Atomic Structure and Cohesion Energy of Isolated SiC Clusters

Abstract

Ab initio calculations of the atomic and electronic structure and cohesion energy of Si60C60 fullerene-like clusters have been performed. For the first time, a model of a two-layer cluster Si12C12@Si48C48 with mixed sp2/sp3 bonds has been built. Ab initio calculations were carried out in the framework of the theory of the electron density functional and the hybrid functional B3LYP. The stability and width of the energy gap of the clusters were estimated depending on their geometry. It is shown that the stability of the two-layer cluster Si12C12@Si48C48 exceeds the stability of other clusters with the same number of atoms, but is inferior to the structure of sphalerite to the SiC cluster. In the process of relaxation, a two-layer cluster has an outward shift of the surface layer.