be capable of binding small-sized carbon nanostructures (5,5 armchair SWCNTs containing 11 carbon atom layers and C60 fullerene). High binding scores and minor structural alterations induced in TLR ectodomains upon binding C60 and CNTs further supported our hypothesis. Additionally, the proposed hypothesis is strengthened by the indirect experimental findings indicating that CNTs and fullerenes induce an excessive expression of specific cytokines and chemokines (i.e. IL-8 and MCP1).Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke

  13. Study of preparation and gas separation property of ethyl cellulose/C60 composite membranes%乙基纤维素/C60复合膜制备及气体分离性能研究

    Institute of Scientific and Technical Information of China (English)

    马诚; 孔瑛; 杨金荣

    2012-01-01

    Ethyl cellulose/C60 composite membranes with different C60 content were prepared in this paper. The structure and gas permeation properties of the obtained membranes were investigated by UV-visible specmma,atomic force microscopy, X-ray diffraction and gas permeation tests. The results show that for the ethyl cellulose/Qo composite membranes with the C0content of 1. 6%,the permeation coefficients of CO2,H2 are 61. 29 Barrer and 78. 88 Barrer, respectively; the separation factors of H2/N2,CO2/N2 are 9.979 and 12. 84, respectively. Both gas permeation coefficient and separation factor of the above ethyl cellulose/C60composite membrane are higher than that of ethyl cellulose membrane. The effect of UV irradiation on the structure and gas permeation properties of the ethyl cellulose/C60 composite membranes was also studied. The results showed that the morphology of C60 on the surface of ethyl cellulose/C60 composite membranes changes from a discrete cluster structure to a continuous gentle hill-like structure during UV irradiation process. UV irradiation process has no noticeable effect on the d-spacing of ethyl cellulose molecular chain. The gas permeation properties of ethyl cellulose/C50 composite membranes, however,are significantly influenced by UV irradiation. By UV irradiation for ten minutes,the H2 and CO2 permeation coefficients of the ethyl cellulose/C60 composite membranes with C60 content of 1. 6% nearly reduces by 30%,and the separation factors of H2/N2 and CO2/N2 increase about 2 times.%为制备C60含量不同的乙基纤维素(EC)/C60复合膜,采用UV-可见光谱、AFM和XRD等手段对紫外光辐照前后复合膜结构进行表征,并考察其对气体分离及渗透性能的影响.结果表明,复合膜经紫外光辐照后,C60在膜表面的分布由独立的簇状结构转变为连续平缓的丘陵状结构,膜表面更加致密光滑;复合膜分子链间距未发生明显变化,但对N2、CO2、H2的渗透性能和H2/N2、CO2/N2分离性能产生明显影响.当C

  14. STUDY ON THE MICROTRIBOLOGICAL PROPERTIES OF STAR-SHAPED C60-STYRENE COPOLYMER AND C60-END-CAPPED POLYSTYRENE THIN FILMS%两种不同取代结构C60-苯乙烯共聚物薄膜微摩擦性能的研究

    Institute of Scientific and Technical Information of China (English)

    黄兰; 于颖; 沈显峰; 李俊伟; 史兵

    2001-01-01

    用自由基聚合法合成星状C60-苯乙烯共聚物和用原子转移自由基聚合法(ATRP)合成单取代C60-苯乙烯共聚物,利用LB技术考察了它们的成膜性能并制备了多层薄膜,运用原子力显微镜/摩擦力显微镜(AFM/FFM)初步研究比较这两种不同取代结构C60-苯乙烯共聚物薄膜的表面形貌和在极轻载荷下的微摩擦性能.研究结果显示了星状C60-苯乙烯共聚物相对具有较好的润滑性能.

  15. Clinical evaluation of fullerene-C60 dissolved in squalane for anti-wrinkle cosmetics.

    Science.gov (United States)

    Kato, Shinya; Taira, Hikaru; Aoshima, Hisae; Saitoh, Yasukazu; Miwa, Nobuhiko

    2010-10-01

    Highly purified and organic solvent-free fullerene-C60 was dissolved, at nearly saturated concentration of 278 ppm, in squalane prepared from olive oil, which is designated as LipoFullerene (LF-SQ) and was examined for usage as a cosmetic ingredient with antioxidant ability. The aim of this study was to assess the anti-wrinkle formation efficacy of LF-SQ in subjects. A total of 23 Japanese women (group I: age 38.9 +/- 3.8, n = 11, group II; age 39.4 +/- 4.3, n = 12) were enrolled in an 8-week trial of LF-SQ blended cream in a randomized, matched pair double-blind study. The LF-SQ cream was applied twice daily on the right or left half of the face, and squalane blended cream (without fullerene-C60) was applied as the placebo on another half of the face. As clinical evaluations of wrinkle grades, visual observation and photographs, and silicone replicas of both crow's feet areas were taken at baseline (0 week) and at 4th and 8th weeks. Skin replicas were analyzed using an optical profilometry technique. The wrinkle and skin-surface roughness features were calculated and statistically analyzed. Subsequently, trans-epidermal water loss (TEWL), moisture levels of the stratum corneum, and visco-elasticity (suppleness: RO and elasticity: R7) were measured on cheeks by instrumental analysis. LF-SQ cream enhanced the skin moisture and the anti-wrinkle formation. LF-SQ cream that was applied on a face twice daily was not effective at 4th week, but significantly more effective than the placebo at 8th week (p < 0.05) without severe side effects. The roughness-area ratio showed significant improvement (p < 0.05) at 8th week with LF-SQ cream as compared to 0 week with LF-SQ cream, but no significant difference was detected between LF-SQ cream and the placebo. We suggest that LF-SQ could be used as an active ingredient for wrinkle-care cosmetics.

  16. Femtosecond dynamics of correlated many-body states in C$_{60}$ fullerenes

    CERN Document Server

    Usenko, Sergey; Azima, Armin; Jakob, Markus; Lazzarino, Leslie L; Pavlyukh, Yaroslav; Przystawik, Andreas; Drescher, Markus; Laarmann, Tim; Berakdar, Jamal

    2016-01-01

    Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body effects. We studied the structure and dynamics of laser-induced multi-electron excitations in isolated C$_{60}$ by two-photon photoionization as a function of excitation wavelength using a tunable fs UV laser and developed a corresponding theoretical framework on the basis of ab initio calculations. The measured resonance line width gives direct information on the excited state lifetime. From the spectral deconvolution we derive a lower limit for purely electronic relaxation on the order of $\\tau_\\mathrm{el}=8^{+12}_{-5}$ fs. Energy dissipation towards nuclear degrees of freedom is studied in time-resolved experiments. The evaluation of the non-linear autocorrelation trace gives a characteristic time constant of $\\tau_\\mathrm{vib}=309\\pm31$ fs for the exponenti...

