Harish-Chandra Research Institute, Jhunsi, Allahabad, India.
J Phys Condens Matter. 2013 Jan 16;25(2):025304. doi: 10.1088/0953-8984/25/2/025304. Epub 2012 Dec 6.
Structure, energetics, electronic and magnetic properties of single and double vacancies and Stone-Wales defects in h-BNC(2) sheets have been calculated using the planewave pseudopotential method within density functional theory. The formation energy of a defect strongly depends on its location within the sheet. In some cases, though not all, the energy ordering of various defects can be rationalized in terms of the strengths of various bonds that are broken or created during the defect formation. Single vacancy defects have rather low migration barriers, and the energy cost of double vacancies is smaller than that of two isolated single vacancies. Barriers of formation for Stone-Wales defects at the interfaces are large, but those for healing these defects are quite small. Therefore, they can heal easily even at moderate temperatures. Thus, double vacancies are the most likely defect structures in these sheets. Many of the defects possess finite magnetic moments. Unlike BN sheets and graphene, some of the double vacancies and Stone-Wales defects are also found to possess finite moment.
使用平面波赝势方法在密度泛函理论框架下，计算了 h-BNC(2) 片中单个和双空位以及 Stone-Wales 缺陷的结构、能量、电子和磁性质。缺陷的形成能强烈依赖于其在片层中的位置。在某些情况下（尽管不是所有情况），可以根据在缺陷形成过程中破坏或产生的各种键的强度来合理化各种缺陷的能量顺序。单个空位缺陷具有相当低的迁移势垒，而双空位的能量成本小于两个孤立的单个空位。界面处 Stone-Wales 缺陷的形成势垒很大，但修复这些缺陷的势垒相当小。因此，即使在中等温度下，它们也可以很容易地愈合。因此，双空位是这些片层中最有可能的缺陷结构。许多缺陷具有有限的磁矩。与 BN 片和石墨烯不同，一些双空位和 Stone-Wales 缺陷也被发现具有有限的磁矩。
