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Polaron binding energy in polymers: poly[methyl(phenyl)silylene]
- 1.0372600 - ÚMCH 2012 RIV CZ eng J - Journal Article
Nožár, Juraj - Nešpůrek, Stanislav - Šebera, Jakub
Polaron binding energy in polymers: poly[methyl(phenyl)silylene].
Journal of Molecular Modeling. Roč. 18, č. 2 (2012), s. 623-629. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA AV ČR KAN400720701
Institutional research plan: CEZ:AV0Z40500505
Keywords : polaron * polaron binding energy * polysilane
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.984, year: 2012
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.
Permanent Link: http://hdl.handle.net/11104/0205874
Number of the records: 1