  17. Orientational order and disorder in solid C60: theory and diffraction experiments

    International Nuclear Information System (INIS)

    Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment. Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm anti 3m, the reflections have A1g symmetry; in the ordered phase, space group Pa anti 3, reflections of T2g symmetry appear and in addition the A1g reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. (orig.)

  18. Determining the Origin of Half-bandgap-voltage Electroluminescence in Bifunctional Rubrene/C60 Devices

    Science.gov (United States)

    Chen, Qiusong; Jia, Weiyao; Chen, Lixiang; Yuan, De; Zou, Yue; Xiong, Zuhong

    2016-05-01

    Lowering the driving voltage of organic light-emitting diodes (OLEDs) is an important approach to reduce their energy consumption. We have fabricated a series of bifunctional devices (OLEDs and photovoltaics) using rubrene and fullerene (C60) as the active layer, in which the electroluminescence threshold voltage(~1.1 V) was half the value of the bandgap of rubrene. Magneto-electroluminescence (MEL) response of planner heterojunction diodes exhibited a small increase in response to a low magnetic field strength (20 mT). When a hole-transport layer with a low mobility was included in these devices, the MEL response reversed in shape, and simultaneously, the EL threshold voltage became larger than the bandgap voltage. When bulk heterojunction device was examined, the amplitude of MEL curves presented an anomalous voltage-dependence. Following an analysis of the MEL responses of these devices, we proposed that the EL of half-bandgap-voltage device originated from bimolecular triplet-triplet annihilation in the rubrene film, rather than from singlet excitons that formed via an interface auger recombination. This work provides critical insight into the mechanisms of OLED emission and will help advance the applications of bifunctional devices.

  19. Electronic and optical properties of superhard nanocomposite films obtained from C60 ion beam

    Science.gov (United States)

    Pukha, V. E.; Karbovskii, V. L.; Rudchenko, S. O.; Drozdov, A. N.; Maleyev, M. V.; Starikov, V. V.; Pugachov, A. T.

    2014-09-01

    The study of electronic and transport properties of amorphous and nanocomposite superhard carbon films deposited from the mass-separated beam of accelerated C60 ions with an energy of 5 keV onto a substrate with temperatures (Ts) ranging from 373 K to 773 K is present. The films demonstrate a transition from the amorphous state with sp2 2D clusters to nanocomposite one with 3D graphite nanocrystals at Ts ˜ 573 K. That is accompanied by the registration of two phases with optical gaps of 3.6 eV and diamond-like matrix. Measurement of the electrical conductivity of films at low temperatures showed a gradual transition at Ts increasing from hopping conductivity with variable length of jump in amorphous films to the tunnel one with power-law dependence from temperature for the nanocomposite and further to the percolation conductivity at direct contact of graphite nanocrystals. The role of intergranular insulator at tunneling conductivity of nanocomposite is played by amorphous carbon matrix which has an electronic structure close to amorphous diamond.

  20. A low voltage and small hysteresis C60 thin film transistor*

    Institute of Scientific and Technical Information of China (English)

    Zhou Jianlin; Chen Rengang

    2011-01-01

    Organic thin film transistors with C60 as an n-type semiconductor have been fabricated. A tantalum pentoxide (Ta2O5)/poly-methylmethacrylate (PMMA) double-layer structured gate dielectric was used. The Ta2O5 layer was prepared by using a simple solution-based and economical anodization technique. Our results demonstrate that double gate insulators can combine the advantage of Ta2O5 with high dielectric constant and polymer insulator for a better interface with the organic semiconductor. The performance of the device can be improved obviously with double gate insulators, compared to that obtained by using a single Ta2O5 or PMMA insulator. Then, a good performance n-type OTFT, which can work at 10 V with mobility, threshold voltage and on/off current ratio of,respectively, 0.26 cm2/(V·s), 3.2 V and 8.31 × 104, was obtained. Moreover, such an OTFT shows a negligible “hysteresis effect” contributing to the hydroxyl-free insulator surface.

  1. In Silico Study of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60

    Directory of Open Access Journals (Sweden)

    Haifa Khemir

    2015-01-01

    Full Text Available This work studies theoretically the effect of spacer arm lengths on the characteristics of a fullerene C60-based nanovector. The spacer arm is constituted of a carbon chain including a variable number of methylene groups (n = 2–11. To improve the ability of the fullerene carriage, two arms are presented simultaneously through a malonyl bridge. Then the evolution of selected physicochemical parameters is monitored as a function of the spacer arm length and the angle between the two arms. We show here that while the studied characteristics are almost independent of the spacer arm length or vary monotonically with it, the dipole moment and its orientation vary periodically with the parity of the number of carbon atoms. This periodicity is related to both modules and orientations of dipole moments of the spacer arms. In the field of chemical synthesis, these results highlight the importance of theoretical calculations for the optimization of operating conditions. In the field of drug discovery, they show that theoretical calculations of the chemical properties of a drug candidate can help predict its in vivo behaviour, notably its bioavailability and biodistribution, which are known to be tightly dependent of its polarity.

