Polaron binding energy in polymers: poly[methyl(phenyl)silylene]
| Autor: | Stanislav Nešpůrek, Juraj Nožár, Jakub Šebera |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
chemistry.chemical_classification
Quantum chemical Polymers Organic Chemistry Binding energy Silylene Electrons Polymer Electron Models Theoretical Polaron Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Computational Theory and Mathematics chemistry Computational chemistry Polysilane Physical chemistry Quantum Theory Organosilicon Compounds Physical and Theoretical Chemistry |
| Zdroj: | Journal of molecular modeling. 18(2) |
| ISSN: | 0948-5023 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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