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Structures and Electronic Properties of C 36 Encapsulated in Single‐wall Carbon Nanotubes
Author(s) -
BaoHua Yang,
Yang Wang,
YuanHe Huang
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200590370
Subject(s) - chemistry , carbon nanotube , fermi level , electron , density functional theory , carbon fibers , ab initio , electronic structure , molecular physics , condensed matter physics , nanotechnology , atomic physics , crystallography , computational chemistry , materials science , composite material , physics , quantum mechanics , organic chemistry , composite number
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.