Polaron binding energy in polymers: poly[methyl(phenyl)silylene]

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F12%3A00372600" target="_blank" >RIV/61389013:_____/12:00372600 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-011-1056-x" target="_blank" >http://dx.doi.org/10.1007/s00894-011-1056-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-011-1056-x" target="_blank" >10.1007/s00894-011-1056-x</a>

Result language
angličtina
Original language name
Polaron binding energy in polymers: poly[methyl(phenyl)silylene]
Original language description
This paper presents a theoretical approach to the evaluation of polaron binding energy in polymers. Quantum chemical calculations were performed on a model polymer, poly[methyl(phenyl)silylene], employing the B3LYP and CAM-B3LYP method. The polaron binding energy consists of two terms: the molecular deformation energy and electron-phonon term. Its value was found to be about 0.23 eV at the CAM-B3LYP/6-31G* level of theory.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/KAN400720701" target="_blank" >KAN400720701: Hierarchic nanosystems for microelektronics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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