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Journal Articles

Bonding study on d- and f-block coordination compounds by combining density functional calculations with M$"o$ssbauer spectroscopic parameters

Kaneko, Masashi

Hosha Kagaku, (35), p.36 - 39, 2017/03

This paper is an article for research introduction by winner of the Japan Society of Nuclear and Radiochemical Sciences Encouragement Price 2016. It was mentioned about the achievements which revealed the spin transition behavior of iron complex and the separation mechanism of actinides from lanthanides.

Journal Articles

Soft X-ray emission and absorption spectra in the C K region of sputtered amorphous carbon films

Muramatsu, Yasuji; Hirono, Shigeru*; Umemura, Shigeru*; Ueno, Yuko*; Hayashi, Takayoshi*; Grush, M. M.*; Gullikson, E. M.*; Perera, R. C. C.*

Carbon, 39(9), p.1403 - 1407, 2001/06

 Times Cited Count:17 Percentile:40.94

no abstracts in English

Journal Articles

Soft X-ray emission and absorption spectra in the O K region of oxygen incorporated in microporous carbon

Muramatsu, Yasuji; Ueno, Yuko*; Ishiwata, Yoichi*; Eguchi, Ritsuko*; Watanabe, Masamitsu*; Shin, S.*; Perera, R. C. C.*

Carbon, 39(9), p.1359 - 1402, 2001/06

no abstracts in English

Journal Articles

Chemical bonding state analysis of silicon carbide layers in Mo/SiC/Si multilayer mirrors by soft X-ray emission and absorption spectroscopy

Muramatsu, Yasuji; Takenaka, Hisataka*; Ueno, Yuko*; Gullikson, E. M.*; Perera, R. C. C.*

Applied Physics Letters, 77(17), p.2653 - 2655, 2000/10

 Times Cited Count:12 Percentile:49.16(Physics, Applied)

no abstracts in English

Oral presentation

Separation mechanism of Am(III) from Eu(III) based on chemical bonding

Kaneko, Masashi

no journal, , 

Density functional theory (DFT) calculations have been employed to understand the equilibrium structures, electronic states, and stabilities of minor-actinides (MA) and lanthanides (Ln) complexes. An previous application of DFT calculation to the MA/Ln separation has indicated that the Am/Eu selectivity can be explained by the stability in complexation reaction. However, the origin of Am/Eu selectivity remains unclear. This study aims to understand the origin by correlating the stability of their complexes with the covalency in metal-ligand coordination bonds by means of scalar-relativistic DFT calculations. After an optimization of DFT method using benchmark study with M$"o$ssbauer spectroscopic parameters, we applied the DFT method to the separation of Am from Eu and analyzed the bonding states between metal and ligands in Eu and Am complexes. As a result, it was found that the wave functions of Eu ion with ligands have syn-phase overlap not depending on donor atoms, whereas those of Am ion have syn-phase overlap in the case of sulfur donors and anti-phase in the case of oxygen donors. This indicates that the difference in bonding states between metal and ligands is an origin in the Am/Eu selectivity.

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