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.
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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 -