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Polaron binding energy in polymers: poly[methyl(phenyl)silylene]
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SYSNO ASEP 0372600 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Polaron binding energy in polymers: poly[methyl(phenyl)silylene] Author(s) Nožár, Juraj (UMCH-V)
Nešpůrek, Stanislav (UMCH-V) RID
Šebera, Jakub (UMCH-V)Source Title Journal of Molecular Modeling. - : Springer - ISSN 1610-2940
Roč. 18, č. 2 (2012), s. 623-629Number of pages 7 s. Language eng - English Country CZ - Czech Republic Keywords polaron ; polaron binding energy ; polysilane Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects KAN400720701 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000299769700021 DOI https://doi.org/10.1007/s00894-011-1056-x Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012
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