Solid-state calculations of poly(vinylidene fluoride) using the hybrid DFT method: spontaneous polarization of polymorphs
| Autor: | Yoshiyuki Takahashi, Takeo Furukawa, Akira Itoh, Hirofumi Yajima |
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| Rok vydání: | 2014 |
| Předmět: |
Solid-state chemistry
Materials science Polymers and Plastics Stereochemistry Solid-state Physics::Geophysics Electronic states Spontaneous polarization symbols.namesake chemistry.chemical_compound Lattice constant chemistry Materials Chemistry symbols Physical chemistry Density functional theory Raman spectroscopy Fluoride |
| Zdroj: | Polymer Journal. 46:207-211 |
| ISSN: | 1349-0540 0032-3896 |
| DOI: | 10.1038/pj.2013.96 |
| Popis: | The structures and electronic states in polymorphs (Forms I–IV) of PVDF were calculated by the density functional theory at PBE0/cc-pVTZ level. The calculated lattice constants agreed well with experimental values. Derived electronic and vibrational frequencies corresponded closely with the experimental vXPS and IR/Raman spectra, respectively. The amounts of spontaneous polarization in the polar crystal forms (I, III, and IV) were calculated. Those for Forms III and IV were determined for the first time. |
| Databáze: | OpenAIRE |
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