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

TitleThe formation of pentagon-heptagon pair defect by the reconstruction of vacancy defects in carbon nanotube
Publication TypeJournal Article
Year of Publication2008
AuthorsLee GD, Wang CZ, Yoon E, Hwang NM, Ho KM
Journal TitleApplied Physics Letters
Volume92
Pages043104
Date PublishedJan
Type of ArticleArticle
ISBN Number0003-6951
Accession NumberISI:000252860400079
Keywordselectronic-properties, graphite, INTRAMOLECULAR JUNCTIONS
Abstract

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 [Chem. Phys. Lett. 128, 501 (1986)] transformation. (C) 2008 American Institute of Physics.

DOI10.1063/1.2837632
Alternate JournalAppl. Phys. Lett.