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Type: Artigo
Title: Divacancies in graphene and carbono nanotubes
Author: Amorim, Rodrigo G.
Fazzio, A.
Antonelli, Alex
Novaes, Frederico D.
Silva, Antônio J. R. da
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.
Subject: Grafite
Cristais – Defeitos
Country: Estados Unidos
Editor: American Chemical Society
Citation: Nano Letters. Amer Chemical Soc, v. 7, n. 8, n. 2459, n. 2462, 2007.
Rights: fechado
Identifier DOI: 10.1021/nl071217v
Date Issue: 2007
Appears in Collections:IFGW - Artigos e Outros Documentos

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