The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces (Articolo in rivista)

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  • The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/qua.22548 (literal)
Alternative label
  • Della Sala F., Fabiano E., Laricchia S., D'Agostino S. and Piacenza M. (2010)
    The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces
    in International journal of quantum chemistry
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Della Sala F., Fabiano E., Laricchia S., D'Agostino S. and Piacenza M. (literal)
Pagina inizio
  • 312 (literal)
Pagina fine
  • 323 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://onlinelibrary.wiley.com/doi/10.1002/qua.22548/abstract (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 6 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. CNR INFM, Natl Nanotechnol Lab, I-73100 Lecce, Italy (Della Sala F., Fabiano E., Laricchia S., D'Agostino S., Piacenza M.) 2. IIT, Ctr Biomol Nanotechnol, I-73100 Lecce, Italy (Della Sala F.) (literal)
Titolo
  • The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces (literal)
Abstract
  • We investigate the ability of different density functional methods to describe the electronic properties of isolated gold clusters, self-assembled monolayers (SAM) of oligophenylthiols (including the depolarization effect), and the biphenylthiol/gold interface. To elucidate the role of the exchange interaction, we consider a hierarchy of functionals including conventional (e.g., within the gradient corrected approximation), hybrid, and effective exact-exchange functionals, namely the Localized Hartree-Fock (LHF) method, which is free from the self-interaction-error (SIE). We find that conventional exchange-correlation functionals cannot well describe the energy-level alignment at the metal/organic interface and predict a negligible metal-molecule charge-transfer. In addition, an overestimation of dipole moments and polarization effects are obtained in oligophenylthiols, leading to a wrong description of the SAM depolarization effect. Both limitations are mostly overcome if exact-exchange contributions are taken into account either using an hybrid functional or the LHF method. In particular, an accurate description of the metal/organic interface is only achieved using SIE free methods. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2162-2171, 2010 (literal)
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