Guest-host interaction of K0.34CoFe(CN)60.75 · zH2O as investigated by a charge-density analysis

J. E. Kim; K. Kato; M. TakataT. ShibataY. Moritomo

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Guest-host interaction of K0.34CoFe(CN)60.75 · zH2O as investigated by a charge-density analysis

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Charge-density level structure was determined in a prototypical nanoporous material with strong guest-hostinteraction, K0.34CoFeCN60.75 · zH2Oz=3.6 and 2.7. We determined atomic coordinates and occupanciesg of three kinds of oxygen sites of guest waters, i.e., zeolite water, ligand water, and off-axis water, as afunction 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-NCFe-CN-Co-NC-Fe-CN-lattice revealed hybridization effect between the off-axis water and the adjacent Coatom.

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《Physical review, B. Condensed matter and materials physics》 |2009年第13期|132105:1-132105:4|共4页
作者
J. E. Kim; K. Kato; M. TakataT. ShibataY. Moritomo;
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作者单位

JASRI/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan;

RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148, Japan;

Department of Physics, University of Tsukuba, Tsukuba 305-8571, Japan;

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正文语种英语
中图分类物理学;
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variation; nature; material;

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机译：电荷密度分析法研究K0.34Co Fe（CN）6 0.75·zH2O的客体相互作用

Guest-host interaction of K0.34CoFe(CN)60.75 · zH2O as investigated by a charge-density analysis

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