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Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface

Maojie Xu1, Yaozhong Zhang1, Jing Zhang1, Jiyun Lu1, Bingjian Qian1, Dejiong Lu1, Yafei Zhang1*, Liang Wang2, Xiaoshuang Chen2 and Hidemi Shigekawa3

Author Affiliations

1 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

2 National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, 200083, People's Republic of China

3 Institute of Applied Physics, University of Tsukuba, Tsukuba, 305-8573, Japan

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Nanoscale Research Letters 2012, 7:460  doi:10.1186/1556-276X-7-460

Published: 16 August 2012


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.

Surface reconstruction; Density functional theory; Graphene; Diamond;; 68.47.Fg; 68.35.Md