کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5189915 | 1381193 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and Born effective charge determination for planar-zigzag β-poly(vinylidene fluoride) using density-functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
Two structures have been proposed in the literature for the β-phase of the ferroelectric polymer, poly(vinylidene fluoride) (β-PVDF); planar-zigzag and alternatively-deflected forms. Using density-functional theory, we have found the planar-zigzag structure is the preferred form and upon atomic relaxation, the alternatively-deflected structure attains a structure very similar to the planar-zigzag structure. In order to better understand the atomic origin of the ferroelectricity in β-PVDF, we have for the first time determined the dynamic Born effective charges (Z*) for the planar-zigzag structure using a Berry-phase approach. When compared to their nominal ionic values, the Z* show anomalous differences. Using these effective charges, we describe the polarity of the bonds with β-PVDF and show the extent of atomic-motion-induced (or dynamic) charge transfer within this ferroelectric material. In addition, our effective charges are different to previously-determined Mulliken charges, due to the inherent differences between static and dynamic charges.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 46, Issue 23, 14 November 2005, Pages 10431-10436
Journal: Polymer - Volume 46, Issue 23, 14 November 2005, Pages 10431-10436
نویسندگان
Nicholas J. Ramer, Kimberly A. Stiso,