  2. Determining the Origin of Half-bandgap-voltage Electroluminescence in Bifunctional Rubrene/C60 Devices

    Science.gov (United States)

    Chen, Qiusong; Jia, Weiyao; Chen, Lixiang; Yuan, De; Zou, Yue; Xiong, Zuhong

    2016-01-01

    Lowering the driving voltage of organic light-emitting diodes (OLEDs) is an important approach to reduce their energy consumption. We have fabricated a series of bifunctional devices (OLEDs and photovoltaics) using rubrene and fullerene (C60) as the active layer, in which the electroluminescence threshold voltage(~1.1 V) was half the value of the bandgap of rubrene. Magneto-electroluminescence (MEL) response of planner heterojunction diodes exhibited a small increase in response to a low magnetic field strength (20 mT). When a hole-transport layer with a low mobility was included in these devices, the MEL response reversed in shape, and simultaneously, the EL threshold voltage became larger than the bandgap voltage. When bulk heterojunction device was examined, the amplitude of MEL curves presented an anomalous voltage-dependence. Following an analysis of the MEL responses of these devices, we proposed that the EL of half-bandgap-voltage device originated from bimolecular triplet-triplet annihilation in the rubrene film, rather than from singlet excitons that formed via an interface auger recombination. This work provides critical insight into the mechanisms of OLED emission and will help advance the applications of bifunctional devices. PMID:27142285

  3. Molecular Adsorber Coating

    Science.gov (United States)

    Straka, Sharon; Peters, Wanda; Hasegawa, Mark; Hedgeland, Randy; Petro, John; Novo-Gradac, Kevin; Wong, Alfred; Triolo, Jack; Miller, Cory

    2011-01-01

    A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.

  4. Quasi-ordered C60 molecular films grown on the pseudo-ten-fold (1 0 0) surface of the Al13Co4 quasicrystalline approximant.

    Science.gov (United States)

    Fournée, V; Gaudry, É; Ledieu, J; de Weerd, M-C; Diehl, R D

    2016-09-01

    The growth of C60 films on the pseudo-ten-fold (1 0 0) surface of the orthorhombic Al13Co4 quasicrystalline approximant was studied experimentally by scanning tunneling microscopy, low-energy electron diffraction and photoemission spectroscopy. The (1 0 0) surface terminates at bulk-planes presenting local atomic configurations with five-fold symmetry-similar to quasicrystalline surfaces. While the films deposited at room temperature were found disordered, high-temperature growth (up to 693 K) led to quasi-ordered molecular films templated on the substrate rectangular unit mesh. The most probable adsorption sites and geometries were investigated by density functional theory (DFT) calculations. A large range of adsorption energies was determined, influenced by both symmetry and size matching at the molecule-substrate interface. The quasi-ordered structure of the film can be explained by C60 adsorption at the strongest adsorption sites which are too far apart compared to the distance minimizing the intermolecular interactions, resulting in some disorder in the film structure at a local scale. Valence band photoemission indicates a broadening of the molecular orbitals resulting from hybridization between the substrate and overlayer electronic states. Dosing the film at temperature above 693 K led to molecular damage and formation of carbide thin films possessing no azimuthal order with respect to the substrate. PMID:27365317

  5. Quasi-ordered C60 molecular films grown on the pseudo-ten-fold (1 0 0) surface of the Al13Co4 quasicrystalline approximant

    Science.gov (United States)

    Fournée, V.; Gaudry, É.; Ledieu, J.; de Weerd, M.-C.; Diehl, R. D.

    2016-09-01

    The growth of C60 films on the pseudo-ten-fold (1 0 0) surface of the orthorhombic Al13Co4 quasicrystalline approximant was studied experimentally by scanning tunneling microscopy, low-energy electron diffraction and photoemission spectroscopy. The (1 0 0) surface terminates at bulk-planes presenting local atomic configurations with five-fold symmetry—similar to quasicrystalline surfaces. While the films deposited at room temperature were found disordered, high-temperature growth (up to 693 K) led to quasi-ordered molecular films templated on the substrate rectangular unit mesh. The most probable adsorption sites and geometries were investigated by density functional theory (DFT) calculations. A large range of adsorption energies was determined, influenced by both symmetry and size matching at the molecule-substrate interface. The quasi-ordered structure of the film can be explained by C60 adsorption at the strongest adsorption sites which are too far apart compared to the distance minimizing the intermolecular interactions, resulting in some disorder in the film structure at a local scale. Valence band photoemission indicates a broadening of the molecular orbitals resulting from hybridization between the substrate and overlayer electronic states. Dosing the film at temperature above 693 K led to molecular damage and formation of carbide thin films possessing no azimuthal order with respect to the substrate.

  6. Structure and properties of water film adsorbed on mica surfaces

    Science.gov (United States)

    Zhao, Gutian; Tan, Qiyan; Xiang, Li; Cai, Di; Zeng, Hongbo; Yi, Hong; Ni, Zhonghua; Chen, Yunfei

    2015-09-01

    The structure profiles and physical properties of the adsorbed water film on a mica surface under conditions with different degrees of relative humidity are investigated by a surface force apparatus. The first layer of the adsorbed water film shows ice-like properties, including a lattice constant similar with ice crystal, a high bearing capacity that can support normal pressure as high as 4 MPa, a creep behavior under the action of even a small normal load, and a character of hydrogen bond. Adjacent to the first layer of the adsorbed water film, the water molecules in the outer layer are liquid-like that can flow freely under the action of external loads. Experimental results demonstrate that the adsorbed water layer makes the mica surface change from hydrophilic to weak hydrophobic. The weak hydrophobic surface may induce the latter adsorbed water molecules to form water islands on a mica sheet.

  7. Structure and properties of water film adsorbed on mica surfaces.

    Science.gov (United States)

    Zhao, Gutian; Tan, Qiyan; Xiang, Li; Cai, Di; Zeng, Hongbo; Yi, Hong; Ni, Zhonghua; Chen, Yunfei

    2015-09-14

    The structure profiles and physical properties of the adsorbed water film on a mica surface under conditions with different degrees of relative humidity are investigated by a surface force apparatus. The first layer of the adsorbed water film shows ice-like properties, including a lattice constant similar with ice crystal, a high bearing capacity that can support normal pressure as high as 4 MPa, a creep behavior under the action of even a small normal load, and a character of hydrogen bond. Adjacent to the first layer of the adsorbed water film, the water molecules in the outer layer are liquid-like that can flow freely under the action of external loads. Experimental results demonstrate that the adsorbed water layer makes the mica surface change from hydrophilic to weak hydrophobic. The weak hydrophobic surface may induce the latter adsorbed water molecules to form water islands on a mica sheet.

  8. Research on double-slit diffraction experiment of C60 by a quantum mechanical approach%用量子理论方法研究C60双缝衍射

    Institute of Scientific and Technical Information of China (English)

    王海燕; 肖利; 程爽; 吴义恒; 唐厚礼; 王岩; 王清才; 张丙新

    2010-01-01

    目前,已有大量的实验和理论对各种粒子的衍射现象进行了深入的研究.我们用量子理论新方法研究C60分子的双缝衍射,从薛定谔方程和基尔霍夫定律出发求得到C60分子的双缝衍射波函数,与实验数据比较我们发现:在考虑C60分子的双缝衍射中退相干机制对衍射图样的影响后所得的结果与实验符合较好.

