Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376810 | Chemical Physics | 2006 | 10 Pages |
Abstract
We examine the effects of self-repulsion on the predictions of charge distribution in biased molecular junctions by the local density functional theory methods. This is done using a functional with explicit long-range exchange term effects [R. Baer, D. Neuhauser, Phys. Rev. Lett. 94 (2005) 043002]. We discuss in detail the new density functional, pointing out some of the remaining difficulties in the theory. We find that in weakly coupled junctions (the typical molecular electronics case) local-density functionals fail to describe correctly the charge distribution in the intermediate bias regime.
Related Topics
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Physical and Theoretical Chemistry
Authors
Roi Baer, Ester Livshits, Daniel Neuhauser,