Guest-host interaction of K0.34 Co [Fe (CN) 6] 0.75 z H2 O as investigated by a charge-density analysis

J. E. Kim, K. Kato, M. Takata, T. Shibata, Y. Moritomo

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Charge-density level structure was determined in a prototypical nanoporous material with strong guest-host interaction, K0.34 Co [Fe (CN) 6] 0.75 z H2 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.

Original languageEnglish
Article number132105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number13
DOIs
Publication statusPublished - 2009 Apr 16

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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