  9. 重结晶-柱色谱联用法分离C60研究%Efficient separation of fullerene C60 with the recrystallization-column chromatography method

    Institute of Scientific and Technical Information of China (English)

    刘慧敏; 彭汝芳; 金波; 楚士晋

    2011-01-01

    The paper is aimed at introducing the recrystallization-column chromatography method to the heightening of the performance of the purification between C60 and C70. We have done a series of efforts trying to separate C60 from the crude fuilerenes by means of recrystal-lization-column chromatography combined technique in our study. In proceeding with our research, the crude fuilerenes soot extract samples were first of all put into a Stoppard Erienmeyer flask with pure oxylene and then heat the whole solution to 80 ℃, while maintaining the state for four hours. Keep stirring the solution electromagnetically in the heating process, the deposit would be filtrated from the supernatant quickly with the solution kept warm. The obtained C60, could be enriched in the solid deposit by centrifugation and then sent for its purification of fuilerenes to be tested by HPLC. The purity of the said C60 obtained as a result of the sedimentation can be made to reach 90% . And, then, it is possible to let the resulted highly purified C60 be treated by column chromatography, which can then use activated carbon as a single stationary phase and toluene as the mobile phase. Under the given condition, the C60 was made dissolved with the toluene under ultrasound again. The solution gained in this case could be let to pass through the column quickly with the final purple fraction collected and concentrated by evaporation. Thus, the pure C60 can be finally obtained. The experimental results from our research indicate that high purity and total recovery with the application of this method proves to be closely related with the mass of activated carbon and the dimension of the column. When the activated carbon and fullerene mass ratio reached a ration of 9:1 with the ratio of height to diameter of the column up to 10:1, it would be possible to increase the final purity of C60 to 99.9% while the total recovering rate could reach 81 % . Compared with the simple recrystallization or column

  10. A theoretical study of adsorbate-adsorbate interactions on Ru(0001)

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet

    1998-01-01

    Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N(2) and the adsorption of N, N(2), and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N(2) molecule will lower...... the barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order...... to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N(2) and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to decouple...

  11. Electron elastic scattering and low-frequency bremsstrahlung on A@$C_{60}$: A model static approximation

    CERN Document Server

    Dolmatov, V K; Cooper, M B; Hunter, M E

    2015-01-01

    Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are theoretically scrutinized versus the nature, size and spin of the encapsulated atom $A$. The case-study-atoms $A$ are N, Ar, Cr, Mn, Mo, Tc, Xe, Ba, and Eu. They are thoughtfully picked out of different rows of the periodic table. The study is performed in the framework of a model static approximation. There, both the encapsulated atom $A$ and C$_{60}$ cage are regarded as non-polarizable targets. The C$_{60}$ cage is modeled by an attractive spherical annular potential well. The study provides the most complete initial understanding of how the processes of interest might evolve upon electron collision with various $A$@C$_{60}$. Calculated results identify the most interesting and/or useful future measurements or more rigorous calculations of an electron+$A$@C$_{60}$ colli...

  12. Evolution of the electronic structure of C60/La0.67Sr0.33MnO3 interface

    International Nuclear Information System (INIS)

    The evolution of the electronic structure at the interface between fullerene (C60) and La0.67Sr0.33MnO3 (LSMO) has been investigated with ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy. There is a 0.61 eV barrier for the electrons to be injected from LSMO to C60. The energy bands keep bending upward with increasing C60 thickness. A total energy bending of 0.72 eV is observed, changing the C60 film from n-type to p-type. The n-p transition is ascribed to the diffusion of oxygen from LSMO to C60 which subsequently strips electrons from C60, making the latter p-type. Our results suggest a buffer layer be inserted between the LSMO and C60 to lower the interface electron barrier and prevent deterioration of the C60 film in related spintronic devices

  13. On the polarity of buckminsterfullerene with a water molecule inside

    NARCIS (Netherlands)

    B. Ensing; F. Costanzo; P.L. Silvestrelli

    2012-01-01

    Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C60 fullerene (Science2011, 333, 613), there has been a debate about the properties of this H2O@C60 complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of H2O@C

  14. The happy marriage between electron-phonon superconductivity and Mott physics in Cs3C60: A first-principle phase diagram

    Science.gov (United States)

    Capone, Massimo; Nomura, Yusuke; Sakai, Shiro; Giovannetti, Gianluca; Arita, Ryotaro

    The phase diagram of doped fullerides like Cs3C60 as a function of the spacing between fullerene molecules is characterized by a first-order transition between a Mott insulator and an s-wave superconductor with a dome-shaped behavior of the critical temperature. By means of an ab-initio modeling of the bandstructure, the electron-phonon interaction and the interaction parameter and a Dynamical Mean-Field Theory solution, we reproduce the phase diagram and demonstrate that phonon superconductivity benefits from strong correlations confirming earlier model predictions. The role of correlations is manifest also in infrared measurements carried out by L. Baldassarre. The superconducting phase shares many similarities with ''exotic'' superconductors with electronic pairing, suggesting that the anomalies in the ''normal'' state, rather than the pairing glue, can be the real common element unifying a wide family of strongly correlated superconductors including cuprates and iron superconductors

  15. Cesium doping at C60/rubrene heterointerfaces for improving the performance of organic light- and current-generating devices

    Science.gov (United States)

    Cheng, Chiu-Ping; Lu, Meng-Han; Chu, Yu-Ya; Wei, Ching-Hsuan; Pi, Tun-Wen

    2015-01-01

    This study examined the effect of adding cesium (Cs) at C60/rubrene heterointerfaces by using synchrotron-radiation photoelectron spectroscopy. A C60/rubrene heterostructure is the basis of a novel organic dual device found to facilitate efficient integration of both electroluminescent and photovoltaic functions. With Cs doping, the interfacial dipole potential was considerably enlarged, as was the separation between the lowest unoccupied molecular orbital of C60 and the highest occupied molecular orbital of rubrene. However, the energy-level diagram indicated that a high Cs concentration prevents the formation of photoexcitons. By contrast, adding a small amount of Cs can effectively improve the efficiency of light- and current-generating devices. In particular, the deficiency of the dopants at the heterointerface may benefit the survival of photoexcitons.

