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

Flemming Yssing Hansen, Ludwig Walter Bruch, H. Taub

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Abstract

The dynamics of commensurate submonolayer solids of N-2 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.
Original languageEnglish
JournalPhysical Review B
Volume54
Issue number19
Pages (from-to)14077-14081
ISSN2469-9950
DOIs
Publication statusPublished - 1996

Bibliographical note

Copyright (1996) American Physical Society.

Keywords

  • N-2
  • TRANSITION
  • CORRUGATION
  • PHASES
  • LATTICE-DYNAMICS
  • MONOLAYERS

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