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

doi:10.1063/1.1386806

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 journal › Article › peer-review

137 Scopus citations

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 language	English
Pages (from-to)	4776-4786
Number of pages	11
Journal	Journal of Chemical Physics
Volume	115
Issue number	10
DOIs	https://doi.org/10.1063/1.1386806
State	Published - Sep 8 2001
Externally published	Yes

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

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