دورية
Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study
| العنوان: | Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study |
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| المؤلفون: | Feng, X. Y., Li, Zhenyu, Yang, Jinlong |
| المصدر: | The Journal of Physical Chemistry - Part C; December 2009, Vol. 113 Issue: 52 p21911-21914, 4p |
| مستخلص: | Using butane molecular wire as an example, based on density functional theory and the nonequilibrium Green’s function technique, we study the effect of anchoring groups on the transport properties of the corresponding molecular junctions. Consistent with available experimental data, we observe a conductance increase from amine to sulfide and phosphide anchoring groups. This behavior can be understood with the tunneling barrier model, where the p orbital energy of N, S, or P determines the energy of the highest occupied molecular orbital and thus the barrier height. Our results demonstrate the critical role of anchoring group chemistry in molecular electronics. |
| قاعدة البيانات: | Supplemental Index |
| تدمد: | 19327447 19327455 |
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| DOI: | 10.1021/jp908347s |