An effective pseudopotential for modeling gold surface slabs for ab initio simulations

Roger Rousseau, Riccardo Mazzarello, Sandro Scandolo

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

(Figure Presented) Molecule/metal interfaces: An effective 1 e- Au pseudopotential has been developed and used in conjunction with the standard 11 e- pseudopotential to model bulk-surface slabs. Ab initio molecular dynamics simulations of methyl-thiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on-top site of Au(111).

Original languageEnglish
Pages (from-to)1756-1760
Number of pages5
JournalChemPhysChem
Volume6
Issue number9
DOIs
Publication statusPublished - Sep 5 2005

Keywords

  • Ab initio calculations
  • Density functional calculations
  • Gold
  • Self-assembly
  • Thiolates

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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