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 |
| DOI | 10.1016/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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