C36填充单壁碳纳米管的结构和电子性质

The structures and electronic properties for C36 encapsulated in four single-wall armchair carbon nanotubes (C36@(n,n), n=6-9) were calculated using ab initio self-consistent field crystal orbital method based on density functional theory. The calculations show that the interwall spacing between the carbon nanotube and C36 plays an important role in the stabilities of resultant structures. The optimum interwall spacing is about 0.30 nm and the tubes can be considered as inert containers for the encapsulated C36. The Fermi levels and relative position of energy bands also have something to do with the interwall spacing. The shifts of Fermi level and C36-derived electron states modulate the electron properties of these structures. The extra electrons fill the bands of C36@(8,8) with the optimum interwall spacing almost in a rigid-band manner.

Structures and Electronic Properties of C36 Encapsulated in Single‐wall Carbon Nanotubes

The structures and electronic properties for C₃₆ encapsulated in four single‐wall armchair carbon nanotubes (C₃₆@(n,n), n=6‐9) were calculated using ab initio self‐consistent field crystal orbital method based on density functional theory. The calculations show that the interwall spacing between the carbon nanotube and C₃₆ plays an important role in the stabilities of resultant structures. The optimum interwall spacing is about 0.30 nm and the tubes can be considered as inert containers for the encapsulated C₃₆. The Fermi levels and relative position of energy bands also have something to do with the interwall spacing. The shifts of Fermi level and C₃₆‐derived electron states modulate the electron properties of these structures. The extra electrons fill the bands of C₃₆@(8,8) with the optimum interwall spacing almost in a rigid‐band manner.