Исследование взаимодействия кислорода с поверхностью боросодержащих нанотрубок

Abstract

Studies of semiconductor carbon nanotubes show that they are extremely sensitive to the chemical environment, and the effects of oxygen drastically change their properties. It has been found that narrow-zone semiconductor carbon tubes can be converted into an apparent metal by such action. Since other types of nanotubes, such as boron-carbon nanotubes of the BC3 type and boron-nitride BN nanotubes, are of great interest, it seems important to investigate whether they are capable of absorbing atomic and molecular oxygen. The study was conducted using the MNDO calculation method within molecular and ion-nested covalent-cyclic cluster models. The results of the study of the interaction of atomic and molecular oxygen with the external surfaces of boron-carbon (BC3), boron-nitride (BN) and boron nanotubes are considered: chair (n, n) and zigzag (n, 0) type. The study was performed by the MNDO method as part of a covalent-cyclic cluster model with embedded ions. Optimal geometry of adsorption complexes is determined and their main electronic and energy properties are described. Boron-carbon nanotubes have been shown to be better oxygen adsorbents than other types of nanotubes considered.