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Transport in State Space: Voltage-Dependent Conductance Calculations of Benzene-1,4-dithiol

Author(s):

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

Journal:

Nano Letters

Year:

2009

Volume:

9

Pages

1770-1774

DOI:

10.1021/nl803635t

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.

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