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Atomistic processes of grain boundary motion and annihilation in graphene

TitleAtomistic processes of grain boundary motion and annihilation in graphene
Publication TypeJournal Article
Year of Publication2013
AuthorsLee, GD, Yoon, E, Wang, CZ, Ho, KM
JournalJournal of Physics-Condensed Matter
Date Published04
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberWOS:000316622400005
KeywordsCarbon, chemical-vapor-deposition, defect, edges, films, large-area

The motion and annihilation of a grain boundary (GB) in graphene are investigated by tight-binding molecular dynamics (TBMD) simulation and ab initio local density approximation total energy calculation. A meandering structure of the GB is found to be energetically more favorable than other structures, in good agreement with experiment. It is observed in the TBMD simulation that evaporation of carbon dimers and sequential Stone-Wales transformations of carbon bonds lead to rapid motion and annihilation of the GB. The dimer erection and evaporation are found to proceed by formation of an adatom due to bond breaking. These results shed interesting light on the fabrication of high-quality graphene.

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Exploratory Theory