Abstract
Most models on electron transport in molecular junctions implicitly assume that there is only one potential energy surface (PES) involved in transport. The current and/or the voltage across the junction may invalidate this assumption in a number of important situations. We recently developed a model for the description of STM-induced unimolecular surface reactions as an electronic cotunneling process that takes explicitly into account the possibility of coupling of two PES via the interaction between the molecule and the electrode as described by the self-energy. In this contribution we extend our model in the framework of a theory of nonadiabatic tunneling developed by Zhu and Lin. Our results may be of importance in the context and current and voltage-induced processes in nano-junctions and also on a more fundamental level to broaden our understanding of the relationship between molecular conductance and electron transfer reactions.
| Original language | English |
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| Title of host publication | Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) |
| Number of pages | 3 |
| Volume | 963 |
| Publication date | 1 Dec 2007 |
| Edition | 2 |
| Pages | 235-237 |
| ISBN (Print) | 9780735404786 |
| DOIs | |
| Publication status | Published - 1 Dec 2007 |
| Event | International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece Duration: 25 Sept 2007 → 30 Sept 2007 |
Conference
| Conference | International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 |
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| Country/Territory | Greece |
| City | Corfu |
| Period | 25/09/2007 → 30/09/2007 |
| Sponsor | Eur. Soc. Comput. Methods Sci. Eng. ESCMSE, Ministry of National Education and Religious Affairs, E4 Computer Engineering |
Keywords
- Electron transport
- Molecular junctions
- Non-adiabatic