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DFT study of ferroelectric properties of the copolymers: Poly(vinylideneflouride‐trifluoroethylene) and poly(vinylidene fluoride‐chlorotrifluoroethylene)
Author(s) -
Ortiz E.,
Cuán A.,
Badillo C.,
CortésRomero C.M.,
Wang Q.,
Noreña L.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22674
Subject(s) - chlorotrifluoroethylene , copolymer , ferroelectricity , dipole , fluoride , density functional theory , materials science , polymer , chemistry , ferroelectric polymers , moment (physics) , basis set , computational chemistry , crystallography , polymer chemistry , thermodynamics , dielectric , organic chemistry , inorganic chemistry , tetrafluoroethylene , physics , composite material , optoelectronics , classical mechanics
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 = T p , II = TG a , and III = TG p , where T means trans and G means gauche, for the two polymers aforementioned were compared with the poly(vinilydene fluoride) studies previously obtained. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2411–2417, 2010