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

E. Ortiz; A. Cuan; C. Badillo; C. M. Cortes-Romero; Q. Wang; L. Norena

doi:10.1080/08927020802680729

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

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

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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

Original language	English (US)
Pages (from-to)	477-482
Number of pages	6
Journal	Molecular Simulation
Volume	35
Issue number	6
DOIs	https://doi.org/10.1080/08927020802680729
State	Published - May 2009

All Science Journal Classification (ASJC) codes

General Chemistry
Information Systems
General Chemical Engineering
Modeling and Simulation
General Materials Science
Condensed Matter Physics

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10.1080/08927020802680729

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@article{51f72ece228d4c32bd245f6b2c094949,

title = "Electronic properties of poly(vinylidene fluoride): A density functional theory study",

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.",

author = "E. Ortiz and A. Cuan and C. Badillo and Cortes-Romero, \{C. M.\} and Q. Wang and L. Norena",

note = "Funding Information: A. Cu{\'a}n, C. Badillo and Cort{\'e}s-Romero are grateful for the sponsorship from CONACYT. A. Cu{\'a}n thanks SEP-CONACYT for financial support through the project 80361. We gratefully acknowledge the financial support from PROMEP and from the Basic Science Department, UAM-A. E. Ortiz and L. Nore{\~n}a thank PROMEP and SEP-CONACYT for the distinction and support for the SNI membership.",

year = "2009",

month = may,

doi = "10.1080/08927020802680729",

language = "English (US)",

volume = "35",

pages = "477--482",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor and Francis Ltd.",

number = "6",

}

TY - JOUR

T1 - Electronic properties of poly(vinylidene fluoride)

T2 - A density functional theory study

AU - Ortiz, E.

AU - Cuan, A.

AU - Badillo, C.

AU - Cortes-Romero, C. M.

AU - Wang, Q.

AU - Norena, L.

N1 - Funding Information: A. Cuán, C. Badillo and Cortés-Romero are grateful for the sponsorship from CONACYT. A. Cuán thanks SEP-CONACYT for financial support through the project 80361. We gratefully acknowledge the financial support from PROMEP and from the Basic Science Department, UAM-A. E. Ortiz and L. Noreña thank PROMEP and SEP-CONACYT for the distinction and support for the SNI membership.

PY - 2009/5

Y1 - 2009/5

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/73349135325

UR - https://www.scopus.com/pages/publications/73349135325#tab=citedBy

U2 - 10.1080/08927020802680729

DO - 10.1080/08927020802680729

M3 - Article

AN - SCOPUS:73349135325

SN - 0892-7022

VL - 35

SP - 477

EP - 482

JO - Molecular Simulation

JF - Molecular Simulation

IS - 6

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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