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Journal Articles

Evaluation of electronic state of Cs-adsorbed clay minerals by NEXAFS analysis using DFT calculations

Suzuki, Chikashi; Yaita, Tsuyoshi; Suzuki, Shinichi; Pacold, J.*; Altman, A. B.*; Minasian, S. G.*; Tyliszczak, T.*; Shuk, D. K.*; Yoshida, Hiroyuki; Osaka, Masahiko

Journal of Physics and Chemistry of Solids, 127, p.169 - 177, 2019/04

 Times Cited Count:0 Percentile:100(Chemistry, Multidisciplinary)

A combined method of NEXAFS measurement and DFT-calculation was employed for Cs evaluation in clay minerals. The Cs M$$_{4,5}$$ NEXAFS spectra of Cs halides were analyzed using the DFT-calculations, and were well reproduced by incorporating the core-hole strength. The Cs M$$_{4,5}$$ NEXAFS spectrum of clay minerals was well-reproduced by the DFT-calculations including the major transitions and tail structures with the established method. The further evaluation of this spectrum by charge density suggests that these major transitions and the tail structures likely reflect bonding states and local environments around the Cs atoms. Comparison of electronic states of Cs in the clay mineral with those in the Cs halides by DFT-calculations has shown that the interaction between Cs and the nearest-neighbor atom is largest in the clay mineral, because the energy level of Cs-5s and 5p is closer to that of O-2s and 2p than the s and p orbitals of other alkali metal and alkali earth metal elements.

Journal Articles

NEXAFS analysis and electronic state of cesium in clay minerals

Suzuki, Chikashi; Yoshida, Hiroyuki; Shuk, D. K.*; Suzuki, Shinichi; Yaita, Tsuyoshi

Proceedings of 23rd International Conference on Nuclear Engineering (ICONE-23) (DVD-ROM), 6 Pages, 2015/05

We evaluated Cs M$$_{4,5}$$ near edge X-ray absorption fine structure (NEXAFS) of Cs halides and clay minerals containing Cs using DFT calculation with the NEXAFS of the clay minerals measured. The evaluation of Cs halides indicated that the core-hole strength (CHS) in the NEXAFS measurement was reduced to 0.6, taking into account the strength interaction of the core-hole with the valence-band electrons. On the basis of this result, Cs M$$_{4,5}$$ NEXAFS of the clay mineral was well reproduced including the dominant peak and tail structures using DFT calculation. Moreover the calculation showed that the NEXAFS clearly changed with the displacement of Si atoms to Al in the six-membered ring of clay minerals and little did with the coexist of K atoms with Cs between layers of the clay mineral. In addition, we examined the electronic state of CsCl and the clay mineral containing Cs.

Journal Articles

EXAFS studies of americium(III)-benzimidazole complex in ethanol

Yaita, Tsuyoshi; Tachimori, Shoichi; Edelstein, N. M.*; Bucher, J. J.*; Rao, L.*; Shuk, D. K.*; Allen, P. G.*

Journal of Synchrotron Radiation, 8(Part2), p.663 - 665, 2001/03

no abstracts in English

Oral presentation

Electronic structure of Cm-Phen complex by X-ray emmission and absorption methods

Yaita, Tsuyoshi; Shuk, D. K.*; Shiwaku, Hideaki; Okamoto, Yoshihiro

no journal, , 

no abstracts in English

Oral presentation

Back donation properties of 5f of Pu and Cm to organic ligands from the standpoint of partial density of states

Yaita, Tsuyoshi; Ikeda, Takashi; Shuk, D. K.*

no journal, , 

no abstracts in English

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