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.