Density-functional calculation of van der Waals forces for free-electron-like surfaces

E. Hult, P. Hyldgaard, Jan Rossmeisl, B.I. Lundqvist

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Abstract

A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study shows that the van der Waals density functional is applicable to realistic surfaces. The need for physically correct surface models, especially for open surfaces, is also illustrated. Finally the parameters for the anisotropic interaction of O-2 with Al are calculated.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume64
Issue number19
Pages (from-to)195414
ISSN0163-1829
DOIs
Publication statusPublished - 2001

Bibliographical note

Copyright (2001) American Physical Society

Keywords

  • METAL-SURFACES
  • DIATOMIC-MOLECULES
  • DISSOCIATIVE ADSORPTION
  • REFERENCE-PLANE POSITION
  • EXCHANGE-CORRELATION ENERGY
  • VANDERWAALS INTERACTION
  • GENERALIZED GRADIENT APPROXIMATION
  • ROTATIONAL STATE
  • GRAZING-INCIDENCE
  • MOLECULAR-DYNAMICS

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