Theoretical study of stability composite nanotubes C—BN—C

A.Lisenko
 

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/824

Abstract

Within the framework of density functional theory using a software package designed Gaussian’03 next composite tube C—BN—C were calculated: NT with docking rings C(5,5)2BN(5,5)4C(5,5)2, NT with a connection pipe halves along axis C(5,5)8BN(5,5)8/2 and C40B20N20 with chaotic substitution of carbon atoms in the complete C(5,5) by boron and nit¬rogen atoms. It is shown that the cohesion and conductive properties essentially depend not only on the composition of individual nanotubes, but also on the type of distribution of atoms in them. Analysis of molecular orbitals considered tubes showed significantly different nature of the interatomic bonds in objects with different type of atomic ordering.


COMPOSITE NANOTUBES B—N—C, DENSITY FUNCTIONAL THEORY, GAUSSIAN "03