Chemical Physics Letters, Vol.442, No.4-6, 384-389, 2007
From a fullerene-like cage (SiC)(12) to novel silicon carbide nanowires: An ab initio study
We have performed ab initio calculations on the stability and structural and electronic properties of the fullerene-like cage (SiC)(12) and its derivative products, the (SiC)(12)-(SiC)(12) dimers and (SiC)(12)-based nanowires. The (SiC)(12)-(SiC)(12) dimers and (SiC)(12)-based nanowires are found more stable than the (SiC)(12). The optimized configurations of the (SiC)(12)-based nanowires are especially regular and exhibit stable dumbbell-shaped chain structures. The electronic structure calculations indicate that the two novel (SiC)12-based nanowires have band gaps of 1.586 eV and 2.055 eV, respectively, which may be promising for application in nanotechnology. (c) 2007 Elsevier B.V. All rights reserved.