Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

Tomonari Sumi, Yoshiko Sakai, Eisaku Miyoshi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Hartree-Fock and configuration-interaction calculations were performed for (Formula presented) Li and (Formula presented) LiOH, as models of Li/Cu(001) and LiOH/Cu(001), respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For (Formula presented) Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for (Formula presented) LiOH. On the other hand, simple cluster calculations without image charges gave poor results for work-function changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.

Original languageEnglish
Pages (from-to)4755-4760
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number7
DOIs
Publication statusPublished - Jan 1 1997
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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