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Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

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dc.title Theoretical study of polaron binding energy in conformationally disrupted oligosilanes en
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Kuřitka, Ivo
dc.relation.ispartof Journal of Molecular Modeling
dc.identifier.issn 1610-2940 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2014
utb.relation.volume 20
utb.relation.issue 10
dc.type article
dc.language.iso en
dc.publisher Springer
dc.identifier.doi 10.1007/s00894-014-2442-y
dc.relation.uri https://link.springer.com/article/10.1007/s00894-014-2442-y
dc.subject Oligo[methyl(phenyl)silylene] en
dc.subject Polaron en
dc.subject Spin density en
dc.subject Charge en
dc.subject Density functional theory en
dc.description.abstract Density functional theory was used for a quantum chemical study of oligo[methyl(phenyl)silylene] structures containing a conformational defect: a kink in the silicon backbone. Oligomers were studied in the neutral state as well as in the form of positive (P+) and negative (P-) polaron quasiparticles. Computations performed using the B3LYP model and the 6-31G(d) basis set revealed that the charge distribution is not influenced by the presence of the kink, but the positive charge on the Si backbone differs slightly in P+ and P-quasiparticles. On the other hand, the spin density is significantly shifted away from the chain part that contains the kink, and this effect is more intense in P-polarons. Changes in electron density are also evident from the frontier molecular orbital distribution. The deformation energy (which is associated with the relaxation of polarons) decreases with the number of atoms in the oligomer backbone in P+ but shows the opposite behavior for P- quasiparticles. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1004118
utb.identifier.obdid 43872697
utb.identifier.scopus 2-s2.0-84919800726
utb.identifier.wok 000343720200005
utb.identifier.coden JMMOF
utb.source j-wok
dc.date.accessioned 2015-01-29T11:35:06Z
dc.date.available 2015-01-29T11:35:06Z
dc.description.sponsorship Internal Grant Agency of Tomas Bata University in Zlin [IGA/FT/2014/006]; European Regional Development Fund (ERDF); national budget of the Czech Republic [CZ.1.05/2.1.00/03.0111, CZ.1.07/2.3.00/20.0104]; Operational Program Education for Competitiveness; European Social Fund (ESF)
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Kuřitka, Ivo
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