DFT study of the ferroelectric properties for PVDF

E. Ortiz, A. Cuán, C. Badillo, Q. Wang, L. Noreña

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A theoretical study of poly(vinylidene fluoride), PVDF, which exhibits piezoelectricity effect, is presented. By Density Functional Theory (DFT) calculations, some of the properties of this material have been obtained. Among those properties, hardness, capacitance, dipolar moment and energy associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with a Gaussian program. Five length chain molecules were studied, H-(CH2-CF2)x-H, where x=1,2,3,4 and 6 for the four different PVDF conformations, namely, I=Tp, II=TGa, III =TGp and IV =T3G, where T means trans and G means gauche.

Original languageEnglish (US)
Title of host publicationTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Pages767-770
Number of pages4
StatePublished - Oct 1 2008
Event2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, United States
Duration: Jun 1 2008Jun 5 2008

Publication series

NameTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Volume2

Other

Other2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
CountryUnited States
CityQuebec City, QC
Period6/1/086/5/08

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering

Fingerprint Dive into the research topics of 'DFT study of the ferroelectric properties for PVDF'. Together they form a unique fingerprint.

  • Cite this

    Ortiz, E., Cuán, A., Badillo, C., Wang, Q., & Noreña, L. (2008). DFT study of the ferroelectric properties for PVDF. In Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008 (pp. 767-770). (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008; Vol. 2).