ELECTROSTATIC FORCES AND THE FREQUENCY-SPECTRUM OF A MONOLAYER SOLID OF LINEAR-MOLECULES ON GRAPHITE

Article

关键词: PREDICTED PROPERTIES;    ELECTRONIC-STRUCTURE;    LATTICE-DYNAMICS;    N-2 MONOLAYERS;    BASAL-PLANE;    CO;    NITROGEN;    SURFACE;    CHARGE;   

DOI  :  10.1103/PhysRevB.45.11238

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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