Interaction between gallium atoms and the inner walls of single-walled carbon nanotubes

Abstract

The interaction between individual Ga atoms and the inner walls of both (8, 8) and (12, 0)carbon nanotubes (CNTs) is investigated using first principles calculations based on thedensity functional theory. We find that a single Ga atom favorably adsorbs at the centersite (H) of a hexagonal ring and diffuses on the inner wall of a perfect CNT withvery low energy barriers. In the case of CNTs containing monovacancies, a singleGa atom can heal the topological structure of a monovacancy in a (8, 8) CNT butnot in a (12, 0) CNT. Our calculations show that the Ga atom adsorbed at themonovacancy in the CNT can alter the electronic structure of the tube significantly.