Transport in state space: voltage-dependent conductance calculations of benzene-1,4-dithiol.
basic_science · Level V
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- Record sourced from PubMed, PMID 19323475.
- Also identified by DOI 10.1021/nl803635t.
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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.