DFT study of the ferroelectric properties for PVDF

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

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 proceeding › Conference 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=T_p, II=TG_a, III =TG_p and IV =T₃G, where T means trans and G means gauche.

Original language	English (US)
Title of host publication	Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Pages	767-770
Number of pages	4
State	Published - Oct 1 2008
Event	2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, United States Duration: Jun 1 2008 → Jun 5 2008

Publication series

Name	Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Volume	2

Other

Other	2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
Country/Territory	United States
City	Quebec City, QC
Period	6/1/08 → 6/5/08

All Science Journal Classification (ASJC) codes

Mechanical Engineering

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).

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title = "DFT study of the ferroelectric properties for PVDF",

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.",

author = "E. Ortiz and A. Cu{\'a}n and C. Badillo and Q. Wang and L. Nore{\~n}a",

year = "2008",

month = oct,

day = "1",

language = "English (US)",

isbn = "9781420085075",

series = "Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008",

pages = "767--770",

booktitle = "Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008",

note = "2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 ; Conference date: 01-06-2008 Through 05-06-2008",

}

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. Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008, vol. 2, pp. 767-770, 2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008, Quebec City, QC, United States, 6/1/08.

DFT study of the ferroelectric properties for PVDF. / Ortiz, E.; Cuán, A.; Badillo, C. et al.
Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008. 2008. p. 767-770 (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008; Vol. 2).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - DFT study of the ferroelectric properties for PVDF

AU - Ortiz, E.

AU - Cuán, A.

AU - Badillo, C.

AU - Wang, Q.

AU - Noreña, L.

PY - 2008/10/1

Y1 - 2008/10/1

N2 - 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.

AB - 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.

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M3 - Conference contribution

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SP - 767

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BT - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008

T2 - 2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008

Y2 - 1 June 2008 through 5 June 2008

ER -

DFT study of the ferroelectric properties for PVDF

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