Theoretical study of near edge electron energy loss spectroscopy of metal nanoclusters
Theoretical study of near edge electron energy loss spectroscopy of metal nanoclusters
复制标题
金属纳米团簇近边电子能量损失谱的理论研究
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
M. Gusso
中科院分区：
文献类型：
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作者：
M. Gusso
在密度泛函理论的框架下，用多重散射方法研究了铜和金团簇的电子能量损失谱（ELNES）的近边结构.计算在原子球近似（ASA）和在全势（FP）框架和他们的结果进行了比较。团簇的结构弛豫对ELNES的影响进行了评估。最后给出了一个铜-银核-壳结构的ELNES实例。
The near edge structure of the electron energy loss spectra (ELNES) of copper and gold clusters containing up to 923 atoms are theoretically studied with the multiple scattering approach in the framework of density functional theory. Calculations are performed both in the atomic sphere approximation (ASA) and in the full potential (FP) framework and their results compared. The effects of structure relaxation of the clusters on the ELNES are assessed. Finally an example of the ELNES of a Cu–Ag core shell nanocrystal is given.