Electronic transport in single molecules

We present a review of recent results on the non-linear transport properties of single molecules using density-functional theory. In particular, we investigate the role of contact chemistry and geometry, current-induced forces, and polarization effects induced by a gate field on the current–voltage...

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Bibliographic Details
Published in:Chemical physics 2002-08, Vol.281 (2), p.189-198
Main Authors: Di Ventra, M., Lang, N.D., Pantelides, S.T.
Format: Article
Language:English
Subjects:
Density-functional theory
Molecular wires
Transport
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Summary:We present a review of recent results on the non-linear transport properties of single molecules using density-functional theory. In particular, we investigate the role of contact chemistry and geometry, current-induced forces, and polarization effects induced by a gate field on the current–voltage characteristics of molecules for which experiments are available. The results show that single molecules, if appropriately tailored, have physical properties that could be useful in electronic applications.
ISSN:0301-0104
DOI:10.1016/S0301-0104(02)00530-X