DFT Study of ferroelectric properties of the copolymers: poly (vinylidene -trifluoroethylene) and poly(vinylidene fluoride- cholotrifluoroethylene)
E. Ortiz, A. Cuán, C. Badillo, C.M. Cortés-Romero, Q. Wang, L. Noreña
Univeridad Autonoma Metropolitana-Azcapotzalco, MX
Keywords: ferroelectric properties, actuators, P(VDF-TrFE), P(VDF-CTrFE)
Abstract:Copolymers as poly (vinylidene-trifluoroethylene), P(VDF-TrFE) and poly(vinylidene fluoride-chorotrifluoroethylene, P(VDF-CTrFE), which exhibits electromechanical sensors, actuators and acustic effects, have been studied theoretically. By density functional theory (DFT) calculations, some of the electronic properties of these materials were obtained. Among these properties are harness, capacitance, dipolar moment and energy associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Different conformations were carried out to get insight about the involved phase changes. The energetic, charges distribution and IR theoretical spectra were calculated and compared with experimental results.