Electronic properties of poly(vinylidene fluoride): a density functional theory study

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.