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

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Gold
pseudopotentials
slabs
gold
Molecules
Molecular dynamics
simulation
Metals
molecules
Computer simulation
molecular dynamics
metals

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

An effective pseudopotential for modeling gold surface slabs for ab initio simulations. / Rousseau, Roger; Mazzarello, Riccardo; Scandolo, Sandro.

In: ChemPhysChem, Vol. 6, No. 9, 05.09.2005, p. 1756-1760.

Research output: Contribution to journalArticle

Rousseau, Roger ; Mazzarello, Riccardo ; Scandolo, Sandro. / An effective pseudopotential for modeling gold surface slabs for ab initio simulations. In: ChemPhysChem. 2005 ; Vol. 6, No. 9. pp. 1756-1760.
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