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Structural, electronic and optical properties of some oligo-phenylenes

dc.creatorRadisavljević, Ivana
dc.creatorMarjanovic, D.
dc.creatorNovaković, Nikola
dc.creatorIvanović, Nenad
dc.date.accessioned2018-03-03T14:19:19Z
dc.date.available2018-03-03T14:19:19Z
dc.date.issued2006
dc.identifier.issn0255-5476
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/6613
dc.description.abstractUsing semi-empirical quantum mechanic (AMI, ZINDO/S) and ab-initio Hartree-Fock (HF) calculations we investigated selected structural, electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P to para-sexiphenil P6P. Special attention is paid to the interplay of electrostatic and conjugation effects on torsion barrier, energy gap, charge distribution and selected vibrational modes, and their dependence on torsion angle and oligomer size.en
dc.rightsrestrictedAccessen
dc.sourceMaterials Science Forumen
dc.subjectcalculationsen
dc.subjectelectronic and vibrational propertiesen
dc.subjectoligo-phenylenesen
dc.subjecttorsion angle and size dependencesen
dc.titleStructural, electronic and optical properties of some oligo-phenylenesen
dc.typearticleen
dcterms.abstractНоваковић Никола; Марјановиц, Д.; Радисављевиц, И.; Ивановић Ненад;
dc.citation.volume518
dc.citation.spage393
dc.citation.epage398
dc.identifier.wos000239351800065
dc.identifier.doi10.4028/www.scientific.net/MSF.518.393
dc.citation.rankM23
dc.description.otherRecent Developments in Advanced Materials and Processes, 7th Conference of the Yugoslav-Materials-Research-Society (Yu-MRS), Sep 12-16, 2005, Herceg Novi, Montenegroen


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