Vacancy transport properties in boron-carbon BC_3 nanotubes

Abstract

In this article results of computer modeling of processes of ionic conductivity of boron-carbon nanotubes (6,0) of BC_ n type, where n = 3 are presented. Two types of a relative positioning of boron and carbon atoms are considered. The research was performed using the MNDO method within the framework of a molecular cluster model. For investigation of ionic conductivity process the vacancy formation has been modeled. Energetic and electronic characteristics of these processes have been carried out. The vacancy migration process has been modeled. The conductivity coefficient dependence of temperature has been found.

Keywords

• boron-carbon nanotubes
• vacancy
• v-defect
• transport properties
• ionic conductivity
• activation energy
• vacancy migration
• semi-empirical methods of investigation