DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURE AND ELECTRIC PROPERTIES OF POLY(VINYLIDENE CYANIDE TETRAFLUOROETHYLENE) COPOLYMER ULTRATHIN FILM
文献类型：期刊论文
| 作者 | Wang, Zhiyin1; Su, Kehe2; Jin, Lingxia1; Wen, Zhenyi3 |
| 刊名 | SOFT MATERIALS
 |
| 出版日期 | 2009 |
| 卷号 | 7页码:296-318 |
| 关键词 | Polymer physical chemistry Structure-property relations P(VDCN-TeFE) DFT |
| ISSN号 | 1539-445X |
| DOI | 10.1080/15394450903344751 |
| 英文摘要 | The geometry, energy, internal rotation barrier, vibrational spectra, dipole moments, and molecular polarizabilities of poly(vinylidene cyanide-tetrafluoroethylene) (P(VDCN-TeFE)) of - and -chain models were studied with density functional theory at B3PW91/6-31G(d) level. The effects of chain length and the tetrafluoroethylene (TeFE) content on the copolymer chain stabilities, conformations, electric properties, and vibrational spectra were examined and compared with those of the poly(vinylidene fluoride-tetrafluoroethylene) (P(VDF-TeFE)) copolymer and the polyvinylidene cyanide (PVDCN) homopolymer to explore whether the ultrathin film of P(VDCN-TeFE) possesses an expected good piezoelectricity or not. The results show that the -conformation is more stable than the -conformation, the transition is more difficult, and the transition is easier in the copolymer than those in the homopolymer, predicting that a good piezoelectricity in the copolymer is hopeful. The contribution of average dipole moment per monomer unit in the -chain is affected by the chain curvature and VDCN content. The alternate P(VDCN-TeFE) with 50mol% TeFE has better piezoelectric properties than the alternate P(VDF-TeFE). The mean polarizability decreases with increasing TeFE content. This work also predicted some characteristic vibrational modes that may be used in identification of the - and -P(VDCN-TeFE) with different TeFE content. |
| WOS关键词 | FLUORIDE-TRIFLUOROETHYLENE COPOLYMERS ; FERROELECTRIC PHASE-TRANSITION ; VINYL-ACETATE COPOLYMER ; SINGLE-CRYSTALLINE FILMS ; ATOMIC-FORCE MICROSCOPY ; OLIGOMER THIN-FILMS ; X-RAY-DIFFRACTION ; PIEZOELECTRIC PROPERTIES ; POLYVINYLIDENE FLUORIDE ; DIELECTRIC RELAXATIONS |
| 资助项目 | Shaanxi Province Education Ministry Research Foundation[08JK242] ; Shaanxi University Technology[SLGQD0709] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000272481400006 |
| 出版者 | TAYLOR & FRANCIS INC |
| 资助机构 | Shaanxi Province Education Ministry Research Foundation ; Shaanxi University Technology |
| 源URL | [http://119.78.100.186/handle/113462/31391]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Zhiyin |
| 作者单位 | 1.Shaanxi Univ Technol, Sch Chem & Environm Sci, Hanzhong 723000, Shaanxi, Peoples R China 2.NW Polytech Univ, Sch Nat & Appl Sci, Xian 710072, Shaanxi, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Zhiyin,Su, Kehe,Jin, Lingxia,et al. DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURE AND ELECTRIC PROPERTIES OF POLY(VINYLIDENE CYANIDE TETRAFLUOROETHYLENE) COPOLYMER ULTRATHIN FILM[J]. SOFT MATERIALS,2009,7:296-318. |
| APA | Wang, Zhiyin,Su, Kehe,Jin, Lingxia,&Wen, Zhenyi.(2009).DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURE AND ELECTRIC PROPERTIES OF POLY(VINYLIDENE CYANIDE TETRAFLUOROETHYLENE) COPOLYMER ULTRATHIN FILM.SOFT MATERIALS,7,296-318. |
| MLA | Wang, Zhiyin,et al."DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURE AND ELECTRIC PROPERTIES OF POLY(VINYLIDENE CYANIDE TETRAFLUOROETHYLENE) COPOLYMER ULTRATHIN FILM".SOFT MATERIALS 7(2009):296-318. |
入库方式： OAI收割
来源：近代物理研究所
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