期刊
CHEMICAL PHYSICS
卷 281, 期 2-3, 页码 171-187出版社
ELSEVIER
DOI: 10.1016/S0301-0104(02)00496-2
关键词
molecular electronics; first-principles; DFT; NEGF
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of the molecule more obvious. We use our method to interpolate between two extreme examples of transport through a molecular wire connected to gold(l 11) contacts: band conduction in a metallic (gold) nanowire, and resonant conduction through broadened, quasidiscrete levels of a phenyl dithiol molecule. We obtain several quantities of interest like I-V characteristics, electron density and voltage drop along the molecule. (C) 2002 Published by Elsevier Science B.V.
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