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

✍ Scribed by Yang Bao-Hua; Wang Yang; Huang Yuan-He

• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 221 KB
• Volume: 23
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200590370

✦ Synopsis

Abstract

The structures and electronic properties for C~36~ encapsulated in four single‐wall armchair carbon nanotubes (C~36~@(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 C~36~ 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 C~36~. The Fermi levels and relative position of energy bands also have something to do with the interwall spacing. The shifts of Fermi level and C~36~‐derived electron states modulate the electron properties of these structures. The extra electrons fill the bands of C~36~@(8,8) with the optimum interwall spacing almost in a rigid‐band manner.