Mechanism of carbon nanotubes unzipping into graphene ribbons

The fabrication of graphene nanoribbons from carbon nanotubes (CNTs) treated with potassium permanganate in a concentrated sulfuric acid solution has been reported by Kosynkin et al. [Nature (London) 458, 872 (2009)]. Here we report ab initio density functional theory calculations of such unzipping...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 131; no. 3; p. 031105
Main Authors Rangel, Norma L, Sotelo, Juan C, Seminario, Jorge M
Format Journal Article
LanguageEnglish
Published United States 21.07.2009
Subjects
Computer Simulation
Furans - chemistry
Models, Chemical
Nanotubes, Carbon - chemistry
Potassium Permanganate - chemistry
Quantum Theory
Solutions
Sulfuric Acids - chemistry
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Summary:The fabrication of graphene nanoribbons from carbon nanotubes (CNTs) treated with potassium permanganate in a concentrated sulfuric acid solution has been reported by Kosynkin et al. [Nature (London) 458, 872 (2009)]. Here we report ab initio density functional theory calculations of such unzipping process. We find that the unzipping starts with the potassium permanganate attacking one of the internal C-C bonds of the CNT, stretching and breaking it. The created defect weakens neighboring bonds along the length of the CNT, making them energetically prone to be attacked too.
ISSN:1089-7690
DOI:10.1063/1.3170926