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

128 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

Fingerprint

Alkanes
Sulfhydryl Compounds
thiols
Gold
alkanes
Gages
Electronic structure
gold
Adsorption
gradients
adsorption
functionals
pseudopotentials
plane waves
interactions
electronic structure
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Interaction of short-chain alkane thiols and thiolates with small gold clusters : Adsorption structures and energetics. / Krüger, Daniel; Fuchs, Harald; Rousseau, Roger; Marx, Dominik; Parrinello, Michele.

In: Journal of Chemical Physics, Vol. 115, No. 10, 08.09.2001, p. 4776-4786.

Research output: Contribution to journalArticle

Krüger, Daniel ; Fuchs, Harald ; Rousseau, Roger ; Marx, Dominik ; Parrinello, Michele. / Interaction of short-chain alkane thiols and thiolates with small gold clusters : Adsorption structures and energetics. In: Journal of Chemical Physics. 2001 ; Vol. 115, No. 10. pp. 4776-4786.
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