Key Laboratory for Thin Film and Microfabrication of the Ministry of Education, Research Institute of Micro/Nano Science and Technology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China.
Nanoscale Res Lett. 2012 Aug 16;7(1):460. doi: 10.1186/1556-276X-7-460.
We employ first-principles density functional theory calculations to study the surface reconstruction, energetic stability, and electronic structure of diamond C(331) surface. Spontaneous formation of graphene-like stripes on the reconstructed surface is found to occur as the surface terrace C atoms transform from sp3 to sp2 hybridization upon structural relaxation. The comparison of the calculated absolute surface energies of C(331), C(111), and C(110) surfaces demonstrates the energetic stability of the graphitic-like C(331) surface. Local density of electronic states analysis reveals the occurrence of localized electronic states near the Fermi level, which may have a significant impact on the surface conductivity.
我们采用第一性原理密度泛函理论计算研究了 C(331)表面的重构、能量稳定性和电子结构。在结构弛豫过程中，表面平台 C 原子从 sp3 杂化转变为 sp2 杂化，我们发现重构表面上自发形成类似石墨烯的条纹。通过比较 C(331)、C(111)和 C(110)表面的计算绝对表面能，证明了石墨状 C(331)表面的能量稳定性。局域态密度分析表明，费米能级附近存在局域电子态，这可能对表面电导率有重大影响。
