Bonding Nature, Structural Optimization, and Energetics studies of SiC Graphitic-Like layer Structures and Single/Double Walled Nanotubes

Abstract

The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the DFT-based Vienna ab-inito simulation package. The bonding nature of atoms in the optimized structures has been examined using a local analysis technique based on a self-consistent and environment-dependent semi-empirical Hamiltonian. Results of our studies reveal that stabilized SiC graphitic-like layer structures possess the sp2 bonding nature, different from the sp3 bonding nature in bulk SiC. Such flexibility in bonding configurations between Si and C atoms holds the possibility for a wide range of stable SiC-based structures, similar to those for carbon-based structures. In the case of SiC-based nanotubes, we have calculated quantities such as the strain energy, the degree of buckle in the cylindrical shell, and bond charges between Si and C atoms, to obtain an understanding of the optimized structures. The optimized interlayer spacing of SiC graphitic-like multilayer sheets has been found to depend on the ordering of atoms in different layers of the SiC graphitic-like structure (0.37 nm for the Si-C sequence of bilayer arrangement versus 0.48 nm for either the Si-Si or the C-C sequence of bilayer arrangement). These observations may be attributed to the Coulomb interactions due to the charge redistribution among Si and C atoms. On the other hand, the existence of two different ranges of interlayer separation in SiC double-walled nanotubes (0.38 nm for zigzag and 0.48 nm for armchair) is found to be related to whether the dominant interlayer neighbors are of the Si-C type or the Si-Si and C-C types.