Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers
✦ LIBER ✦
Structure and vibrational frequency determination for α-poly(vinylidene fluoride) using density-functional theory
✍ Scribed by Nicholas J. Ramer; Theresa Marrone; Kimberly A. Stiso
- Book ID
- 108249524
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 162 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0032-3861
No coin nor oath required. For personal study only.
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The geometry and piezoelectric properties of chain in PVDF under different electric fields are studied by density functional theory (DFT). The simulation gives optimized geometry of PVDF of a chain and b chain, with rotation angle around AE50 and arbitrary angle between 175 and 185 respectively. The