期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3615492
关键词
ab initio calculations; electrical conductivity transitions; molecular electronics; organic compounds
资金
- National Natural Science Foundation of China (NNSFC) [10674027]
- 973-projects [2006CB921300, 2011CB921803]
- China Scholarship Council
- U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001059]
We have explored the electronic transport properties of porphyrin-ethyne-benzene conjugates using an ab initio method. The results indicate that these ethyne-bridged phenyl porphyrin molecules can be used as candidates for molecular switching devices. The coplanar conformation of phenyl and porphyrin moieties allows a far larger current than the perpendicular conformation due to the near vanishing overlap of the frontier molecular orbitals (pi channels) in the porphyrin and phenyl parts in the latter. Higher current ratios of ON/OFF states can be obtained if amino or nitro substituent is placed at the position meta to the bridge connecting the pi systems of the molecule. The substituent group affects the electronic state energy of the entire molecule in coplanar conformation, while only affecting the local part in perpendicular conformation. More complex ethyne-bridged diphenyl porphyrin molecules are found to yield more complex and interesting switching effects. Our results suggest that such molecular wires composed of appropriate pi-conjugated molecules, can generally display perfect switching function and the efficiency can be tuned flexibly by adding certain substituent groups to the conjugates. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615492]
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