Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone-Wales defects using density functional theory

- Atomic and molecular oxygen adsorption on BC3 nanotubes is studied by DFT methods.
- Perfect BC3 nanotubes and four types of Stone-Wales defects are considered.
- Adsorption of O is always exothermic, but for O2 it is sometimes endothermic.
- Molecular oxygen is chemisorbed and produces spin-singlet states.
- O2 adsorption on SW-CC-c system results in a half-metallic antiferromagnet.

Density functional theory calculations are used to study the adsorption of chemical species including oxygen atom and oxygen molecule on the perfect and defective BC3 nanotubes. Stone-Wales topological defects with four different bond rotations have been examined. The adsorption of atomic oxygen is exothermic in all cases, while for the molecular oxygen, some sites showed endothermic adsorption. Comparative studies on the adsorption of these chemical species shows the maintenance of semiconductive behavior of nanotubes, except for one of the systems, the defected nanotube with a circumferential C-C bond rotation. In this system, the adsorption of molecular oxygen generates a half-metallic antiferromagnet. The results obtained in this paper are relevant for chemical sensing and spintronics applications.