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Applied Physics Letters / Volume 97 / Issue 9 / NANOSCALE SCIENCE AND DESIGN

Appl. Phys. Lett. 97, 093106 (2010); http://dx.doi.org/10.1063/1.3481799 (3 pages)

The role of pentagon–heptagon pair defect in carbon nanotube: The center of vacancy reconstruction

Gun-Do Lee1, Cai-Zhuang Wang2, Euijoon Yoon1,3, Nong-Moon Hwang1,4, and Kai-Ming Ho2

1Department of Materials Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea
2Ames Laboratory - U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
3Department of Nano Science and Technology, Graduate School of Convergence Science and Technology, Seoul National University, Suwon 433-270, Republic of Korea and Department of Materials Science and Engineering, WCU Hybrid Materials Program, Seoul National University, Seoul 151-742, Republic of Korea
4National Research Laboratory of Charged Nanoparticles, Seoul National University, Seoul 151-742, Republic of Korea

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(Received 27 April 2010; accepted 3 August 2010; published online 1 September 2010)

We show that pentagon–heptagon (5–7) pair defects in carbon nanotube play an important role as the center of vacancy reconstruction using tight-binding molecular dynamics simulations and ab initio total energy calculations. Single vacancy defect diffuses toward and coalesces with 5–7 pair defects and the coalescence structure is reconstructed into a new and more stable 5–7 pair defect plus an adatom by an exchange mechanism. In the case of four single vacancy defects, the vacancy defects coalesce with 5–7 pair defects and form defect structures with nonhexagonal rings. Finally, these defective structures reconstruct into two new 5–7 pair defects.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, carbon nanotubes, molecular dynamics method, surface reconstruction, tight-binding calculations, vacancies (crystal)

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3481799

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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