Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3271393
Keywords
adsorbed layers; charge transfer states; electronic structure; exchange interactions (electron); gold; HF calculations; interface states; localised states; metal clusters; organic compounds
Funding
- ERC [207441]
- European Research Council (ERC) [207441] Funding Source: European Research Council (ERC)
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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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