Energetics of endohedral atoms in type-I clathrates observed by soft x-ray spectroscopy
Energetics of endohedral atoms in type-I clathrates observed by soft x-ray spectroscopy
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DOI：
10.1103/physrevb.78.085203
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发表时间：
2008-08
影响因子：
3.7
通讯作者：
Jun Tang;T. Rachi;R. Kumashiro;M. Avila;K. Suekuni;T. Takabatake;F. Guo;Keisuke L. I. Kobayashi;K. Akai;K. Tanigaki
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文献类型：
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作者：
Jun Tang;T. Rachi;R. Kumashiro;M. Avila;K. Suekuni;T. Takabatake;F. Guo;Keisuke L. I. Kobayashi;K. Akai;K. Tanigaki
我们提出了一个广泛的软X射线光电子能谱研究的核心水平的内原子的（BGG），（SGG），（EGG）和（SGS）单晶，在高能量设施进行。在BGG和SGG中观察到了意想不到的特征，证明了和之间的和位点的不同变化。详细的分析，包括理论支持的第一性原理能带结构计算导致令人惊讶的结论，较大的四面体笼的组分分布是不同的，取决于内的原子，这与过去的共识，BGG和SGG具有相同的框架结构。核心层次的分析进一步支持了这种差异。这可能意味着彻底重新考虑早期的实验数据的解释。
We present an extensive soft x-ray photoelectron spectroscopy study on the core levels of the endohedral atoms of(BGG),(SGG),(EGG), and(SGS) single crystals, performed at a high-energy facility. Unexpected features evidencing the different shift for theandsites betweenandare observed for BGG and SGG. The detailed analyses including theoretical support by first-principles band-structure calculations lead to the surprising conclusion that the component distributions of the larger tetrakaidecahedral cage are different depending on the endohedral atoms, which is in contrast to the past consensus that BGG and SGG have the same framework structure. The differences are further supported by analysis of thecore levels. This may suggest thorough reconsiderations on earlier interpretations of experimental data.