From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00438225" target="_blank" >RIV/61388963:_____/14:00438225 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp504805y" target="_blank" >http://dx.doi.org/10.1021/jp504805y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp504805y" target="_blank" >10.1021/jp504805y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons

Popis výsledku v původním jazyce

Excited singlet state structures believed to be responsible for the Franck-Condon-allowed and the strongly Stokes-shifted (blue) emissions in linear permethylated oligosilanes (SinMe(2n+2)) have been found and characterized with time-dependent density functional (TD-DFT) methods for chain lengths 4 <= n <= 16. For chain lengths with n > 7, the S1 relaxed structures closely resemble the S0 equilibrium structures where all valence angles are tetrahedral and all backbone dihedral angles are transoid. At chain lengths with n < 8 more strongly distorted structures with one long Si-Si bond built from silicon 3p orbitals are encountered. The large Stokes shift is due more to a large destabilization of the ground state than the relaxation in the S1 excited state. For n > 7, both types of minima were located, exactly reproducing the borderline between the large-radius and the small-radius self-trapped excitons known from experiments.

Název v anglickém jazyce

From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons

Popis výsledku anglicky

Excited singlet state structures believed to be responsible for the Franck-Condon-allowed and the strongly Stokes-shifted (blue) emissions in linear permethylated oligosilanes (SinMe(2n+2)) have been found and characterized with time-dependent density functional (TD-DFT) methods for chain lengths 4 <= n <= 16. For chain lengths with n > 7, the S1 relaxed structures closely resemble the S0 equilibrium structures where all valence angles are tetrahedral and all backbone dihedral angles are transoid. At chain lengths with n < 8 more strongly distorted structures with one long Si-Si bond built from silicon 3p orbitals are encountered. The large Stokes shift is due more to a large destabilization of the ground state than the relaxation in the S1 excited state. For n > 7, both types of minima were located, exactly reproducing the borderline between the large-radius and the small-radius self-trapped excitons known from experiments.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

118

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

16

Strana od-do

10538-10553

Kód UT WoS článku

000344976900028

EID výsledku v databázi Scopus

—