Curvature Effects in the Unzipping of Carbon Nanotubes: A DFT study

G. LUQUE; M.I. ROJAS; E.P.M. LEIVA

JOURNAL OF SOLID STATE ELECTROCHEMISTRY (PRINT)

SPRINGER

Lugar: Berlin; Año: 2013 vol. 17 p. 1189 - 1200

1432-8488

Density functional theory (DFT) calculations areperformed to analyze curvature effects in the oxidativelongitudinal unzipping of carbon nanotubes (CNTs) of differentdiameters. The reactions considered involve the adsorptionof permanganate, followed by the oxidation of thenanotube, which results in dione and hole formation. Thestudy was performed with armchair CNTs of different diametersand with corrugated graphene layers, which emulatethe curvature of CNT of larger radii, with the finding that thecurvature and the pyramidalization angle of the these structuresstrongly affects the stability of the intermediate dionestructure formed during the unzipping process. Permanganateadsorption energies increase for more curved surfacespromoting the oxidation reaction in surfaces of small radius,making this reaction spontaneous for small radius. Thesecond permanganate adsorbs on the parallel carbon?carbonbond to first diona formation resulting the longitudinalunzipping of the CNT.