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 journalArticle

47 Citations (Scopus)

Abstract

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
Volume9
Issue number5
DOIs
Publication statusPublished - May 13 2009

Fingerprint

Benzene
thiols
benzene
Electric potential
electric potential
Green's function
Gold
Electronic structure
Density functional theory
Green's functions
gold
density functional theory
electronic structure
dithiol

ASJC Scopus subject areas

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

Cite this

Transport in state space : Voltage-dependent conductance calculations of benzene-1,4-dithiol. / Yeganeh, Sina; Ratner, Mark A; Galperin, Michael; Nitzan, Abraham.

In: Nano Letters, Vol. 9, No. 5, 13.05.2009, p. 1770-1774.

Research output: Contribution to journalArticle

Yeganeh, Sina ; Ratner, Mark A ; Galperin, Michael ; Nitzan, Abraham. / Transport in state space : Voltage-dependent conductance calculations of benzene-1,4-dithiol. In: Nano Letters. 2009 ; Vol. 9, No. 5. pp. 1770-1774.
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