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.
引用
收藏
相关论文
共 50 条
12345