Self-Healing of Stone–Wales Defects in Boron Nitride Monolayer by Irradiation: Ab Initio Molecular Dynamics Simulations
XUE Shu-Wen** , CHEN Jian, ZHANG Jun
Department of Physics, Zhanjiang Normal College, Zhanjiang 524048
Abstract ：We show an effective method of healing the Stone–Wales (SW) defects through low energy electron irradiation using ab initio molecular dynamics simulation. The SW defects can be healed by irradiation through bond rotation. Although the healing energy shows an anisotropic behavior, it is lower than the displacement threshold energy. The healing of the SW defect through electron irradiation can be effectively used in other sp 2 -bonded materials.
收稿日期: 2013-06-26
出版日期: 2013-11-21
:
31.15.A-
(Ab initio calculations)
61.72.Cc
(Kinetics of defect formation and annealing)
61.80.Lj
(Atom and molecule irradiation effects)
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2013, Vol. 30 
