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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:
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
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author Xu, Maojie
Zhang, Yaozhong
Zhang, Jing
Lu, Jiyun
Qian, Bingjian
Lu, Dejiong
Zhang, Yafei
Wang, Liang
Chen, Xiaoshuang
Shigekawa, Hidemi
author_facet Xu, Maojie
Zhang, Yaozhong
Zhang, Jing
Lu, Jiyun
Qian, Bingjian
Lu, Dejiong
Zhang, Yafei
Wang, Liang
Chen, Xiaoshuang
Shigekawa, Hidemi
author_sort Xu, Maojie
collection PubMed
description 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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spelling pubmed-35528052013-01-28 Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface Xu, Maojie Zhang, Yaozhong Zhang, Jing Lu, Jiyun Qian, Bingjian Lu, Dejiong Zhang, Yafei Wang, Liang Chen, Xiaoshuang Shigekawa, Hidemi Nanoscale Res Lett Nano Express 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. Springer 2012-08-16 /pmc/articles/PMC3552805/ /pubmed/22898095 http://dx.doi.org/10.1186/1556-276X-7-460 Text en Copyright ©2012 Xu et al.; licensee Springer. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Nano Express
Xu, Maojie
Zhang, Yaozhong
Zhang, Jing
Lu, Jiyun
Qian, Bingjian
Lu, Dejiong
Zhang, Yafei
Wang, Liang
Chen, Xiaoshuang
Shigekawa, Hidemi
Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title_full Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title_fullStr Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title_full_unstemmed Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title_short Spontaneous formation of graphene-like stripes on high-index diamond C(331) surface
title_sort spontaneous formation of graphene-like stripes on high-index diamond c(331) surface
topic Nano Express
url 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
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