The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

doi:10.1088/1674-1056/19/12/127104

Abstract This paper studies in detail the electronic properties of the semimetallic single-walled carbon nanotubes by applying the symmetry-adapted tight-binding model. It is found that the hybridization of π–σ states caused by the curvature produces an energy gap at the vicinity of the Fermi level. Such effects are obvious for the small zigzag and chiral single-walled carbon nanotubes. The energy gaps decrease as the diameters and the chiral angles of the tubes increase, while the top of the valence band and the bottom of the conduction band of armchair tubes cross at the Fermi level. The numeral results agree well with the experimental results.

Keywords: single-walled carbon nanotube curvature effect rehybridization of orbitals

Received: 05 May 2010
Revised: 21 July 2010
Accepted manuscript online:

PACS:	61.46.Fg	(Nanotubes)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.20.Tx	(Fullerenes and related materials; intercalation compounds)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10774184 and 10974015) and the National Basic Research Program of China (973 Program) (Grant No. 2007CB815101).

Cite this article:

Yang Jie(杨杰), Dong Quan-Li(董全力), Jiang Zhao-Tan(江兆潭), and Zhang Jie(张杰) The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model 2010 Chin. Phys. B 19 127104

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The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

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