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第一原理計算と$$^{133}$$Cs固体核磁気共鳴法によるモンモリロナイトに吸着したCs吸着構造の解析,1; GIPAW法による$$^{133}$$Cs NMRパラメータ予測

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

大窪 貴洋*; 岩舘 泰彦*; 舘 幸男

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

モンモリロナイトに吸着した$$^{133}$$CsのNMRパラメータと吸着構造の関係を明らかにするために、第一原理計算に基づいた$$^{133}$$Cs NMRパラメータの理論計算を行った。四面体層のAl置換サイト近傍に吸着した$$^{133}$$Csのケミカルシフトは、低磁場シフトすることが明らかとなった。

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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