Model and properties of nanodiamond С₁₂₀ particle

Abstract

Model of the nanodiamond particle size of ~1,2 nm with a mixed sp³/sp² type of bonds are proposed. A С₂₄ cluster symmetry T_h was taken as a base of the model. Within the framework of the B3LYP electron density hybride functional method with a set of 3—21G(d) basis functions a numerical investigation of the electronic structure has been performed. It is shown that the nanodiamond particle with a size of ~1,2 nm is metastable with respect to the carbon onion particle.