Computational Modeling of single-molecule devices
碩士 === 國立中興大學 === 化學系所 === 97 === Based on density functional theory(DFT) combined with real-space nonequilibrium Green’s function (NEFG) formalism. We have successfully finished the DTB(di-thiol-benzene) and CNT sensor conductance determination. (i)We use G03W to optimize di-thiol-benzene(DTB) with...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
2009
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| Online Access: | http://ndltd.ncl.edu.tw/handle/53572486469200024874 |