Electronic properties of poly(vinylidene fluoride): A density functional theory study

E. Ortiz, A. Cuan, C. Badillo, C. M. Cortes-Romero, Qing Wang, L. Norena

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We present a theoretical study of the piezoelectric polymer poly(vinylidene fluoride), PVDF. By density functional theory calculations, some of the distinct properties of this material have been obtained. Among such properties are hardness, capacitance, dipolar moment and energy associated with the conformational structural changes. For the calculations, we employed the B3LYP functional and the 6311 + G(d,p) basis set. Five chain molecules of varying length were studied, H-(CH2-CF2)x-H, where x=1-4 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)
Pages (from-to)477-482
Number of pages6
JournalMolecular Simulation
Volume35
Issue number6
DOIs
StatePublished - May 1 2009

Fingerprint

Electronic Properties
vinylidene
Density Functional
Electronic properties
Density functional theory
fluorides
density functional theory
Structural Change
Capacitance
Conformation
electronics
Hardness
Conformations
hardness
Polymers
capacitance
Molecules
Moment
moments
Distinct

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Ortiz, E. ; Cuan, A. ; Badillo, C. ; Cortes-Romero, C. M. ; Wang, Qing ; Norena, L. / Electronic properties of poly(vinylidene fluoride) : A density functional theory study. In: Molecular Simulation. 2009 ; Vol. 35, No. 6. pp. 477-482.
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Electronic properties of poly(vinylidene fluoride) : A density functional theory study. / Ortiz, E.; Cuan, A.; Badillo, C.; Cortes-Romero, C. M.; Wang, Qing; Norena, L.

In: Molecular Simulation, Vol. 35, No. 6, 01.05.2009, p. 477-482.

Research output: Contribution to journalArticle

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T2 - A density functional theory study

AU - Ortiz, E.

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AU - Badillo, C.

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AU - Wang, Qing

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