Comparison of polarization and Born effective charges in alternatively-deflected zigzag and planar-zigzag beta-poly(vinylidene fluoride)

2004/11/22 by Nicholas J. Ramer, Ramer, Nicholas J., Kimberly A. Stiso +1
Chemistry · Engineering · Physics and Astronomy · #FOS: Physical sciences #Green IT and Sustainability #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/0411564

19 pages, 2 figures, 4 tables

arxiv created 2004/11/22 · openalex publication_date 2004/11/22 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

A density-functional study of the alternatively-deflected zigzag structure for the beta-phase of poly(vinylidene fluoride) or (-CH2-CF2-)n is presented. Structure, polarization and effective charges have been determined. Using lattice constants and atomic positions transformed from experiment, the space group for the alternatively-deflected zigzag structure was found to be Cc2m (C2v 16), in agreement with previous studies. We find a polarization for the alternatively-deflected structure identical to that of the planar-zigzag structure with small changes in the accompanying effective charges.

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