Electrostatic forces and the frequency spectrum of a monolayer solid of linear molecules on graphite

Flemming Yssing Hansen, Ludwig Walter Bruch, S. E. Roosevelt

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Abstract

Electrostatic energies which arise from aspherical atomic charge distributions in a graphite substrate are included in the modeling of a commensurate molecular monolayer. For the planar (two-in) herringbone lattice of nitrogen on graphite such terms may resolve a discrepancy with experimental data for the Brillouin-zone-center frequency gap. The treatment includes consideration of a generalized (two-out) herringbone lattice and of the screening by the graphite of electrostatic fields from the multipole moments of adsorbed molecules. A small adjustment to a previous approximation for the latter process leads to stable modeling of the commensurate monolayer solid of carbon monoxide on graphite.
Original languageEnglish
JournalPhysical Review B
Volume45
Issue number19
Pages (from-to)11238-11248
ISSN2469-9950
DOIs
Publication statusPublished - 1992

Bibliographical note

Copyright (1992) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • SURFACE
  • NITROGEN
  • CHARGE
  • CO
  • LATTICE-DYNAMICS
  • BASAL-PLANE
  • PREDICTED PROPERTIES
  • N-2 MONOLAYERS

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