Article ID Journal Published Year Pages File Type
1590696 Progress in Crystal Growth and Characterization of Materials 2006 6 Pages PDF
Abstract
An ab initio study of the structural and electronic properties of carbon nanowires Cn with n = 1, 6 has been made within density functional theory (DFT) in the generalized gradient approximation (GGA). The present study reveals that all the wires are metallic. The binding energies (BE's) for all the optimized carbon wires are more or less similar. The C-C bond length increases with n up to n = 5 and decreases thereafter. The maximum electron density of states (DOS) is seen for the 4-C wire followed by 3-C and 5-C wires. The number of channels available for the electric conduction is large (7, 9) for n = 4-6. These features may be of great interest for achieving high conductivity.
Related Topics
Physical Sciences and Engineering Materials Science Materials Science (General)
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