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Paper   IPM / Nano-Sciences / 11723
School of Nano Science
Title:   Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles
Author(s):
Status:   Published
Journal: Physica B
No.:  19-20
Vol.:  403
Year:  2008
Pages:   4
Publisher(s):   Elsevier B.V.
Supported by:  IPM
Abstract:
By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.