中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory

文献类型:期刊论文

作者Wang, Zhi-Yin; Fan, Hui-Qing; Su, Ke-He; Wen, Zhen-Yi
刊名POLYMER
出版日期2006-10-30
卷号47页码:7988-7996
关键词DFT PVDF polymer physical chemistry
ISSN号0032-3861
DOI10.1016/j.polymer.2006.09.016
英文摘要The internal rotation, geometry, energy, vibrational spectra, dipole moments and molecular polarizabilities of poly(vinylidene fluoride) (PVDF) of alpha- and beta-chain models were studied by density functional theory at B3PW91/6-31G(d) level. The effects of chain lengths and monomer inversion defects on the electric properties and vibrational spectra were examined. The results show that the tgtg' conformation angle between g and g' is about 55 degrees and the ut conformation is a slightly distorted all-trans alternating planar zigzag with +/- 175 degrees repeating motif. The average distance between adjacent monomer units in the P-PVDF is 2.567 angstrom. The energy difference between the alpha- and beta-chains is about 10 kJ/mol per monomer unit. The dipole moment will be affected by chain curvature (with a radius of about 30.0 angstrom for ideal beta-chain) and by defect concentration other than localization. The chain lengths and defects will not significantly affect the mean polarizability. The calculations indicated that there are some additional characteristic vibrational modes that may help identification of the alpha- and beta-phase PVDF. (c) 2006 Elsevier Ltd. All rights reserved.
WOS关键词POLY VINYLIDENE FLUORIDE ; BETA-PHASE ; POLYVINYLIDENE FLUORIDE ; OPTICAL-PROPERTIES ; VIBRATIONAL FREQUENCIES ; FERROELECTRIC POLYMERS ; CRYSTAL-STRUCTURE ; PVDF ; TRANSITION ; FILMS
WOS研究方向Polymer Science
语种英语
WOS记录号WOS:000242416700017
出版者ELSEVIER SCI LTD
源URL[http://119.78.100.186/handle/113462/26732]  
专题中国科学院近代物理研究所
通讯作者Fan, Hui-Qing
作者单位1.Northwestern Polytech Univ, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China
2.Northwestern Polytech Univ, Dept Appl Chem, Sch Nat & Appl Sci, Xian 710072, Peoples R China
3.NW Univ Xian, Inst Modern Phys, Xian 710068, Shaanxi, Peoples R China
推荐引用方式
GB/T 7714
Wang, Zhi-Yin,Fan, Hui-Qing,Su, Ke-He,et al. Structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory[J]. POLYMER,2006,47:7988-7996.
APA Wang, Zhi-Yin,Fan, Hui-Qing,Su, Ke-He,&Wen, Zhen-Yi.(2006).Structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory.POLYMER,47,7988-7996.
MLA Wang, Zhi-Yin,et al."Structure and piezoelectric properties of poly(vinylidene fluoride) studied by density functional theory".POLYMER 47(2006):7988-7996.

入库方式: OAI收割

来源:近代物理研究所

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