Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28610%2F14%3A43872334" target="_blank" >RIV/70883521:28610/14:43872334 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00894-014-2442-y" target="_blank" >http://dx.doi.org/10.1007/s00894-014-2442-y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-014-2442-y" target="_blank" >10.1007/s00894-014-2442-y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

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Svazek periodika

20

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

"Neuvedeno"

Kód UT WoS článku

000343720200005

EID výsledku v databázi Scopus

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