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

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...

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Detalles Bibliográficos
Autores principales: Xu, Maojie, Zhang, Yaozhong, Zhang, Jing, Lu, Jiyun, Qian, Bingjian, Lu, Dejiong, Zhang, Yafei, Wang, Liang, Chen, Xiaoshuang, Shigekawa, Hidemi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2012
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3552805/
https://www.ncbi.nlm.nih.gov/pubmed/22898095
http://dx.doi.org/10.1186/1556-276X-7-460
Descripción
Sumario: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 sp(3) to sp(2) 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.

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