Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study

S. Piccinin, Annabella Selloni, S. Scandolo, Roberto Car, G. Scoles

Research output: Contribution to journalArticle

57 Scopus citations

Abstract

The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.

Original languageEnglish (US)
Pages (from-to)6729-6735
Number of pages7
JournalJournal of Chemical Physics
Volume119
Issue number13
DOIs
StatePublished - Oct 1 2003

All Science Journal Classification (ASJC) codes

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

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