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arXiv · 1109.1920

Tight binding description of the electronic response of a molecular device to an applied voltage

Christophe Krzeminski·Christophe Delerue·Guy Allan
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Abstract

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good agreement with ab initio calculations and which may be applied to a large number of molecules. The voltage dependence of the molecular levels is mainly linear with slopes intimately related to the electronic structure of the molecules. We emphasize that the response to the applied voltage is an important feature which governs the behavior of a molecular device.

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Christophe Krzeminski, Christophe Delerue, Guy Allan. 2011-09-09. Tight binding description of the electronic response of a molecular device to an applied voltage. https://doi.org/10.1021/jp011263y

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