title: Atomistic processes of grain boundary motion and annihilation in graphene.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea. gdlee@snu.ac.kr
authors.forename: Gun-Do
authors.initials: GD
authors.lastname: Lee
authors.forename: Euijoon
authors.initials: E
authors.lastname: Yoon
authors.forename: Cai-Zhuang
authors.initials: CZ
authors.lastname: Wang
authors.forename: Kai-Ming
authors.initials: KM
authors.lastname: Ho