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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigation of the Fe K-edge XANES spectra from Fe_(1-x)Ga _xSbO_4: Local versus nonlocal excitations
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Investigation of the Fe K-edge XANES spectra from Fe_(1-x)Ga _xSbO_4: Local versus nonlocal excitations

机译：Fe_（1-x）Ga _xSbO_4的Fe K边缘XANES光谱研究：局部与非局部激发

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摘要

The Fe K-edge X-ray absorption near-edge (XANES) spectra from Fe _(1-x)Ga_xSbO_4, having a rutile-like structure, have been investigated. Similar to the Ti K-edge XANES spectrum from TiO _2 (rutile), the low-energy pre-edge region observed in the Fe K-edge spectra is too broad to be representative of only a local, quadrupolar 1s → 3d excitation. The broadness of this peak results from the presence of a nonlocal transition, referred to as an intersite hybrid, which involves the excitation of 1s electrons to unoccupied 3d states of a next-nearest-neighbor Fe atom. (These 3d states overlap Fe 4p states of the absorbing atom through O 2p states.) With increasing Ga concentration, the intensity of the intersite hybrid peak decreases because of a deficiency of unoccupied next-nearest-neighbor 3d states. This observation provides important information on how the peak intensities of these nonlocal excitations are affected by substitution of the constituent elements.
机译：已经研究了具有金红石状结构的Fe _（1-x）Ga_xSbO_4的Fe K边缘X射线吸收近边缘（XANES）光谱。类似于来自TiO _2（金红石）的Ti K-edge XANES光谱，在Fe K-edge光谱中观察到的低能量前边缘区域太宽，无法仅代表局部四极1s→3d激发。该峰的宽广是由于存在非局部跃迁而引起的，这种跃迁被称为位点间杂化，其中涉及将1s电子激发到下一个近邻Fe原子的未占据3d状态。 （这些3d态通过O 2p态与吸收原子的Fe 4p态重叠。）随着Ga浓度的增加，由于缺乏未占用的最近邻3d态，位间杂化峰的强度降低。该观察结果提供了有关这些非局部激发的峰强度如何受到组成元素的替代影响的重要信息。

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