Guest-host interaction ofK0.34Co[Fe(CN)6] | Zendy

J. E. Kim | Zendy; Kenichi Kato | Zendy; Masaki Takata | Zendy; Takayuki Shibata | Zendy; Yutaka Moritomo | Zendy

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Guest-host interaction ofK0.34Co[Fe(CN)6]

Author(s) -

J. E. Kim,

Kenichi Kato,

Masaki Takata,

Takayuki Shibata,

Yutaka Moritomo

Publication year - 2009

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.79.132105

Subject(s) - crystallography , nanoporous , physics , ligand (biochemistry) , atom (system on chip) , materials science , oxygen atom , atomic physics , chemistry , nanotechnology , molecule , computer science , quantum mechanics , biochemistry , receptor , embedded system

Charge-density level structure was determined in a prototypical nanoporous material with strong guest-host interaction, K0.34Co[Fe(CN)6]0.75·zH2O(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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