期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 25, 期 4, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/4/045009
关键词
-
资金
- FOM-NWO, the Netherlands
We study by molecular dynamics the structural properties of single layer hexagonal boron nitride (h-BN) in comparison to graphene. We show that the Tersoff bond order potential developed for BN by Albe et al (1997 Radiat. Eff. Defects Solids 141 85-97) gives a thermally stable hexagonal single layer with a bending constant kappa = 0.54 eV at T = 0. We find that the non-monotonic behaviour of the lattice parameter, the expansion of the interatomic distance and the growth of the bending rigidity with temperature are qualitatively similar to those of graphene. Conversely, the energetics of point defects is extremely different: instead of Stone-Wales defects, the two lowest energy defects in h-BN involve either a broken bond or an out-of-plane displacement of a N atom to form a tetrahedron with three B atoms in the plane. We provide the formation energies and an estimate of the energy barriers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据