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An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine |
| Alexander Schnurpfeil1,2;SONG Bo3;Martin Albrecht1 |
| 1Theoretical Chemistry FB08, University Siegen, 57068 Siegen, Germany
2Institute for Theoretical Chemistry, University of Köln, 50939 Köln, Germany
3Department of Physics, Beijing Technology and Business University, Beijing 100037 |
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| Cite this article: |
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Alexander Schnurpfeil, SONG Bo, Martin Albrecht 2006 Chin. Phys. Lett. 23 689-692 |
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Abstract 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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| Keywords:
72.15.Qm
73.20.At
73.23.Hk
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Published: 01 March 2006
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| PACS: |
72.15.Qm
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(Scattering mechanisms and Kondo effect)
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73.20.At
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(Surface states, band structure, electron density of states)
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73.23.Hk
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(Coulomb blockade; single-electron tunneling)
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