Bhattacharyya Swastibrata, Kawazoe Yoshiyuki, Singhl Abhishek K
Materials Research Centre, Indian Institute of Science, Bangalore 560012, India.
J Nanosci Nanotechnol. 2012 Mar;12(3):1899-902. doi: 10.1166/jnn.2012.5674.
We present the effect of edge structures on the edge energy and stress of BN nanoribbons. Ab initio density functional calculations show that the armchair edge is lower in energy than the zigzag edge by 0.43 eV/angstrom. Both types of the edges are under the compressive stress. The zigzag edges are mechanically more stable than the armchair edges. Based on the calculated edge energies, the equilibrium shape of the BN flakes are found to be regular hexagonal, and dominated by the armchair edges. The zigzag ribbons are found to be half-metallic, whereas the armchair ribbons are semiconducting.
我们展示了边缘结构对氮化硼纳米带边缘能量和应力的影响。从头算密度泛函计算表明，扶手椅型边缘的能量比锯齿型边缘低0.43电子伏特/埃。两种类型的边缘都处于压应力之下。锯齿型边缘在机械性能上比扶手椅型边缘更稳定。基于计算出的边缘能量，发现氮化硼薄片的平衡形状为规则六边形，且以扶手椅型边缘为主。发现锯齿型纳米带是半金属性的，而扶手椅型纳米带是半导体性的。
