| Autor: |
Yu Wang, Shie-Ming Peng, Chung-Yuan Mou, Likey Chen, Feng-Yin Li |
| Jazyk: |
angličtina |
| Rok vydání: |
2002 |
| Předmět: |
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| Zdroj: |
International Journal of Molecular Sciences, Vol 3, Iss 1, Pp 38-55 (2002) |
| Druh dokumentu: |
article |
| ISSN: |
1422-0067 |
| DOI: |
10.3390/i3010038 |
| Popis: |
Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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