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Study of the ferroelectric properties for PVDF using DFT Theory
E. Ortíz, A. Cuán, C. Badillo, Q. Wang, L. Noreña
Universidad Autonoma Metropolitana-Azcapotzalco, MX
Keywords:
PVDF, ferroelectric, DFT
Abstract:
Polyvinylidene fluoride (PVDF) exhibits piezoelectricity effect. In this work, it is presented a theoretical study of some properties of this material which were calculated by Density Functional Theory (DFT). Among those properties are: polarizability, dipolar moment and energy associated to the structural changes; also are analyzed some concepts to obtain capacitance values and its relationship with the polarizability. The B3LYP functional and 6311+G(d,p) bases set are used with a Gaussian program. Five long chains molecules are studied, H–(CH2–CF2)x–H, where x=1,2,4,6,8; as for the molecular conformers T, TG, T3G, where T means trans and G means gauche.
Nanotech 2008 Conference Program Abstract
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