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Is the smallest carbon nanotube (2,2) a metal or a semiconductor?
Author(s) -
Scipioni R.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642568
Subject(s) - nanotube , carbon nanotube , brillouin zone , graphite , semiconductor , materials science , folding (dsp implementation) , tube (container) , nanotechnology , metal , distortion (music) , curvature , condensed matter physics , composite material , optoelectronics , physics , geometry , mechanical engineering , mathematics , metallurgy , amplifier , cmos , engineering
We perform a first principles study of the smallest carbon nanotube ever discovered namely the (2,2) tube with diameter 0.27 nm. Contrary to what recently stated in the literature, the curvature effects are not enough to convert the (2,2) nanotube into a semiconductor and the (2,2) nanotube is metallic in agreement with the simple folding model of graphite. However, as a result of the distortion, the band structure is only converged if a full relaxation and a fine mesh of K points are used to sample the Brillouin zone. We then consider the (2,2) tube in the DWNT (7,7)–(13,13). This system is also found to be metallic. We infer that the recently observed (2,2)@MWNT is a metallic material. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)