An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine

Alexander Schnurpfeil; SONG Bo; Martin Albrecht

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An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine

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@@ We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wavefunction-based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green function formalism. Our procedure is demonstrated for a dithiolethine molecule located between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.

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《中国物理快报：英文版》 |2006年第3期|689-692|共4页
作者
Alexander Schnurpfeil; SONG Bo; Martin Albrecht;
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作者单位

Theoretical Chemistry FB08, University Siegen, 57068 Siegen, Germany;

Institute for Theoretical Chemistry, University of K(o)ln, 50939 K(o)ln, Germany;

Department of Physics, Beijing Technology and Business University, Beijing 100037;

Theoretical Chemistry FB08, University Siegen, 57068 Siegen, Germany;

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正文语种 chi
中图分类物理学;
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An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine

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