Stabilities of silicon carbide nanocones: a nanocluster-based study

Abstract

A systematic study of silicon carbide nanocones of different disclination angles and different tip geometries using the finite cluster approximation is presented. The geometries of the nanocones have been spin optimized using the hybrid functional B3LYP (Becke’s three-parameter exchange functional and the Lee–Yang–Parr correlation functional) and the all electron 3-21G* basis set. The study indicates that the binding energy per atom or the cohesive energy of the nanocones depends not only on the size of the nanocones but also on the disclination angle of the nanocones. The study also shows that the electronic properties of nanocones depend on disclination angles, size of the nanocone clusters, and the structure of edge of the nanocones. A study of binding energies, natural bond orbital (NBO) charge, density of states, and the gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) has been performed for all nanocones from disclination angles of 60° to 300°.