Divacancies in graphene and carbono nanotubes
Rodrigo G. Amorim, A. Fazzio, Alex Antonelli, Frederico D. Novaes, Antônio J. R. da Silva
ARTIGO
Inglês
Agradecimentos: We acknowledge support from the Brazilian Agencies FAPESP (2004/08928-3 and 2005/59581-6) and CNPq, and CENAPAD-SP for computer time
Abstract: Divacancies are among the most important defects that alter the charge transport properties of single-walled carbon nanotubes (SWNT), and we here study, using ab initio calculations, their properties. Two structures were investigated, one that has two pentagons side by side with an octagon...
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Abstract: Divacancies are among the most important defects that alter the charge transport properties of single-walled carbon nanotubes (SWNT), and we here study, using ab initio calculations, their properties. Two structures were investigated, one that has two pentagons side by side with an octagon (585) and another composed of three pentagons and three heptagons (555777). We investigate their stability as a function of tube diameter, and calculate their charge transport properties. The 585 defect is less stable in graphene due to two broken bonds in the pentagons. We estimate that the 555777 becomes more stable than the 585 for a diameter of about 40 Å (53 Å) for an armchair (zigzag) SWNTs, indicating that they will prevail in large diameter multiwalled carbon nanotubes and graphene ribbons
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FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
2004/08928-3; 2005/59581- 6
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
Fechado
Antonelli, Alex, 1954-
Autor
DOI: https://doi.org/10.1021/nl071217v
Texto completo: https://pubs.acs.org/doi/abs/10.1021/nl071217v
Divacancies in graphene and carbono nanotubes
Rodrigo G. Amorim, A. Fazzio, Alex Antonelli, Frederico D. Novaes, Antônio J. R. da Silva
Divacancies in graphene and carbono nanotubes
Rodrigo G. Amorim, A. Fazzio, Alex Antonelli, Frederico D. Novaes, Antônio J. R. da Silva
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