title: Mechanism of carbon nanotubes unzipping into graphene ribbons.
abstract: 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.
authors.affiliation: Materials Science and Engineering Graduate Program, Texas A&M University, College Station, Texas 77843, USA.
authors.forename: Norma L
authors.initials: NL
authors.lastname: Rangel
authors.forename: Juan C
authors.initials: JC
authors.lastname: Sotelo
authors.forename: Jorge M
authors.initials: JM
authors.lastname: Seminario
mesh_terms: D003198:Computer Simulation; D005663:Furans / Q000737:chemistry*; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011196:Potassium Permanganate / Q000737:chemistry; D011789:Quantum Theory; D012996:Solutions; D013464:Sulfuric Acids / Q000737:chemistry
chemical_list: D005663:Furans; D037742:Nanotubes, Carbon; D012996:Solutions; D013464:Sulfuric Acids; D011196:Potassium Permanganate; C090072:graphenone