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

TL;DR

This study uses density-functional theory to compare the structure, polarization, and effective charges of alternatively-deflected zigzag and planar-zigzag beta-phase poly(vinylidene fluoride), confirming similar polarization levels with minor charge differences.

Contribution

It provides a detailed computational comparison of polarization and effective charges in two structural variants of beta-PVDF, confirming their similar polarization properties.

Findings

Polarization is identical in both structures.

Small differences in effective charges were observed.

The structure matches previous experimental data.

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.