Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics

Daniel Krüger, Harald Fuchs, Roger Rousseau, Dominik Marx, Michele Parrinello

Research output: Contribution to journalArticle

132 Citations (Scopus)

Abstract

A study was conducted to gauge various electronic structure methods, in particular density functionals of the generalized gradient approximation (GGA) type. The plane wave/pseudopotential data based on the Becke-Perdew ("P86") gradient-corrected density functional were compared to HF, MP2, QCISD/QCISD(T) as well as B3LYP results concerning both structures and energetics. Finally, the resulting data was analyzed in detail.

Original languageEnglish
Pages (from-to)4776-4786
Number of pages11
JournalJournal of Chemical Physics
Volume115
Issue number10
DOIs
Publication statusPublished - Sep 8 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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