From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation
| Autor: | Feng-Yin Li, Shie-Ming Peng, Chung-Yuan Mou, Likey Chen, Yu Wang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2002 |
| Předmět: |
Electron density
Materials science Nanowire Conductivity Topology Catalysis Metal L-edge Inorganic Chemistry Metal lcsh:Chemistry Cluster (physics) Physical and Theoretical Chemistry Electronic band structure Molecular Biology lcsh:QH301-705.5 Spectroscopy Metalwire organometallic complexes metal-metal interaction Metal K-edge Organic Chemistry General Medicine Computer Science Applications lcsh:Biology (General) lcsh:QD1-999 visual_art nanowire visual_art.visual_art_medium bond critical point |
| Zdroj: | International Journal of Molecular Sciences, Vol 3, Iss 1, Pp 38-55 (2002) International Journal of Molecular Sciences Volume 3 Issue 1 Pages 38-55 |
| ISSN: | 1422-0067 |
| Popis: | 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: | OpenAIRE |
| Externí odkaz: |
|