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Proceedings Paper

Bandgaps of zigzag finite-length nanotubes ab initio calculations: ground state degeneracy and single-electron spectra
Author(s): Mikhail Mestechkin; Vladimir Zubkov
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Paper Abstract

Different versions of ab initio quantum chemical models (cluster and periodic boundary conditions approximations) have been used to analyze the effect of finite length and the partial filling of the highest occupied orbital on the band-gaps of carbon nanotubes. In agreement with the previous calculations in the tight-binding approximation and pi-electron open shell model, it has been shown that the ground state of the nanotube with the zigzag structure is triplet. It has been confirmed that these tubes exhibit metallic or semiconductor properties with a very narrow half-filled conduction band. The band-gap is of order few tens of eV, and it is estimated that approximately 0.1-0.2% of pi-electrons belong to the conduction band of finite zigzag nanotubes. The triplet state is predicted to be the ground state of finite-length carbon nanotubes.

Paper Details

Date Published: 16 May 2005
PDF: 7 pages
Proc. SPIE 5763, Smart Structures and Materials 2005: Smart Electronics, MEMS, BioMEMS, and Nanotechnology, (16 May 2005); doi: 10.1117/12.598350
Show Author Affiliations
Mikhail Mestechkin, Consultant (United States)
Vladimir Zubkov, LSI Logic Corp. (United States)


Published in SPIE Proceedings Vol. 5763:
Smart Structures and Materials 2005: Smart Electronics, MEMS, BioMEMS, and Nanotechnology
Vijay K. Varadan, Editor(s)

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