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From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation
National Center For High-Performance Computing, Hsinchu, Taiwan, ROC
Department of Chemistry, National Taiwan University, Taipei, Taiwan 106, ROC
* Authors to whom correspondence should be addressed.
Received: 19 September 2001; Accepted: 28 January 2002 / Published: 31 January 2002
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.
Keywords: Metalwire; nanowire; organometallic complexes; metal-metal interaction; bond critical point
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Li, F.-Y.; Chen, L.; Mou, C.-Y.; Peng, S.-M.; Wang, Y. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation. Int. J. Mol. Sci. 2002, 3, 38-55.
Li F-Y, Chen L, Mou C-Y, Peng S-M, Wang Y. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation. International Journal of Molecular Sciences. 2002; 3(1):38-55.
Li, Feng-Yin; Chen, Likey; Mou, Chung-Yuan; Peng, Shie-Ming; Wang, Yu. 2002. "From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation." Int. J. Mol. Sci. 3, no. 1: 38-55.