  16. Characterization of Plasma Gun with TiH2/C60 Cartridge for Disruption Mitigation in Tokamaks

    Science.gov (United States)

    Bogatu, I. N.; Thompson, J. R.; Galkin, S. A.; Kim, J. S.; HyperV Technologies Corp. Team

    2011-10-01

    Impurity injection for disruption mitigation in tokamaks must be faster than growth time of plasma instabilities, requires sufficient mass to get critical electron density, high penetrability, and large assimilation fraction in the core plasma, with rapid impurity redistribution over the whole plasma. FAR-TECH, Inc. proposed the innovative idea to use hyper-velocity (>30 km/s), high-density (>1023 m-3) C60/C plasma jets with high ram pressure to deliver the impurity mass in 30 mg of C60 gas in gun (~35 cm length) prototype with TiH2/C60 cartridge for a small scale, proof-of-principle experiment on a tokamak. Work supported by the US DOE DE-FG02-08ER85196 grant.

  17. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60.

    Science.gov (United States)

    Felker, Peter M; Bačić, Zlatko

    2016-05-28

    We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H2O@C60. They provide a comprehensive description of the dynamical behavior of H2O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H2O@C60, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H2O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H2O@C60 that have not been assigned previously. PMID:27250272

  18. The role of the C2 gas in the emergence of C60 from the condensing carbon vapour

    CERN Document Server

    Ahmad, Shoaib; Tasneem, Afshan

    2016-01-01

    A model has been developed that illustrates the emergence of C60 from the condensing carbon vapor. It is shown to depend upon the decreasing heats of formation for larger cages, exponentially increasing number of isomers for fullerenes that are larger than C60, large cages buckling induced by the pentagon-related protrusions that initiate fragmentation, the structural instability induces fragmentation that shrinks large cages and an evolving gas of C2 that is crucial to the whole process. The model describes a mechanism for the provision and presence of plenty of C2 during the formation and fragmentation processes. The bottom-up formations of large cages followed by the top-down cage shrinkage are shown to be stable, dynamical processes that lead to the C60 dominated fullerene ensemble.

  19. Oxidatively damaged DNA in rats exposed by oral gavage to C60 fullerenes and single-walled carbon nanotubes

    DEFF Research Database (Denmark)

    Folkmann, Janne K; Risom, Lotte; Jacobsen, Nicklas R;

    2009-01-01

    BACKGROUND: C60 fullerenes and single-walled carbon nanotubes (SWCNT) are projected to be used in medicine and consumer products with potential human exposure. The hazardous effects of these particles are expected to involve oxidative stress with generation of oxidatively damaged DNA that might...... be the initiating event in the development of cancer. OBJECTIVE: In this study we investigated the effect of a single oral administration of C60 fullerenes and SWCNT. METHODS: We measured the level of oxidative damage to DNA as the premutagenic 8-oxo-7,8-dihydro-2'-deoxyguanosine (8-oxodG) in the colon mucosa......, liver, and lung of rats after intragastric administration of pristine C60 fullerenes or SWCNT (0.064 or 0.64 mg/kg body weight) suspended in saline solution or corn oil. We investigated the regulation of DNA repair systems toward 8-oxodG in liver and lung tissue. RESULTS: Both doses of SWCNT increased...

  20. Enhanced performance of C60 N-type organic field-effect transistors using a pentacene passivation layer

    Institute of Scientific and Technical Information of China (English)

    Liang Xiaoyu; Cheng Xiaoman; Du Boqun; Bai Xiao; Fan Jianfeng

    2013-01-01

    We investigated the properties of C6o-based organic field-effect transistors (OFETs) with a pentacene passivation layer inserted between the C60 active layer and the gate dielectric.After modification of the pentacene passivation layer,the performance of the devices was considerably improved compared to C60-based OFETs with only a PMMA dielectric.The peak field-effect mobility was up to 1.01 cm2/(V·s) and the on/off ratio shifted to 104.This result indicates that using a pentacene passivation layer is an effective way to improve the performance of N-type OFETs.

  1. Synthesis of water-soluble cystine C60 derivative with catalyst and its active oxygen radical scavenging ability

    Institute of Scientific and Technical Information of China (English)

    Wen Chao Guan; Xiang Ying Tang; Li Zhen Huang; Hong Xu

    2007-01-01

    A novel water-soluble cystine C60 derivative was synthesized in the presence of the catalyst, tetrabutylammonium hydroxide (TBAH). The product was characterized by FT-IR, UV, 1H NMR, 13C NMR, MS and elemental analysis. Furthermore, the that cystine C60 derivative showed an excellent efficiency in eliminating superoxygen anion radical and hydroxyl radical. The 50%inhibition concentration (IC50) for superoxygen anion radical and hydroxyl radical were 0.167 and 0.008 mg/mL, respectively.

  2. Photoprocess of molecules encapsulated in porous solids X: Photosensitization of zeolite-Y encapsulated tris(2,2'-bipyridine-nickel-(II)ion by phenosafranine adsorbed onto the external surface of the nanoporous host

    Indian Academy of Sciences (India)

    Karuppannan Senthil Kumar; Sudha T; Paramasivam Natarajan

    2014-07-01

    Tris-(2,2'-bipyridine)-nickel-(II) complex ion encapsulated by zeolite-Y host has been synthesized by ship-in-a-bottle method. Photosensitization of nickel(II) complex (Ni(bpy)$^{2+}_{3}$) in the zeolite host by surface adsorbed phenosafranine dye was investigated by time-resolved fluorescence and absorption spectral measurements. Formation of nickel (II)-complex in the super cage of the host was ascertained by XRD, FTIR, solidstate NMR, diffuse reflectance UV-visible absorption spectroscopic techniques and ICP-OES measurements. Phenosafranine dye adsorbed on the external surface of zeolite-Y shows a decrease in fluorescence intensity with increased loading of the nickel(II) complex in zeolite-Y. Time-resolved emission studies show two excited state lifetimes for the photoexcited phenosafranine dye. Average fluorescence lifetimes of the dye in this case do not change with increase in the loading of the nickel(II) complex. However, relative contribution of short lifetime component increases when the amount of encapsulated nickel(II) complex is increased. The zeolite-Y host containing only bipyridyl ligand shows a marked decrease in fluorescence intensity. Fluorescence lifetimes of the dye however do not change with increased loading of bipyridyl while relative contribution of short lifetime component increases with an increase in the loading of bipyridyl in the host. This observation is interpreted to be due to electron transfer from the excited state of phenosafranine dye to the bipyridine. Picosecond pump-probe investigations confirm that the photoinduced electron transfer occurs from the surfaceadsorbed phenosafranine in the excited state to the nickel(II) complex within zeolite-Y cavity and also to the Ni(bpy)$^{2+}_{3}$ complex in contact with the phenosafranine dye co-adsorbed on the external surface of the host.

