Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/31413
Título: | Stable hydrogenated graphene edge types: Normal and reconstructed Klein edges |
Autor(es): | Wagner, Philipp Ivanovskaya, Viktoria V. Melle-Franco, M. Humbert, Bernard Adjizian, Jean-Joseph Briddon, P. R. Ewels, Christopher P. |
Palavras-chave: | Graphene Graphene edges |
Data: | 14-Jun-2013 |
Editora: | American Physical Society |
Revista: | Physical Review B: Condensed Matter and Materials Physics |
Resumo(s): | Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and reconstructed Klein based edges are found to be energetically more favourable, with stabilities approaching that of armchair edges. These new structures "unify" graphene edge topology, the most stable flat hydrogenated graphene edges always consisting of pairwise bonded C2H4 edge groups, irrespective the edge orientation. When edge rippling is included, CH3 edge groups are most stable. These new fundamental hydrogen terminated edges have important implications for graphene edge imaging and spectroscopy, as well as mechanisms for graphene growth, nanotube cutting, and nanoribbon formation and behaviour. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/31413 |
DOI: | 10.1103/PhysRevB.88.094106 |
ISSN: | 1098-0121 |
e-ISSN: | 1550-235X |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CCTC - Artigos em revistas internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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1306.3384v4.pdf | 1,04 MB | Adobe PDF | Ver/Abrir |