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Curvature and chirality dependence of the properties of point defects in nanotubes
Author(s) -
Carlsson Johan M.
Publication year - 2006
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.200669223
Subject(s) - chirality (physics) , curvature , nanotube , materials science , condensed matter physics , crystallographic defect , population , chemical physics , nanotechnology , chemistry , physics , carbon nanotube , quantum mechanics , geometry , chiral symmetry breaking , mathematics , demography , sociology , nambu–jona lasinio model , quark
This article presents a systematic study of how point defects, such as SW‐defects and vacancies, influence the properties of nanotubes. The DFT calculations show that large atomic relaxations at vacancies leads to a contraction of the nanotube. The formation energy E form , has a curvature, chirality and a family dependence, where E form is slightly lower in metallic compared to semiconducting nanotubes. The vacancies become electrically active due to defect states close to ϵ F and its population depend on the chirality and the position of ϵ F . A model based on the heat of formation of defective nanotubes furthermore provide an upper estimate for the defect concentration, which is in better agreement with values from AFM experiments than the standard equilibrium approximation. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)