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

被引：8

作者：

Ortiz, E. ^{[1
]}

Cuan, A. ^{[1
]}

Badillo, C. ^{[1
]}

Cortes-Romero, C. M. ^{[1
]}

Wang, Q. ^{[2
]}

Norena, L. ^{[1
]}

机构：

[1] Univ Autonoma Metropolitana Azcapotzalco, Basic Sci & Mat Dept, Mexico City 02200, DF, Mexico

[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

MOLECULAR SIMULATION | 2009年 / 35卷 / 06期

关键词：

theoretical study; PVDF; hardness; nanoscale capacitance; STRUCTURAL PHASE-TRANSITION; BETA-PHASE; CAPACITANCE;

D O I：

10.1080/08927020802680729

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-ZCF(2))(x)-ZH, where x = 1-4 and 6 for the four different PVDF conformations, namely, I = T-p, II = TG(a), III TG(p) and IV = T(3)G, where T means trans and G means gauche.

引用

页码：477 / 482

页数：6

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