TY - JOUR
T1 - Interaction of short-chain alkane thiols and thiolates with small gold clusters
T2 - Adsorption structures and energetics
AU - Krüger, Daniel
AU - Fuchs, Harald
AU - Rousseau, Roger
AU - Marx, Dominik
AU - Parrinello, Michele
N1 - Copyright:
Copyright 2007 Elsevier B.V., All rights reserved.
PY - 2001/9/8
Y1 - 2001/9/8
N2 - 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.
AB - 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.
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U2 - 10.1063/1.1386806
DO - 10.1063/1.1386806
M3 - Article
AN - SCOPUS:0035828361
VL - 115
SP - 4776
EP - 4786
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 10
ER -