DFT Study of Ferroelectric Properties of the Copolymers: Poly(vinylidene flouride-trifluoroethylene) and Poly(vinylidene fluoride-chlorotrifluoroethylene)

被引：5

作者：

Ortiz, E. ^{[1
]}

Cuan, A. ^{[1
]}

Badillo, C. ^{[1
]}

Cortes-Romero, C. M. ^{[1
]}

Wang, Q. ^{[2
]}

Norena, L. ^{[1
]}

机构：

[1] Univ Autonoma Metropolitana Azcapotzalco, Basic Sci & Mat Dept, Mexico City 02200, DF, Mexico

[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 13期

关键词：

theoretical study; PVDF; P(VDF-TrFE); P(VDF-CTFE); nanoscale; STRUCTURAL PHASE-TRANSITION; VIBRATIONAL-MODES; FLUORIDE); DENSITY;

D O I：

10.1002/qua.22674

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2411-2417, 2010

引用

页码：2411 / 2417

页数：7

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