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

† A.Lisenko,

V.Ogorodnikov,

V.Kartuzov

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka 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

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

† A.Lisenko, V.Ogorodnikov, V.Kartuzov

Abstract

Publications

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

† A.Lisenko,

V.Ogorodnikov,

V.Kartuzov