Authors: E. Ortíz, A. Cuán, C. Badillo, Q. Wang, L. Noreña
Affilation: Universidad Autonoma Metropolitana-Azcapotzalco, Mexico
Pages: 767 - 770
Keywords: PVDF, ferroelectric, DFT
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.