Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic, and Optical Properties

dc.creatorCaetano, EWS
dc.creatorFreire, VN
dc.creatordos Santos, SG
dc.creatorAlbuquerque, EL
dc.creatorGalvao, DS
dc.creatorSato, F
dc.date2009
dc.dateAPR 21
dc.date2014-11-15T23:25:14Z
dc.date2015-11-26T16:30:59Z
dc.date2014-11-15T23:25:14Z
dc.date2015-11-26T16:30:59Z
dc.date.accessioned2018-03-28T23:12:03Z
dc.date.available2018-03-28T23:12:03Z
dc.identifierLangmuir. Amer Chemical Soc, v. 25, n. 8, n. 4751, n. 4758, 2009.
dc.identifier0743-7463
dc.identifierWOS:000265281700077
dc.identifier10.1021/la803929f
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/79373
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/79373
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/79373
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1270100
dc.descriptionWe present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are found by using a mix of classical quantum semiempirical computations. According with the simulations results, the local curvature of the nanoribbons increases at the defect sites, especially fora higher number of half-twists. The HOMO-LUMO energy gap of the nanostructures has significant variation when the number of half-twists increases for the defective nanoribbons. At the quantum semiempirical level, the first optically active transitions and oscillator strengths are calculated using the full configuration interaction (CI) framework, and the optical absorption in the UV/vis range (electronic transitions) and in the infrared (vibrational transitions) are achieved. Distinct nanoribbons show unique spectral signatures in the UV/vis range, with the first absorption peaks in wavelengths ranging from the orange to the violet. Strong absorption is observed in the ultraviolet region, although differences in their infrared spectra are hardly discernible.
dc.description25
dc.description8
dc.description4751
dc.description4758
dc.languageen
dc.publisherAmer Chemical Soc
dc.publisherWashington
dc.publisherEUA
dc.relationLangmuir
dc.relationLangmuir
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectMobius Aromatic-hydrocarbon
dc.subjectWall Carbon Nanotubes
dc.subjectSingle
dc.subjectMolecules
dc.subjectGas
dc.subjectTopology
dc.subjectCrystals
dc.subjectStrip
dc.subjectSi-60
dc.subjectC-60
dc.titleDefects in Graphene-Based Twisted Nanoribbons: Structural, Electronic, and Optical Properties
dc.typeArtículos de revistas


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