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

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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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          Journal
          19 December 2006
          10.1016/j.cplett.2006.12.049
          cond-mat/0612478
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          Chem. Phys. Lett. 435, 100 (2007)
          7 pages, 5 figures, accepted by Chemical Physics Letters
          cond-mat.mes-hall cond-mat.mtrl-sci

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