Quantum chemical calculations for polyvinylidene fluoride with substitution defects

被引：0
|
作者：
M. B. Belonenko
N. G. Lebedev
V. V. Nemesh
机构：
[1] Volgograd State University,
来源：
Journal of Structural Chemistry | 2000年 / 41卷
关键词：
PVDF; High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital; High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The MNDO calculation method and molecular cluster model are used to study the influence of substitution defects formed by alkali metal (Li, Na, K) and halogen (Cl, I) atoms on the saturation polarization and forbidden gap of polyvinylidene fluoride (CH22CF2) a pyroelectric with pronounced photoelectric properties. Densities of state are calculated for both the defectless pyroelectric and for the sample with substitution defects. The calculated energy characteristics are in good agreement with the available experimental data.
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页码：378 / 382
页数：4
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