Next Article in Journal
Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones
Previous Article in Journal / Special Issue
Global Optimization by Adiabatic Switching
Article

From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

1
National Center For High-Performance Computing, Hsinchu, Taiwan, ROC
2
Department of Chemistry, National Taiwan University, Taipei, Taiwan 106, ROC
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2002, 3(1), 38-55; https://0-doi-org.brum.beds.ac.uk/10.3390/i3010038
Received: 19 September 2001 / Accepted: 28 January 2002 / Published: 31 January 2002
(This article belongs to the Special Issue From Nanoclusters to Proteins)
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. View Full-Text
Keywords: Metalwire; nanowire; organometallic complexes; metal-metal interaction; bond critical point Metalwire; nanowire; organometallic complexes; metal-metal interaction; bond critical point
Show Figures

Figure 1

MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i3010038

AMA Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i3010038

Chicago/Turabian Style

Li, Feng-Yin, Likey Chen, Chung-Yuan Mou, Shie-Ming Peng, and Yu Wang. 2002. "From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation" International Journal of Molecular Sciences 3, no. 1: 38-55. https://0-doi-org.brum.beds.ac.uk/10.3390/i3010038

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop