Kopf, Andreas and Saalfrank, Peter (2004) Electron transport through molecules treated by LCAO-MO Green's functions with absorbing boundaries. CHEMICAL PHYSICS LETTERS, 386 (1-3). pp. 17-24. ISSN 0009-2614, 1873-4448
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In this Letter, we present a method for calculating transport properties of molecular conductors using a time-independent scattering approach based on Green's functions with absorbing boundaries. The method, which has been used before for chemical reaction dynamics in a grid basis [Seideman, Miller, J. Chem. Phys. 96 (1992) 4412], is formulated here in an LCAO-MO form within simple Huckel theory and extended Huckel theory (EHT), respectively. Test calculations are for a quasi-one-dimensional atom chain. As a more realistic application, the organic molecules benzene-1,4-dithiolate and biphenyl-4,4'-dithiolate between gold electrodes are studied. (C) 2004 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CUMULATIVE REACTION PROBABILITY; SELF-ASSEMBLED MONOLAYERS; CONDUCTANCE; DEVICES; |
| Subjects: | 500 Science > 530 Physics 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jul 2021 10:01 |
| Last Modified: | 22 Jul 2021 10:01 |
| URI: | https://pred.uni-regensburg.de/id/eprint/37906 |
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