|Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K-edge|
|Xu W(徐伟); Chen DL(陈栋梁); Chu WS(储旺盛); Wu ZY(吴自玉); Xu, W; Chen, DL; Chu, WS; Wu, ZY; Marcelli, A; Mottana, A; Soldatov, A; Brigatti, MF
|发表期刊||JOURNAL OF SYNCHROTRON RADIATION
; Chen, Dongliang
; Chu, Wangsheng
; Wu, Ziyu] Inst High Energy Phys, BSRF, Beijing 100049, Peoples R China
; [Wu, Ziyu] Univ Sci & Technol China, NSRL, Hefei 230026, Peoples R China
; [Wu, Ziyu] Chinese Acad Sci, Theoret Phys Ctr Sci Facil, Beijing 100049, Peoples R China
; [Marcelli, Augusto
; Mottana, Annibale] Ist Nazl Fis Nucl, LNF, I-00044 Frascati, RM, Italy
; [Marcelli, Augusto] Univ Sci & Technol China, Chinese Acad Sci, Hefei 230026, Peoples R China
; [Mottana, Annibale] Univ Roma Tre, Dipartimento Sci Geol, I-00146 Rome, Italy
; [Soldatov, Alexander] So Fed Univ, Ctr Nanoscale Struct Matter, Rostov Na Donu 344090, Russia
; [Brigatti, Maria Franca] Univ Modena & Reggio Emilia, Dipartimento Sci Terra, I-41100 Modena, Italy
|摘要||An attempt to refine the local structure of a layered structure such as mica is made by combining angle-resolved XANES (AXANES) and single-crystal X-ray diffraction (SC-XRD) experiments. Ab initio calculations of AXANES spectra of several tri-octahedral micas have been used to further interpolate experimental data and to deduce physico/chemical effects. Structural distortions have been found highly correlated with the compositional disordering that arises from electronic interactions between anions and cations, and extend the interlayer entering deep into nearby tetrahedral and octahedral sheets. Multiple occupations at the same atomic site have been investigated in detail both in the parallel and perpendicular components of AXANES spectra. Finally, the best fit obtained, computed in the framework of the multiple-scattering theory, is presented and the limitations of the muffin-tin potential in layered systems are briefly discussed.|
|学科领域||Instruments & Instrumentation; Optics; Physics
|研究领域[WOS]||Instruments & Instrumentation
|WOS类目||Instruments & Instrumentation
; Physics, Applied
Xu W,Chen DL,Chu WS,et al. Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K-edge[J]. JOURNAL OF SYNCHROTRON RADIATION,2011,18(3):418-426.
徐伟.,陈栋梁.,储旺盛.,吴自玉.,Xu, W.,...&Brigatti, MF.(2011).Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K-edge.JOURNAL OF SYNCHROTRON RADIATION,18(3),418-426.
徐伟,et al."Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K-edge".JOURNAL OF SYNCHROTRON RADIATION 18.3(2011):418-426.