First principle self-assembly simulation of the Ti14C13 and Ti13C14 nanoclusters

A.Lisenko,
 
V.Ogorodnikov,
  

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, 2014, #16
http://www.materials.kiev.ua/article/823

Abstract

A series of numerical experiments on segmentation of flat forms Ti5C4 and Ti4C5 in nanoclusters Ti14C13 and Ti13C14 were performed. Result of self-assembly depends on the relative distance and orientation of free planes. Long-range interactions between the metal atoms and subsequent formation bonds Ti—C lead into a final configuration. Calculations were carried out in the framework of density functional theory using software complex "Gaussian’03".


GAUSSIAN "03, NANOCLUSTERS TIC, SELF-ASSEMBLY NANOCLUSTERS