Reconstruction and alignment of vacancies in carbon nanotubes

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Alex Taekyung Lee, Yong-Ju Kang, and K. J. Chang
Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea

In-Ho Lee
Division of Advanced Technology, Korea Research Institute of Standards and Science, Daejeon 305-600, Korea

Received 27 November 2008; revised 3 February 2009; published 6 May 2009

Vacanciesin carbon nanotubes usually aggregate into larger vacancies. Using first-principlesand tight-binding calculations, we investigate the alignment of missing atomsand the movement of pentagon-heptagon defects that are formed byreconstructions in large vacancy clusters V_n (n36), where n isthe number of missing atoms. In nanotubes with small diameters,missing atoms have a tendency to form a serial networkrather than a large hole due to the existence oflarge curvatures. It is generally found that the parallel alignmentof missing atoms along the tube axis is energetically morefavorable than the spiral alignment. Thus, the removal of atomsleads to the longitudinal movement of a pentagon-heptagon defect onthe tube wall, which is in good agreement with thekink motion observed during superplastic deformation of single-wall nanotubes. Thepreference of the longitudinal motion of the pentagon-heptagon defect ismore prominent in armchair tubes compared with other chiral tubes.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.79.174105
DOI:	10.1103/PhysRevB.79.174105
PACS:	61.46.Fg; 61.48.De; 71.20.Tx; 71.15.Nc 61.46.Fg Structure of nanotubes 61.48.De Structure of carbon nanotubes, boron nanotubes and closely related graphite-like systems 71.20.Tx Electronic structure of fullerenes and related materials; intercalation compounds 71.15.Nc Total energy and cohesive energy calculations (condensed matter) YEAR: 2009
KEYWORDS:	ab initio calculations, carbon nanotubes, plastic deformation, tight-binding calculations, vacancies (crystal)

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