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  • Articles  (2)
  • American Institute of Physics (AIP)  (2)
  • 2000-2004  (2)
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2456-2469 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dissociation of fast nitrogen molecules with kinetic energies ranging from 200 to 2000 eV/atom was studied for grazing collisions with various fcc surfaces. At these energies, the dissociation is caused by vibrational and rotational excitation, the latter being favored for scattering along the surface semichannels. N2 is chemically inert and interacts mainly elastically with the surfaces. A controversial question is the role of the dynamic screening of the molecular constituents by the bulk electron gas during the dissociation process. Another interesting issue is the dependence of the dissociation probability on the azimuthal scattering angle—the fragmentation is highest for the low indexed direction. We treat both problems, by comparing results obtained from the different surfaces Pd(110), Ag(110), and Pt(110). The experimental data are compared to molecular dynamics simulations based on realistic interaction potentials as obtained from density functional theory calculations. The potentials are improved by adding an explicit dependence of the intramolecular bond strength on the molecule surface distance z, which leads to excellent agreement of experiment and simulations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 3215-3222 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Vitreous selenium is used extensively for light detection. Its photoconducting properties are altered by structural relaxation near room temperature. X-ray diffraction, densiometry, and calorimetry are used to determine the change of the glass state during relaxation. Annealing for 24 h at 300 K increases the density by 0.14% and lowers the enthalpy by 105 J/mol. The structure factor of cast samples was measured before and after annealing, and reverse Monte Carlo models of the structure of selenium glass were generated to match the data for the quenched and annealed states. Atoms in amorphous selenium are arranged in randomly oriented chains. In the model clusters annealing effects are found by analyzing inter- and intrachain distances, bond angle distributions, and dihedral angle distributions. The average bond length remains unchanged upon annealing, while the distribution of bond lengths becomes narrower by 1.2%. Distances between atoms in adjacent chains decrease by about 0.03%, i.e., the selenium chains move closer together, and the distribution of interchain distances becomes narrower. Bond angles within the chains are affected slightly. The mean bond angle decreases by 0.016°, which indicates a greater folding of the selenium chains and represents an evolution towards the angles found in crystalline selenium phases. The bond angle distribution for the annealed state is 0.006° narrower. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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