Transport in state space: Voltage-dependent conductance calculations of benzene-1,4-dithiol

Sina Yeganeh, Mark A. Ratner, Michael Galperin, Abraham Nitzan

Research output: Contribution to journalArticlepeer-review

50 Citations (Scopus)


We implement a method to study transport in a basis of many-body molecular states using the nonequilibrium Hubbard Green's function technique. A well-studied system, a junction consisting of benzene-dithiol on gold, is the focus of our consideration. Electronic structure calculations are carried out at the Hartree-Fock (HF), density functional theory (DFT), and coupled-cluster singles and doubles (CCSD) levels, and multiple molecular states are included in the transport calculation. The conductance calculation yields new information about the transport mechanism in BDT junctions.

Original languageEnglish
Pages (from-to)1770-1774
Number of pages5
JournalNano letters
Issue number5
Publication statusPublished - May 13 2009

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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