Ab initio study of the structural and electronic properties of carbon nanowires

An ab initio study of the structural and electronic properties of carbon nanowires C-n 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. (c) 2006 Elsevier Ltd. All rights reserved.