Model and properties of nanodiamond С120 particle

 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2012, #14
http://www.materials.kiev.ua/article/607

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 Th 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.


COMPUTER MATERIALS SCIENCE, ELECTRONIC STRUCTURE, NANODIAMOND, ONION