Source:http://linkedlifedata.com/resource/pubmed/id/20025308
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
23
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| pubmed:dateCreated |
2009-12-22
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| pubmed:abstractText |
We investigate the role of the exact exchange in describing the biphenylthiol/gold interface. The study is performed by simulating the electronic properties of mercaptobiphenylthiol and aminobiphenylthiol molecules adsorbed on a Au(23) cluster, using local, semilocal and hybrid functionals and an effective exact exchange method, namely, the localized Hartree-Fock (LHF). We find that the local/semilocal functionals strongly underestimate the charge transfer and the bond dipole at the interface due to the self-interaction-error (SIE), which alters the correct level alignment. On the other hand the LHF method is SIE free and predicts a larger charge transfer and bond dipole. We also found that LHF results can be reproduced using hybrid functionals and that conventional local/semilocal correlation functionals are unable to improve over the exchange-only description.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Dec
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| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
21
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| pubmed:volume |
131
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
234101
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| pubmed:year |
2009
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| pubmed:articleTitle |
Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: the role of exact exchange.
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| pubmed:affiliation |
National Nanotechnology Laboratory of CNR-INFM, IIT Research Unit, Distretto Tecnologico ISUFI, Via per Arnesano, I-73100 Lecce, Italy.
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| pubmed:publicationType |
Journal Article
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