Structure and vibrational frequency determination for α-poly(vinylidene fluoride) using density-functional theory

Autor:	Theresa Marrone, Kimberly A. Stiso, Nicholas J. Ramer
Rok vydání:	2006
Předmět:	Diffraction Phase transition Polymers and Plastics Infrared Chemistry Organic Chemistry Molecular physics Spectral line symbols.namesake Nuclear magnetic resonance Molecular vibration Materials Chemistry symbols Density functional theory Perturbation theory Raman spectroscopy
Zdroj:	Polymer. 47:7160-7165
ISSN:	0032-3861
DOI:	10.1016/j.polymer.2006.08.012
Popis:	The structure of the non-polar α-phase of poly(vinylidene fluoride) (PVDF) is 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6a2723477b1c59b279494d664da472b8 https://doi.org/10.1016/j.polymer.2006.08.012 Zobrazit plný text záznamu Full Text from ScienceDirect