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...
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| Format: | Others |
| Language: | en_US |
| Published: |
2009
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| Online Access: | http://ndltd.ncl.edu.tw/handle/53572486469200024874 |
| Summary: | 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 different method and test the conductance with different basis set on TranSIESTA-C, and compare the conductance of DTB with electrode was fixed.
(ii)We use TranSIESTA-C to optimize the zigzag(8,0)-nanotube with NO2 adsorb on different site under periodic boundary condition(PBC). We have successfully to measure the conductance under low bias with NO2 adsorb on Carbon Nanotube(CNT), it’s consistent with the Kong’s experiment that was published in Science in 2000 years.
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