Guest-host interaction of K0.34Co[Fe(CN)6]0.75•zH2O as investigated by a charge-density analysis

被引：18

作者：

Kim, J. E. ^{[1
]}

Kato, K. ^{[2
]}

Takata, M. ^{[2
]}

Shibata, T. ^{[3
]}

Moritomo, Y. ^{[3
]}

机构：

[1] JASRI SPring 8, Sayo, Hyogo 6795198, Japan

[2] RIKEN, SPring Ctr 8, Sayo, Hyogo 6795148, Japan

[3] Univ Tsukuba, Dept Phys, Tsukuba, Ibaraki 3058571, Japan

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 13期

关键词：

band structure; bonds (chemical); cobalt compounds; hydrogen compounds; iron compounds; nanoporous materials; potassium compounds; water; zeolites; PRUSSIAN-BLUE ANALOGS; WATER-MOLECULES;

D O I：

10.1103/PhysRevB.79.132105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Charge-density level structure was determined in a prototypical nanoporous material with strong guest-host interaction, K0.34Co[Fe(CN)(6)](0.75)center dot zH(2)O(z=3.6 and 2.7). We determined atomic coordinates and occupancies (g) of three kinds of oxygen sites of guest waters, i.e., zeolite water, ligand water, and off-axis water, as a function of z. The variation in g against z indicates easily removable nature of the zeolite and off-axis waters, and robust coordination bond with the ligand water. Significant change in the charge density of the host-NC-Fe-CN-Co-NC-Fe-CN-lattice revealed hybridization effect between the off-axis water and the adjacent Co atom.

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页数：4

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