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

TitleThe role of pentagon-heptagon pair defect in carbon nanotube: The center of vacancy reconstruction
Publication TypeJournal Article
Year of Publication2010
AuthorsLee GD, Wang CZ, Yoon E, Hwang NM, Ho KM
Journal TitleApplied Physics Letters
Volume97
Pages093106
Date Published08/30
ISBN Number0003-6951
Accession NumberISI:000282187200057
KeywordsINTRAMOLECULAR JUNCTIONS
Abstract

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. [doi:10.1063/1.3481799]

URL<Go to ISI>://000282187200057http://link.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APPLAB000097000009093106000001
DOI10.1063/1.3481799
Alternate JournalAppl Phys Lett