Theoretical study of lithium adsorption on the surface of a bcn nanotube

This paper presents a theoretical study of the adsorption of lithium atoms on the surface of boron-carbon-nitride (BCN) nanotubes using density functional theory (DFT) at the level of theory B3LYP/6-31G. The aim of the study was to study the features of lithium atom adsorption on the surface of BCN nanotubes, including determining the optimal adsorption positions and adsorption energy. The results show that the adsorption of the lithium atom is most energetically advantageous to the position above the nitrogen atom, while a partial charge transfer occurs from the lithium atoms to the BCN nanotube. There is also a change in the band gap width. The data obtained indicate the possibility of using BCN nanotubes as promising materials for lithium-ion battery anodes.