Quantumchemical analysis of interaction of atomic hydrogen with boron nanotubes of various structural modifications

Abstract

This article presents the results of theoretical research of the influence of structural modifications of boron nanotubes on their electronic structure and conductive characteristics as well as the results of calculations of the sorption properties of single-walled boron nanotubes to atomic hydrogen. Features of external adsorption mechanisms of H atom on the surfaces of small diameter boron nanotubes with various configuration and the changes of a carrying-out and charging condition of the hydrogenated nanotube systems caused by these process are discussed. The calculations were performed using the models of ionic-built covalent cyclic cluster and molecular cluster using semi-empirical scheme MNDO.

Keywords

• boron nanotubes
• structural modifications
• conductivity state
• electron-energy structure
• adsorption of atomic hydrogen