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Structural analysis of Cs adsorption on Cs-montmorillonite using ab initio calculation and $$^{133}$$Cs solid state NMR, 1; GIPAW prediction of $$^{133}$$Cs NMR parameters

Okubo, Takahiro*; Iwadate, Yasuhiko*; Tachi, Yukio  

The structures of Cs adsorption on montmorillonite were investigated by the nuclear magnetic resonance (NMR) spectroscopy. NMR parameters were evaluated by the first principle calculations using GIPAW method in order to identify the relationship between adsorbed Cs structures and NMR parameters. It was confirmed that the chemical shift for Cs adsorbed on Al site in tetrahedral sheet was shifted to low magnetic field.

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