The formation of pentagon-heptagon pair defect by the reconstruction og vacancy defects in carbon nanotube

Journal Article · Tue Jan 29 00:00:00 EST 2008 · Applied Physics Letters

OSTI ID:965496

Lee, G D; Wang, C Z; Yoon, E; Hwang, N M; Ho, K M

The reconstruction process of vacancy hole in carbon nanotube is investigated by tight-binding molecular dynamics simulations and by ab initio total energy calculations. In the molecular dynamics simulation, a vacancy hole is found to reconstruct into two separated pentagon-heptagon pair defects. As the result of reconstruction, the radius of the carbon nanotube is reduced and the chirality of the tube is partly changed. During the vacancy hole healing process, the formation of pentagonal and heptagonal rings is proceeded by the subsequent Stone-Wales.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC02-07CH11358
• OSTI ID: 965496
• Report Number(s): IS-J 7370; TRN: US200919%%596
• Journal Information: Applied Physics Letters, Vol. 92, Issue 4
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON
CHIRALITY
DEFECTS
HEALING
NANOTUBES
SIMULATION