Theoretical study on necessary conditions for reversible photoinduced magnetization: cobalt-ion cyanide system

被引：0

作者：

Nishino, Masamichi ^{[1
]}

Kitagawa, Yasutaka ^{[1
]}

Onishi, Taku ^{[1
]}

Soda, Tomohisa ^{[1
]}

Takano, Yu ^{[1
]}

Nagao, Hidemi ^{[1
]}

Yoshioka, Yasunori ^{[1
]}

Yamaguchi, Kizashi ^{[1
]}

机构：

[1] Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan

来源：

Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals | 2000年 / 343卷

基金：

日本学术振兴会;

关键词：

Cobalt - Cyanides - Iron - Magnetization - Numerical methods - Phase transitions - Temperature;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

We study metastability of the Cobalt-Iron Prussian blue compound. DFT calculations are performed for model clusters (a) (NC)5-Fe-CN-Co-(NC)5 and (b) (NC)5-Fe-CN-Co-(NC)3 (H2O)2 and the energy difference between the low spin state (S = 0) and the high spin state (S = 1) is estimated. Correction due to impurity effect is evaluated and screening effect in a solid state is also discussed.

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