Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules
| Autor: | Nguyen, Huy Duy, Ono, Tomoya |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Jpn. J. Appl. Phys. 54 055201 (2015) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.7567/JJAP.54.055201 |
| Popis: | We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found that the conductance of a molecular junction in which phenyl and porphyrin rings are perpendicular is reduced by three orders of magnitude compared with that of a junction in which the phenyl and porphyrin rings are coplanar. In the coplanar configuration, electrons are transmitted through $\pi$ states, which extend over the whole molecule. In the perpendicular configuration, the conductance is suppressed because of the reduction of electron hopping between $\pi$ states of the phenyl ring and $\sigma$ states of the porphyrin ring. Comment: 11 pages |
| Databáze: | arXiv |
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