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

摘要

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 the density functional theory. We find that a single Ga atom favorably adsorbs at the center site (H) of a hexagonal ring and diffuses on the inner wall of a perfect CNT with very low energy barriers. In the case of CNTs containing monovacancies, a single Ga atom can heal the topological structure of a monovacancy in a (8, 8) CNT but not in a (12, 0) CNT. Our calculations show that the Ga atom adsorbed at the monovacancy in the CNT can alter the electronic structure of the tube significantly.