DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene)

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

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

A theoretical study of poly(vinylidene flouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene, is presented. By density functional theory calculations, some of the properties of these materials have been obtained. Among such properties, the dipolar moment and the energies associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with Gaussian program. Calculations associated to different conformations were carried out to get insight about the involved phase changes. The energetic, charges, and dipole moment were calculated. The conformations, namely, I = Tp, II = TGa, and III = TGp, where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained.

Original languageEnglish (US)
Pages (from-to)2411-2417
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume110
Issue number13
DOIs
StatePublished - Nov 5 2010

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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