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 | |
| Publication status | Published - Sep 8 2001 |
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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 journal › Article
}
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
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.
UR - http://www.scopus.com/inward/record.url?scp=0035828361&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035828361&partnerID=8YFLogxK
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 -