Geometry and electronic properties of single vacancies in achiral carbon nanotubes |
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Authors: | C Wang C Y Wang |
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Institution: | (1) Department of Physics, Tsinghua University, Beijing, 100084, P.R. China |
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Abstract: | An ideal single vacancy can be formed by removing one carbon atom
from a hexagonal network. The vacancy is one of the most important
defect structures in carbon nanotubes (CNTs). Vacancies can
affect the mechanical, chemical, and electronic properties of CNTs.
We have systematically investigated single vacancies and their
related point defects for achiral, single-walled carbon nanotubes
(SWNTs) using first-principles calculations. The structures around
single vacancies undergo reconstruction without constraint, forming ground-stateor metastable-state structures. The 5-1DB
and 3DB point defects can be
formed in armchair CNTS, while the 5-1DB-P and 5-1DB-T point defects can be
formed in zigzag CNTs. The related point defects can transform into
each other under certain conditions. The formation energies of
armchair CNTs change smoothly with the tube radius, while in the
case of the 3DB defect, as the radius get larger, the formation energies
tend towards a constant value. |
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Keywords: | 61 46 +w 61 72 Ji Point defects (vacancies interstitials color centers etc ) 71 15 Mb Density functional theory local density approximation gradient and other corrections |
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