  3. Black Molecular Adsorber Coatings for Spaceflight Applications

    Science.gov (United States)

    Abraham, Nithin Susan; Hasegawa, Mark Makoto; Straka, Sharon A.

    2014-01-01

    The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

  4. Symmetry-selected spin-split hybrid states in C-60/ferromagnetic interfaces

    DEFF Research Database (Denmark)

    Li, Dongzhe; Barreteau, Cyrille; Kawahara, Seiji Leo;

    2016-01-01

    ferromagnetic surfaces: bcc-Cr(001), bcc-Fe(001), bcc-Co(001), fcc-Co(001), and hcp-Co(0001). We show that the adsorption geometry of the molecule with respect to the surface crystallographic orientation of the magnetic substrate as well as the strength of the interaction play a crucial role in the spin...

  5. Regenerative adsorbent heat pump

    Science.gov (United States)

    Jones, Jack A. (Inventor)

    1991-01-01

    A regenerative adsorbent heat pump process and system is provided which can regenerate a high percentage of the sensible heat of the system and at least a portion of the heat of adsorption. A series of at least four compressors containing an adsorbent is provided. A large amount of heat is transferred from compressor to compressor so that heat is regenerated. The process and system are useful for air conditioning rooms, providing room heat in the winter or for hot water heating throughout the year, and, in general, for pumping heat from a lower temperature to a higher temperature.

  6. 氟金云母衬底上C60薄膜的光学性质%Optical Properties of C60 Thin Films Deposited on Fluorophlogopite Substrates

    Institute of Scientific and Technical Information of China (English)

    邹云娟; 张兴旺; 宋雪梅; 严辉; 陈光华

    2001-01-01

    用热壁外延法在氟金云母衬底上生长出了高质量C60薄膜,用原子力显微镜观察了样品的表面形貌.测量并分析了不同厚度C60薄膜的紫外-可见吸收光谱.由测量的透射及反射光谱,经计算得到了吸收系数与入射光子能量的关系.利用结晶半导体的带间跃迁理论,对禁戒的带间直接跃迁hu→t1u和电偶极允许的带间直接跃迁hu→t1g的带隙分别进行了计算.%High quality C60 thin films are deposited on fluorophlogopite substrates by hot-wall epitaxy method.The surface crystal morphology of C60 thin films is observed under an atomic force microscopy.The UV-Vis absorption spectra of C60 thin films with different film thickness are analyzed, and the absorption coefficient α is calculated from the measured transmittance and the reflection spectra.Based on the interband transition theory of semiconductor, the values of hu→t1u (dipole-forbidden) and hu→t1g (dipole-allowed) optical band gaps are obtained from the analysis of the corresponding absorption coefficient α.

  7. Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

    Science.gov (United States)

    Hazrati, Mehrnoosh Khodam; Hadipour, Nasser L.

    2016-02-01

    Since C60 fullerene has been enormously studied as a drug delivery vehicle, we investigated the interaction between C60 and 5-fluorouracil drug using density functional theory calculations. The electronic and structural properties were explored in terms of binding energies, frontier molecular orbitals, DOS and NBO. To manipulate 5-fluorouracil adsorption properties on the C60, we substituted a carbon atom with boron, silicon and aluminum. In contrast to the pristine C60, the binding energy of 5-fluorouracil to the doped fullerenes is much more negative and the HOMO-LUMO gaps are significantly enlarged. Our results suggest that doping may improve C60 drug delivery properties.

  8. Computer simulations of adsorbed liquid crystal films

    Science.gov (United States)

    Wall, Greg D.; Cleaver, Douglas J.

    2003-01-01

    The structures adopted by adsorbed thin films of Gay-Berne particles in the presence of a coexisting vapour phase are investigated by molecular dynamics simulation. The films are adsorbed at a flat substrate which favours planar anchoring, whereas the nematic-vapour interface favours normal alignment. On cooling, a system with a high molecule-substrate interaction strength exhibits substrate-induced planar orientational ordering and considerable stratification is observed in the density profiles. In contrast, a system with weak molecule-substrate coupling adopts a director orientation orthogonal to the substrate plane, owing to the increased influence of the nematic-vapour interface. There are significant differences between the structures adopted at the two interfaces, in contrast with the predictions of density functional treatments of such systems.

  9. Can STM be used to image molecules on surfaces?

    OpenAIRE

    Ramos, Marta M. D.

    1993-01-01

    The STM's ability to image adsorbates depends on the probability that the electronic states localized on the adsorbed molecule contribute to the tunnelling current. When the STM images are dominated by the substrate, any interpretation in terms of the actual positions of the atoms within the molecule is controversial. A criterion is presented for deciding whether an STM observation is of the adsorbed molecule directly or of the indirect effect of the molecule on the current from the substrate...

  10. Multiwalled carbon nanotubes and c60 fullerenes differentially impact the accumulation of weathered pesticides in four agricultural plants.

