Phys. Rev. B 64, 201403(R) (2001) [4 pages]Unified description of molecular conduction: From molecules to metallic wires
We describe a rigorous and yet computationally simple way of calculating conductance properties of molecular conductors, using self-energy matrices to partition the overall structure into a molecular device and contacts. The standard methods of quantum chemistry are combined self-consistently with a nonequilibrium Green’s function formalism to describe transport in an open system under bias. We employ our method to demonstrate the transition between two limiting cases of molecular conduction: metallic conduction in a gold nanowire and resonant conduction in a phenyl dithiol molecule. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.64.201403
DOI:
10.1103/PhysRevB.64.201403
PACS:
85.65.+h, 73.23.-b, 31.15.Ar
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