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First-principles study of structures and electronic properties of cadmium sulfide clusters 下载免费PDF全文
The lowest-energy structures and the electronic properties of CdnSn (n = 1 - 8) clusters have been studied by using denslty-functional theory simulating package DMol^3 in the generalized gradient approximation (GGA). The ring-like structures are the lowest-energy configurations for n = 2, 3 and the three-dimensional spheroid configurations for n = 4 - 8. The three-dimensional structures may be considered as being built from the Cd2S2 and Cd3S3 rings. Compared to the previous reports, we have found the more stable structures for CdnSn(n = 7, 8). Calculations show that the magic numbers of CdnSn (n = 1-8) clusters are n = 3 and 6. As cluster size increases, the properties of CdnSn clusters tend to bulk-like ones in binding energy per CdS unit and Mulliken atomic charge, obtained by comparing with the calculated results of the wurtzite and zinc blende CdS for the same simulating parameters. 相似文献
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采用基于密度泛函理论的第一性原理平面波超软赝势方法,研究了闪锌矿CdTe及不同量Hg掺杂HgxCd1-xTe的电子结构,给出了相应的的能带结构、态密度、差分电荷分布及光吸收谱。计算结果表明,随着Hg掺杂含量的增加,体系禁带宽度逐渐变窄,并给出了禁带宽度变窄的微观机理。 相似文献
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