First-principles study on structural and electronic properties of copper nanowire encapsulated into GaN nanotube

We present a systemic study of the structural and electronic properties of Cun nanowires (n=5, 9 and 13) encapsulated in armchair (8,8) gallium nitride nanotubes (GaNNTs) using the first-principles calculations. We find that the formation processes of these systems are all exothermic. The initial shapes are preserved without any visible changes for the Cu5@(8,8) and Cu9@(8,8) combined systems, but a quadratic-like cross-section shape is formed for the outer nanotube of the Cu13@(8,8) combined system due to the stronger attraction between nanowire and nanotube. The electrons of Ga and N atoms in outer GaN sheath affect the electron conductance of the encapsulated metallic nanowire in the Cu13@(8,8) combined system. But in the Cu5@(8,8) and Cu9@(8,8) combined systems, the conduction electrons are distributed only on the copper atoms, so charge transport will occur only in the inner copper nanowire, which is effectively insulated by the outer GaN nanotube. Considering the maximal metal filling ratio in nanotube, we know that the Cu9@(8,8) combined system is top-priority in the ultra-large-scale integration (ULSI) circuits and micro-electromechanical systems (MEMS) devices that demand steady transport of electrons.