    Science.gov (United States)

    De La Torre-Roche, Roberto; Hawthorne, Joseph; Deng, Yingqing; Xing, Baoshan; Cai, Wenjun; Newman, Lee A; Wang, Qiang; Ma, Xingmao; Hamdi, Helmi; White, Jason C

    2013-01-01

    The effect of multiwalled carbon nanotubes (MWCNT) or C60 fullerenes on the uptake of weathered chlordane or DDx (DDT + metabolites) by Cucurbita pepo (zucchini), Zea mays (corn), Solanum lycopersicum (tomato), and Glycine max (soybean) was investigated. The plants were grown in 50 g of soil with weathered chlordane (2150 ng/g) and DDx (118 ng/g) that was amended with 0, 500, 1000, or 5000 mg/kg MWCNT or C60. After 28 d, the root and shoot content of chlordane components and DDx was determined by GC-MS. Zucchini and tomato growth were unaffected by carbon nanomaterial coexposure, although C60 at 500 mg/kg reduced corn and soybean biomass by 36.5-45.0%. Total chlordane content ranged from 1490 (tomato) to 4780 (zucchini) ng; DDx amounts ranged from 77.8 (corn) to 395 ng (zucchini). MWCNT coexposure decreased chlordane and DDx accumulation 21-80% across all crops, depending on species and nanotube concentration. Conversely, C60 had species- and contaminant-specific effects on pesticide uptake, ranging from complete suppression of DDx uptake (corn/tomato) to 34.9% increases in chlordane accumulation (tomato/soybean). The data show that pesticide accumulation varies greatly with crop species and carbon nanomaterial type/concentration. These findings have implications for food safety and for the use of engineered nanomaterials in agriculture. PMID:24079803

  11. Facile stabilization of cyclodextrin metal-organic frameworks under aqueous conditions via the incorporation of C60 in their matrices.

    Science.gov (United States)

    Li, Haiqing; Hill, Matthew R; Huang, Runhong; Doblin, Christian; Lim, Seng; Hill, Anita J; Babarao, Ravichandar; Falcaro, Paolo

    2016-05-21

    A facile method to improve the stability of γ-cyclodextrin metal-organic frameworks (γ-CD-MOFs) in an aqueous environment has been developed through the incorporation of hydrophobic C60 in their matrices, and the resulting hybrid materials were exploited for drug delivery applications. PMID:27055670

  12. Multiwalled carbon nanotubes and c60 fullerenes differentially impact the accumulation of weathered pesticides in four agricultural plants.

    Science.gov (United States)

    De La Torre-Roche, Roberto; Hawthorne, Joseph; Deng, Yingqing; Xing, Baoshan; Cai, Wenjun; Newman, Lee A; Wang, Qiang; Ma, Xingmao; Hamdi, Helmi; White, Jason C

    2013-01-01

    The effect of multiwalled carbon nanotubes (MWCNT) or C60 fullerenes on the uptake of weathered chlordane or DDx (DDT + metabolites) by Cucurbita pepo (zucchini), Zea mays (corn), Solanum lycopersicum (tomato), and Glycine max (soybean) was investigated. The plants were grown in 50 g of soil with weathered chlordane (2150 ng/g) and DDx (118 ng/g) that was amended with 0, 500, 1000, or 5000 mg/kg MWCNT or C60. After 28 d, the root and shoot content of chlordane components and DDx was determined by GC-MS. Zucchini and tomato growth were unaffected by carbon nanomaterial coexposure, although C60 at 500 mg/kg reduced corn and soybean biomass by 36.5-45.0%. Total chlordane content ranged from 1490 (tomato) to 4780 (zucchini) ng; DDx amounts ranged from 77.8 (corn) to 395 ng (zucchini). MWCNT coexposure decreased chlordane and DDx accumulation 21-80% across all crops, depending on species and nanotube concentration. Conversely, C60 had species- and contaminant-specific effects on pesticide uptake, ranging from complete suppression of DDx uptake (corn/tomato) to 34.9% increases in chlordane accumulation (tomato/soybean). The data show that pesticide accumulation varies greatly with crop species and carbon nanomaterial type/concentration. These findings have implications for food safety and for the use of engineered nanomaterials in agriculture.

  13. Electrochemistry of tert-Butylcalix[8]arene-C(60) Films Using a Scanning Electrochemical Microscope-Quartz Crystal Microbalance.

    Science.gov (United States)

    Cliffel, D E; Bard, A J; Shinkai, S

    1998-10-01

    The electrochemical reduction of tert-butylcalix[8]arene-C(60) particle films was studied using the scanning electrochemical microscope combined with a quartz crystal microbalance (QCM) for several electrolytes in MeCN. Complexation of the fullerene within the film results in a negative shift of the peak potential of the first cathodic wave by about 400 mV compared to the reduction of a pure C(60) film. The QCM indicates a mass loss during reduction of the film. Even in electrolytes where C(60) anions normally remain in the surface film, a loss of fullerene electrochemical activity occurs. The complex breaks apart upon reduction of the fullerene center, with the fullerene escaping from the calixarene basket into the MeCN solution, leaving the calixarene as an insoluble film on the electrode surface. These results show that the π electron sharing of the complex is decreased by the additional electron density added to the fullerene by reduction to C(60)(-). PMID:21651251

  14. Low band gap and ionic bonding with charge transfer, threshold in the polymeric lithium fulleride Li(4)C(60)

    NARCIS (Netherlands)

    Macovez, Roberto; Savage, Rebecca; Schiessling, Joachim; Kamaras, Katalin; Rudolf, Petra; Venema, L.C.

    2008-01-01

    We demonstrate the growth of crystalline Li(4)C(60) films. The low-energy electron diffraction pattern of the films indicates the formation of polymer chains in the plane of the surface, consistent with the reported crystal structure. Electron energy loss and photoemission spectra identify the Li(4)

  15. Radiosensitization by fullerene-C60 dissolved in squalene on human malignant melanoma through lipid peroxidation and enhanced mitochondrial membrane potential

    Science.gov (United States)

    Kato, Shinya; Kimura, Masatsugu; Miwa, Nobuhiko

    2014-04-01

    We examined fullerene-C60 dissolved in squalene (C60/Sqe) for the ability to potentiate the radiosensitization under X-ray irradiation on human malignant melanoma HMV-II cells, which were treated with C60/Sqe and thereafter irradiated with X-ray. The cell proliferation for C60/Sqe was inhibited more markedly than for Sqe alone. Meanwhile, cell proliferation was almost unaltered for C60/squalane (Sqa) or Sqa, a hydrogenated form of Sqe, as compared to no-additive control. Thus radiosensitization of C60/Sqe is attributed to peroxidation of unsaturated bonds of squalene by X-ray-excited C60 in contrast to squalane. The fluorescence images of HMV-II cells stained with Rhodamine123, an indicator for mitochondrial membrane potential, were monitored for 6 h after X-ray irradiation. C60/Sqe obviously exhibited more augmented fluorescence intensity on perinuclear region of HMV-II cells than Sqe alone. TBARS assay showed that the lipid peroxidation level as malondialdehyde-equivalent increased by combination of C60/Sqe and X-ray dose-dependently on X-ray doses. C60/Sqe exhibited lipid peroxidation more markedly by 1.2-fold than Sqe alone. Thus the level of lipid peroxidation of squalene was sufficiently higher in C60/Sqe than in Sqe in the absence of C60 under X-ray irradiation, suggesting the combination of C60/Sqe and X-ray irradiation induced radiosensitization on HMV-II cells by peroxidation of absorbed Sqe in mitochondrial membrane via oxidative stress mediated by fullerene-C60.

