期刊
POLYMER
卷 47, 期 20, 页码 7160-7165出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.polymer.2006.08.012
关键词
fluorinated polymers; density-functional theory; vibrational frequencies
The structure of the non-polar a-phase of poly(vinylidene fluoride) (PVDF) i determined by density-functional methods. We find very good agreement between our relaxed structure and that of previous X-ray diffraction studies. Using the relaxed structure, we have determined the infrared and Raman frequencies for the material using density-functional perturbation theory. The resulting frequencies are in excellent agreement with experiment and are comparable in accuracy to semi-empirical values for most absorbencies. In addition, we find a better agreement to experiment than a previously reported Hartree-Fock determination of vibrational frequencies in finite isolated PVDF chains. The low-frequency portion of our spectra (50-300 cm(-1)) shows better agreement with experimental values than the same frequencies found semi-empirically. Improved accuracy in this frequency range will aid in modeling phase transitions and dielectric response in PVDF. (c) 2006 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据