Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-chlorotrifluoroethylene) copolymer, compared to those of poly(vinylidene fluoride)

E. Ortiz, A. Cuán, C. M. Cortés-Romero, Q. Wang, L. Noreña

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The quantum mechanics calculations of the energetics and structures corresponding to the different representatives structural conformations of poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the all-trans, 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 a 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 should be smaller in P(VDF-CTFE) than in PVDF. The fluorine NMR spectra were calculated for the different representative systems. The B3LYP functional and the 6311+G(d,p) bases set were used with the Gaussian program for carrying out the calculations.

Original languageEnglish (US)
Title of host publicationTechnical Proceedings of the 2011 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2011
Pages640-643
Number of pages4
StatePublished - 2011
EventNanotechnology 2011: Advanced Materials, CNTs, Particles, Films and Composites - 2011 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2011 - Boston, MA, United States
Duration: Jun 13 2011Jun 16 2011

Publication series

NameTechnical Proceedings of the 2011 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2011
Volume1

Other

OtherNanotechnology 2011: Advanced Materials, CNTs, Particles, Films and Composites - 2011 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2011
CountryUnited States
CityBoston, MA
Period6/13/116/16/11

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Surfaces, Coatings and Films
  • Surfaces and Interfaces

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