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

U. Schwingenschlögl*, C. Schuster

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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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.

Original languageEnglish (US)
Pages (from-to)100-103
Number of pages4
JournalChemical Physics Letters
Issue number1-3
StatePublished - Feb 12 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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