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Size dependent electron momentum density distribution in ZnS

机译:ZnS中尺寸依赖的电子动量密度分布

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摘要

In this paper, we present size dependent electron momentum density distribution in ZnS. ZnS nanoparticles of size 3.8 nm and 2.4 nm are synthesized using the chemical route and characterized by X-ray diffraction (XRD). The Compton profile measurements are performed on both the nano-sized as well as bulk ZnS samples employing 59.54 key gamma-rays from ~(241)Am source. The results reveal that the valence electron density in momentum space becomes narrower with reduction of particle size. To evaluate the charge transfer on compound formation, the ionic model based calculations for a number of configurations of Zn~(+x)S ~x (0.0 ≤x ≤ 2) are also performed utilizing free atom Compton profiles. These results suggest different amounts of charge transfer in these materials varying from 1.2 to 2.0 electron from Zn to S atom.
机译:在本文中,我们介绍了ZnS中尺寸相关的电子动量密度分布。使用化学路线合成了尺寸为3.8 nm和2.4 nm的ZnS纳米颗粒,并通过X射线衍射(XRD)对其进行了表征。使用来自〜(241)Am光源的59.54个关键伽马射线,对纳米尺寸和块状ZnS样品均进行了康普顿轮廓测量。结果表明,动量空间的价电子密度随着粒径的减小而变窄。为了评估在化合物形成时的电荷转移,还利用自由原子康普顿分布图进行了基于离子模型的Zn〜(+ x)​​S〜x(0.0≤x≤2)构型的计算。这些结果表明,这些材料中不同的电荷转移量从Zn到S原子从1.2到2.0电子不等。

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