About: Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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)
Title	Theoretical study of polaron binding energy in conformationally disrupted oligosilanes Theoretical study of polaron binding energy in conformationally disrupted oligosilanes (en)
skos:prefLabel	Theoretical study of polaron binding energy in conformationally disrupted oligosilanes Theoretical study of polaron binding energy in conformationally disrupted oligosilanes (en)
skos:notation	RIV/70883521:28610/14:43872334!RIV15-MSM-28610___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0111), P(EE.2.3.20.0104), S
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kuřitka, Ivo Hanulíková, Barbora
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Tomáše Bati ve Zlíně / Univerzitní institut
http://linked.open...dnocenehoVysledku	50257
http://linked.open...ai/riv/idVysledku	RIV/70883521:28610/14:43872334
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Density functional theory; Charge; Spin density; Polaron; Oligo[methyl(phenyl)silylene] (en)
http://linked.open.../riv/klicoveSlovo	Oligo[methyl(phenyl)silylene] Polaron Spin density Charge Density functional theory
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[C6BF965C3D2A]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Modeling
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of Polymer Systems Advanced theoretical and experimental studies of polymer systems
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	20
http://linked.open...iv/tvurceVysledku	Kuřitka, Ivo Hanulíková, Barbora
http://linked.open...ain/vavai/riv/wos	000343720200005
issn	1610-2940
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00894-014-2442-y
http://localhost/t...ganizacniJednotka	28610

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