Investigation of the sorption properties of carbon nanotubes with different boron impurity contents

Since their discovery in the early 1990’s, carbon nanotubes (CNTs) have become the subject of numerous investigations into their electronic structure and energy spectrum parameters as well as their physico-chemical properties. Due to their high surface activity, nanotubes can be used as base components for the fabrication of various types of composites. However, along with carbon nanotubes, current research also focuses on theoretical and experimental investigation of non-carbon nanotubes, namely recently discovered boron-carbon nanotubes with different concentrations of boron in them (25% or 50%). This article presents the results of theoretical research into the properties of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme, as well as DFT method. The authors studied mechanism of Cl and O atoms sorption onto the external surface of single-walled armchair nanotubes. As result of the study, geometrical optimization of the sorption complexes was defined, and sorption energy values were obtained.