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Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding

Udo Schwingenschloegl·Cosima Schuster
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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.

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Udo Schwingenschloegl, Cosima Schuster. 2006-12-19. Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding. https://doi.org/10.1016/j.cplett.2006.12.049

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