  16. Gas Phase Absorption Spectroscopy of C+60 and C+70 in a Cryogenic Ion Trap: Comparison with Astronomical Measurements

    Science.gov (United States)

    Campbell, E. K.; Holz, M.; Maier, J. P.; Gerlich, D.; Walker, G. A. H.; Bohlender, D.

    2016-05-01

    Recent low-temperature laboratory measurements and astronomical observations have proved that the fullerene cation {{{C}}}60+ is responsible for four diffuse interstellar bands (DIBs). These absorptions correspond to the strongest bands of the lowest electronic transition. The gas phase spectrum below 10 {{K}} is reported here for the full wavelength range encompassed by the electronic transition. The absorption spectrum of {{{C}}}70+, with its origin band at 7959.2 {{\\mathringA }}, has been obtained under similar laboratory conditions. Observations made toward the reddened star {HD} 183143 were used in a specific search for the absorption of these fullerene cations in diffuse clouds. In the case of {{{C}}}60+, one further band in the astronomical spectrum at 9348.5 \\mathringA is identified, increasing the total number of assigned DIBs to five. Numerous other {{{C}}}60+ absorptions in the laboratory spectrum are found to lie below the astronomical detection limit. Special emphasis is placed on the laboratory determination of absolute absorption cross-sections. For {{{C}}}60+ this directly yields a column density, N({{{C}}}60+), of 2× {10}13 {{{cm}}}-2 in diffuse clouds, without the need to rely on theoretical oscillator strengths. The intensity of the {{{C}}}70+ electronic transition in the range 7000-8000 Å is spread over many features of similar strength. Absorption cross-section measurements indicate that even for a similar column density, the individual absorption bands of {{{C}}}70+ will be too weak to be detected in the astronomical spectra, which is confirmed giving an upper limit of 2 {{m\\mathringA }} to the equivalent width. Based on observations obtained at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council of Canada, the Institut National des Sciences de l’Univers of the Centre National de la Recherche Scientifique of France, and the University of Hawaii.

  17. Ultrafast Photoinduced Charge Separation Leading to High-Energy Radical Ion-Pairs in Directly Linked Corrole-C60 and Triphenylamine-Corrole-C60 Donor-Acceptor Conjugates.

    Science.gov (United States)

    Sudhakar, Kolanu; Gokulnath, Sabapathi; Giribabu, Lingamallu; Lim, Gary N; Trâm, Tạ; D'Souza, Francis

    2015-12-01

    Closely positioned donor-acceptor pairs facilitate electron- and energy-transfer events, relevant to light energy conversion. Here, a triad system TPACor-C60 , possessing a free-base corrole as central unit that linked the energy donor triphenylamine (TPA) at the meso position and an electron acceptor fullerene (C60) at the β-pyrrole position was newly synthesized, as were the component dyads TPA-Cor and Cor-C60. Spectroscopic, electrochemical, and DFT studies confirmed the molecular integrity and existence of a moderate level of intramolecular interactions between the components. Steady-state fluorescence studies showed efficient energy transfer from (1) TPA* to the corrole and subsequent electron transfer from (1) corrole* to fullerene. Further studies involving femtosecond and nanosecond laser flash photolysis confirmed electron transfer to be the quenching mechanism of corrole emission, in which the electron-transfer products, the corrole radical cation (Cor(⋅+) in Cor-C60 and TPA-Cor(⋅+) in TPACor-C60) and fullerene radical anion (C60(⋅-)), could be spectrally characterized. Owing to the close proximity of the donor and acceptor entities in the dyad and triad, the rate of charge separation, kCS , was found to be about 10(11)  s(-1), suggesting the occurrence of an ultrafast charge-separation process. Interestingly, although an order of magnitude slower than kCS , the rate of charge recombination, kCR , was also found to be rapid (kCR ≈10(10)  s(-1)), and both processes followed the solvent polarity trend DMF>benzonitrile>THF>toluene. The charge-separated species relaxed directly to the ground state in polar solvents while in toluene, formation of (3) corrole* was observed, thus implying that the energy of the charge-separated state in a nonpolar solvent is higher than the energy of (3) corrole* being about 1.52 eV. That is, ultrafast formation of a high-energy charge-separated state in toluene has been achieved in these closely spaced corrole

  18. Electronic structure of benzene adsorbed on Ni and Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M.; Nilsson, A.; Wassdahl, N. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  19. 支持向量机算法用于C60溶解度的研究%Application of Algorithm of Support Vector Machine for Study on the Solubility of C60

    Institute of Scientific and Technical Information of China (English)

    毕韶丹; 张向东; 关宏宇

    2005-01-01

    采用支持向量机算法,建立了C60在有机溶剂中溶解度关系的数学模型.研究了C60溶解度与有机溶剂折光率nD、介电常数ε、摩尔体积Vm、Hildebrand溶解度参数δ、表面张力f、偶极矩μ等物理化学参数之间的关系.结果表明,支持向量机算法预报准确率优于遗传算法和Fisher法,并能很好地克服过学习问题.

  20. Electronic and electrochemical doping of graphene by surface adsorbates

    OpenAIRE

    Hugo Pinto; Alexander Markevich

    2014-01-01

    Many potential applications of graphene require its precise and controllable doping with charge carriers. Being a two-dimensional material graphene is extremely sensitive to surface adsorbates, so its electronic properties can be effectively modified by deposition of different atoms and molecules. In this paper, we review two mechanisms of graphene doping by surface adsorbates, namely electronic and electrochemical doping. Although, electronic doping has been extensively studied and discussed...