First-principles study of interaction of lithium atoms with H-adsorbed (3, 3) single-walled carbon nanotube

Abstract

In this paper, we have employed density functional theory to investigate the adsorption mechanisms of one lithium atom on sidewalls of H-adsorbed (3, 3) single-walled carbon nanotubes (SWCNTs) which have vacancy defects. An understanding of influence of hydrogen adsorption and vacancy defects on lithium adsorption is obtained.