Divacancies in graphene and carbon nanotubes

Amorim‚ R.G.; Fazzio‚ A.; Antonelli‚ A.; Novaes‚ F.D.; da Silva‚ A.J.R.

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(Reference retrieved automatically from Google Scholar through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Divacancies in graphene and carbon nanotubes

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Author(s):	Amorim‚ R.G. ; Fazzio‚ A. ; Antonelli‚ A. ; Novaes‚ F.D. ; da Silva‚ A.J.R. Total Authors: 5
Document type:	Journal article
Source:	Nano Letters; v. 7, n. 8, p. 2459-2462, 2007.
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 angstrom (53 angstrom) for an armchair (zigzag) SWNTs, indicating that they will prevail in large diameter multiwalled carbon nanotubes and graphene ribbons. (AU)

FAPESP's process:	05/59581-6 - Simulation and modeling of nanostructures and complex materials
Grantee:	Adalberto Fazzio
Support Opportunities:	Research Projects - Thematic Grants

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