Defects in crystalline PVDF: a density functional theory-density functional tight binding study-Reference-Cited by-同舟云学术

Defects in crystalline PVDF: a density functional theory-density functional tight binding study

Published:2017 Issue:11 Volume:19 Page:7560-7567
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Arabnejad Saeid¹²³⁴⁵,Yamashita Koichi¹²³⁴⁵,Manzhos Sergei⁶⁷⁸⁹^ORCID

Affiliation:

1. Department of Chemical System Engineering

2. School of Engineering

3. University of Tokyo

4. Bunkyo-ku

5. Japan

6. Department of Mechanical Engineering

7. National University of Singapore

8. Singapore 117576

9. Singapore

Abstract

We present a comparative density functional theory (DFT) and density functional tight binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases of polyvinylidene fluoride (PVDF) with different types of defects.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00510E

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