Nanotech 2011

Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers

E. Ortiz, A. Cuán, C.M. Cortés-Romero, Q. Wang, L. Noreña
Universidad Autonoma Metropolitana Azcapotzalco, MX

Keywords: PVDF copolimers, DFT, ferroelectric

Abstract:

The quantum mechanics calculations of the energetic and structures corresponding to the different structural conformations for the poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the Tp conformation is energetically stabilized even with a chlorine substituent. The changes in the molecular arrangement associated to Tp or TGa conformations lead to significant changes in shape and electrical-chemical properties. A larger dipole moment and orientational charge polarization were obtained for the all-trans Tp molecular structure even with a sort chlorine contamination. According to the computed results, the Curie transition temperature is therefore should be smaller in P(VDF-CTFE) than in PVDF. F NMR spectra are calculated for the different systems. The B3LYP functional and the 6311+G(d,p) bases set were used with the Gaussian program for carrying out the calculations.
 

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