College of Physics and Electronic Information Science, Tianjin Normal University, Tianjin, People's Republic of China.
J Phys Condens Matter. 2011 Jun 8;23(22):225501. doi: 10.1088/0953-8984/23/22/225501. Epub 2011 May 16.
With extensive first-principles density-functional-theory calculations, we investigate the stability and the atomic and electronic structures of the CrB(2)(0001) and MoB(2)(0001) surfaces, each with two different terminations. It is found that the boron-terminated surface is energetically more favorable over the wide range of thermodynamically allowed chemical potentials than the metal-terminated surface for both CrB(2)(0001) and MoB(2)(0001), suggesting a stable layer of graphene-like boron on the surfaces. Our results also show the similarities and the differences in relaxation and in bonding characteristics between the boron-terminated and metal-terminated surfaces.
通过广泛的第一性原理密度泛函理论计算，我们研究了 CrB(2)(0001) 和 MoB(2)(0001) 表面的稳定性以及原子和电子结构，这两个表面都有两种不同的终止方式。结果发现，对于 CrB(2)(0001) 和 MoB(2)(0001)，在热力学允许的化学势范围内，硼终止表面在能量上比金属终止表面更有利，这表明表面上存在稳定的类石墨烯硼层。我们的结果还显示了硼终止表面和金属终止表面在弛豫和键合特性方面的相似性和差异性。
