Polarizable continuum model study on the solvent effect of polymer matrix in poly(ethylene oxide)-based solid electrolyte

被引：17

作者：

Eilmes, Andrzej ^{[1
]}

Kubisiak, Piotr ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 37期

关键词：

D O I：

10.1021/jp8021166

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：

The Polarizable Continuum Model has been used to study the effect of polymer matrix on Li+ and Mg2+ complexation in poly(ethylene oxide)-based solid electrolyte. Structures of complexes, stabilization energies, and vibrational frequencies are compared with corresponding vacuum values. The solvent effect of the polymer decreases with increasing cation coordination number. Optimized complex geometries do not differ significantly compared to vacuum calculations. Calculated shifts in vibrational frequencies depend on the complex structure; for hexacoordinated ion most frequencies are slightly red-shifted. The most important effect is the decrease of differences between relative stabilities of different structures in the solvent.

引用

页码：8849 / 8857

页数：9

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