Refine your search:     
Report No.

Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure

Suzuki, Chikashi ; Nishi, Tsuyoshi; Nakada, Masami ; Akabori, Mitsuo; Hirata, Masaru ; Kaji, Yoshiyuki 

The authors investigated theoretically core-hole effects on X-ray absorption near-edge structures (XANES) of Np and Am L$$_{III}$$ in neptunium dioxide (NpO$$_{2}$$) and americium dioxide (AmO$$_{2}$$) with CaF$$_{2}$$-type crystal lattices using the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The peak creation mechanism of XANES was shown by examining the electronic structures of these oxides, which indicated that core-hole screening was more marked for AmO$$_{2}$$ than for NpO$$_{2}$$ because of the difference in the charge transfer between these oxides. Furthermore, the results of charge density analysis suggested that the white line was assigned to the quasi-bound state composed of the localized Np d or Am d components and O components, and that the tail structure was created as a result of delocalized standing waves between the Np or Am atoms.



- Accesses




Category:Chemistry, Multidisciplinary



[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.