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

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

doi:10.1021/nl803635t

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

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

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 language	English (US)
Pages (from-to)	1770-1774
Number of pages	5
Journal	Nano Letters
Volume	9
Issue number	5
DOIs	https://doi.org/10.1021/nl803635t
State	Published - May 13 2009

ASJC Scopus subject areas

Bioengineering
General Chemistry
General Materials Science
Condensed Matter Physics
Mechanical Engineering

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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.",

author = "Sina Yeganeh and Ratner, {Mark A.} and Michael Galperin and Abraham Nitzan",

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T2 - Voltage-dependent conductance calculations of benzene-1,4-dithiol

AU - Yeganeh, Sina

AU - Ratner, Mark A.

AU - Galperin, Michael

AU - Nitzan, Abraham

PY - 2009/5/13

Y1 - 2009/5/13

N2 - 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.

AB - 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.

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JO - Nano Letters

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

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