Department of Materials Engineering, Indian Institute of Science, Bangalore, India.
Materials Research Center, Indian Institute of Science, Bangalore, India.
J Chem Theory Comput. 2011 Mar 8;7(3):720-4. doi: 10.1021/ct1006345. Epub 2011 Jan 10.
We investigate the comparative stability of sp(2) bonded planar hexagonal boron nitride (h-BN) nanoribbon (BNNR) edges, using first principles calculations. We find that the pristine armchair edges have the highest degree of stability. Pristine zigzag edges are metastable, favoring planar reconstructions [in the form of 5-7 rings] that minimizes the energy. Our investigation further reveals that the pristine zigzag edges can be stabilized against 5-7 reconstructions by passivating the dangling bonds at the edges by other elements, such as hydrogen (H) atoms. Electronic and magnetic properties of nanoribbons depend on the edge shapes and are strongly affected by edge reconstructions.
我们使用第一性原理计算研究了 sp(2)键合的平面六方氮化硼（h-BN）纳米带（BNNR）边缘的相对稳定性。我们发现，原始的扶手椅边缘具有最高的稳定性。原始的锯齿形边缘是亚稳定的，有利于以最小化能量的形式进行平面重构[以 5-7 个环的形式]。我们的研究进一步表明，通过用其他元素（如氢（H）原子）钝化边缘的悬空键，原始的锯齿形边缘可以稳定地防止 5-7 个重构。纳米带的电子和磁性性质取决于边缘形状，并受到边缘重构的强烈影响。
