U. Schwingenschloegl, C. Schuster
Dec 19, 2006
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Journal
Chemical Physics Letters
Abstract
Abstract We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S–C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.