Research into boron-carbon nanotube modified by alkaline metal atoms

Abstract

We studied the mechanism of Li, K and Na atoms sorption on the external surface of single-walled BC5 nanotubes. We defined the optimal geometry of the sorption complexes and obtained the sorption energy values. The analysis of the band gap structure suggests that the band gap is insensitive to adsorption process. The electron density is located near the surface atoms of the tube.