4.7 Article

Organometallic molecular rectification

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JOURNAL OF CHEMICAL PHYSICS
卷 124, 期 2, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.2141955

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We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules. (c) 2006 American Institute of Physics.

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