Molecular-dynamics simulations of the dynamical excitations in commensurate submonolayer films of nitrogen molecules on graphite

F. Y. Hansen, L. W. Bruch, and H. Taub
Phys. Rev. B 54, 14077 – Published 15 November 1996
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Abstract

The dynamics of commensurate submonolayer solids of N2 molecules adsorbed on the basal planes of graphite have been studied using molecular-dynamics simulations. The calculations yielded the temperature dependence of the Brillouin-zone-center gap in the acoustic-phonon branches, for comparison with inelastic neutron-scattering experiments on the submonolayer solid. The calculated frequency gap was the same in submonolayer and monolayer films at low temperatures. At intermediate temperatures, the diffusive molecular motion associated with the presence of vacancies caused the gap mode to be less clearly defined in the coherent scattering function. Diffusion constants are calculated at submonolayer coverages, and temperatures up to 40 K for a population of molecules identified as mobile. © 1996 The American Physical Society.

  • Received 2 October 1995

DOI:https://doi.org/10.1103/PhysRevB.54.14077

©1996 American Physical Society

Authors & Affiliations

F. Y. Hansen

  • Department of Physical Chemistry, Technical University of Denmark, FKI-206-DTU, DK-2800, Lyngby, Denmark

L. W. Bruch

  • Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706

H. Taub

  • Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, Missouri 65211

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Issue

Vol. 54, Iss. 19 — 15 November 1996

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