中国物理B ›› 2004, Vol. 13 ›› Issue (3): 344-347.doi: 10.1088/1009-1963/13/3/014

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Effect of trifluoroethylene monomers on molecular conformation of poly (vinylidene fluoride-trifluoroethylene) copolymer

李吉超, 王春雷, 钟维烈   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • 收稿日期:2003-06-11 修回日期:2003-09-15 出版日期:2005-07-06 发布日期:2005-07-06
  • 基金资助:
    Project supported by the State Key Development Program for Basic Research of China (Grant No G1998061408).

Effect of trifluoroethylene monomers on molecular conformation of poly (vinylidene fluoride-trifluoroethylene) copolymer

Li Ji-Chao (李吉超), Wang Chun-Lei (王春雷), Zhong Wei-Lie (钟维烈)   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • Received:2003-06-11 Revised:2003-09-15 Online:2005-07-06 Published:2005-07-06
  • Supported by:
    Project supported by the State Key Development Program for Basic Research of China (Grant No G1998061408).

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摘要： Hartree－Fock and density functional theory (DFT) methods were employed to study poly (vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] molecular chains with different VDF contents. The dependence of dipole moment of P(VDF-TrFE) chains on VDF content obtained from our calculation is in good agreement with the experiment. The TrFE monomer plays an important role in introducing the gauche bond into copolymer chains. A possible mechanism was interpreted.

Abstract: Hartree－Fock and density functional theory (DFT) methods were employed to study poly (vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] molecular chains with different VDF contents. The dependence of dipole moment of P(VDF-TrFE) chains on VDF content obtained from our calculation is in good agreement with the experiment. The TrFE monomer plays an important role in introducing the gauche bond into copolymer chains. A possible mechanism was interpreted.

Key words: Hartree－Fock and B3LYP methods, P(VDF-TrFE) molecular chain, gauche bond

中图分类号: 

  • 31.15.E-
33.15.Bh (General molecular conformation and symmetry; stereochemistry) 36.20.Fz (Constitution (chains and sequences)) 36.20.Hb (Configuration (bonds, dimensions))