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Statements

Subject Item
n2:RIV%2F70883521%3A28610%2F14%3A43872334%21RIV15-MSM-28610___
rdf:type
n6:Vysledek skos:Concept
dcterms: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.
dcterms:title
Theoretical study of polaron binding energy in conformationally disrupted oligosilanes Theoretical study of polaron binding energy in conformationally disrupted oligosilanes
skos:prefLabel
Theoretical study of polaron binding energy in conformationally disrupted oligosilanes Theoretical study of polaron binding energy in conformationally disrupted oligosilanes
skos:notation
RIV/70883521:28610/14:43872334!RIV15-MSM-28610___
n3:aktivita
n18:S n18:P
n3:aktivity
P(ED2.1.00/03.0111), P(EE.2.3.20.0104), S
n3:cisloPeriodika
10
n3:dodaniDat
n8:2015
n3:domaciTvurceVysledku
n11:1977415 n11:8125562
n3:druhVysledku
n15:J
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
50257
n3:idVysledku
RIV/70883521:28610/14:43872334
n3:jazykVysledku
n14:eng
n3:klicovaSlova
Density functional theory; Charge; Spin density; Polaron; Oligo[methyl(phenyl)silylene]
n3:klicoveSlovo
n12:Charge n12:Polaron n12:Oligo%5Bmethyl%28phenyl%29silylene%5D n12:Density%20functional%20theory n12:Spin%20density
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[C6BF965C3D2A]
n3:nazevZdroje
Journal of Molecular Modeling
n3:obor
n10:CD
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n7:ED2.1.00%2F03.0111 n7:EE.2.3.20.0104
n3:rokUplatneniVysledku
n8:2014
n3:svazekPeriodika
20
n3:tvurceVysledku
Kuřitka, Ivo Hanulíková, Barbora
n3:wos
000343720200005
s:issn
1610-2940
s:numberOfPages
9
n19:doi
10.1007/s00894-014-2442-y
n13:organizacniJednotka
28610