Mobius and twisted graphene nanoribbons: Stability, geometry, and electronic properties

dc.creatorCaetano, EWS
dc.creatorFreire, VN
dc.creatordos Santos, SG
dc.creatorGalvao, DS
dc.creatorSato, F
dc.date2008
dc.dateAPR 28
dc.date2014-11-18T11:32:01Z
dc.date2015-11-26T16:54:29Z
dc.date2014-11-18T11:32:01Z
dc.date2015-11-26T16:54:29Z
dc.date.accessioned2018-03-28T23:41:45Z
dc.date.available2018-03-28T23:41:45Z
dc.identifierJournal Of Chemical Physics. Amer Inst Physics, v. 128, n. 16, 2008.
dc.identifier0021-9606
dc.identifierWOS:000255456300080
dc.identifier10.1063/1.2908739
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/82442
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/82442
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/82442
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1276867
dc.descriptionResults of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists N(t) varying from 0 to 7 (the case N(t)=1 corresponds to a half-twist Mobius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calculations, from which the electronic properties (energy levels, HOMO, LUMO orbitals) were computed for each structure. CI wavefunctions were also calculated in the complete active space framework taking into account eigenstates from HOMO-4 to LUMO+4, as well as the oscillator strengths corresponding to the first optical transitions in the UV-VIS range. The lowest energy molecules were found less symmetric than initial configurations, and the HOMO-LUMO energy gaps are larger than the value found for the nanographene used to build them due to electronic localization effects created by the twisting. A high number of twists leads to a sharp increase of the HOMO -> LUMO transition energy. We suggest that some twisted nanoribbons could form crystals stabilized by dipolar interactions. (c) 2008 American Institute of Physics.
dc.description128
dc.description16
dc.languageen
dc.publisherAmer Inst Physics
dc.publisherMelville
dc.publisherEUA
dc.relationJournal Of Chemical Physics
dc.relationJ. Chem. Phys.
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectMolecules
dc.subjectGraphite
dc.subjectCarbon
dc.subjectNanographite
dc.subjectHydrocarbons
dc.subjectAromaticity
dc.subjectRibbons
dc.subjectStrip
dc.subjectSi-60
dc.subjectShape
dc.titleMobius and twisted graphene nanoribbons: Stability, geometry, and electronic properties
dc.typeArtículos de revistas


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