Electronic properties of poly(vinylidene fluoride): a density functional theory study
| Autor: | C. Badillo, Qing Wang, L. Noreña, C.M. Cortés-Romero, Elba Ortiz, A. Cuán |
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| Rok vydání: | 2009 |
| Předmět: |
Materials science
General Chemical Engineering General Chemistry Condensed Matter Physics Capacitance chemistry.chemical_compound Crystallography Dipole chemistry Modeling and Simulation Polymer chemistry Molecule General Materials Science Density functional theory Fluoride Piezoelectric polymer Basis set Information Systems Electronic properties |
| Zdroj: | Molecular Simulation. 35:477-482 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020802680729 |
| Popis: | We present a theoretical study of the piezoelectric polymer poly(vinylidene fluoride), PVDF. By density functional theory calculations, some of the distinct properties of this material have been obtained. Among such properties are hardness, capacitance, dipolar moment and energy associated with the conformational structural changes. For the calculations, we employed the B3LYP functional and the 6311+G(d,p) basis set. Five chain molecules of varying length were studied, H–(CH2–CF2) x –H, where x = 1–4 and 6 for the four different PVDF conformations, namely, I = Tp, II = TGa, III = TGp and IV = T3G, where T means trans and G means gauche. |
| Databáze: | OpenAIRE |
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