Nanotech 2008 Vol. 2
Nanotech 2008 Vol. 2
Nanotechnology 2008: Life Sciences, Medicine & Bio Materials - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 2

Soft Nanotechnology & Polymers Chapter 8

Study of the ferroelectric properties for PVDF using DFT Theory

Authors: E. Ortíz, A. Cuán, C. Badillo, Q. Wang, L. Noreña

Affilation: Universidad Autonoma Metropolitana-Azcapotzalco, Mexico

Pages: 767 - 770

Keywords: PVDF, ferroelectric, DFT

Polyvinylidene fluoride (PVDF) exhibits piezoelectricity effect. In this work, it is presented a theoretical study of some properties of this material which were calculated by Density Functional Theory (DFT). Among those properties are: polarizability, dipolar moment and energy associated to the structural changes; also are analyzed some concepts to obtain capacitance values and its relationship with the polarizability. The B3LYP functional and 6311+G(d,p) bases set are used with a Gaussian program. Five long chains molecules are studied, H–(CH2–CF2)x–H, where x=1,2,4,6,8; as for the molecular conformers T, TG, T3G, where T means trans and G means gauche.

ISBN: 978-1-4200-8504-4
Pages: 808
Hardcopy: $159.95