Open AccessStudy of Oxygen Interaction with Surface of Boron-Containing Nanotubes
Author(s) -
С. В. Борознин,
AUTHOR_ID,
И. В. Запороцкова,
Н. П. Борознина,
Daria Zvonareva,
Pavel Zaporotskov,
Evgeniya An,
AUTHOR_ID,
AUTHOR_ID,
AUTHOR_ID,
AUTHOR_ID,
AUTHOR_ID
Publication year - 2021
Publication title -
nbi tehnologii/nbi tehnologii
Language(s) - English
Resource type - Journals
eISSN - 2713-1564
pISSN - 2658-3593
DOI - 10.15688/nbit.jvolsu.2021.4.4
Subject(s) - boron nitride , carbon nanotube , mndo , boron , materials science , selective chemistry of single walled nanotubes , adsorption , oxygen , covalent bond , carbon fibers , graphene , carbon nanobud , nanotechnology , optical properties of carbon nanotubes , chemical engineering , chemical physics , nanotube , molecule , chemistry , organic chemistry , composite material , composite number , engineering
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.