Structural and electronic properties of Si(n), Ge(n), and Si(n)Ge(n) clusters.
Structural and electronic properties of Si(n), Ge(n), and Si(n)Ge(n) clusters.
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Si(n)、Ge(n) 和 Si(n)Ge(n) 团簇的结构和电子特性。
DOI：
10.1021/jp109198r
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Yi Dong
中科院分区：
文献类型：
--
作者：
Habib ur Rehman;M. Springborg;Yi Dong
结合使用参数化密度泛函方法计算给定结构的总能量和遗传算法方法无偏确定最低总能量的结构，我们确定了具有 2-44 个原子的 Si(n)、Ge(n) 和 Si(n)Ge(n) 团簇的结构、能量和电子性质。通过各种专门开发的描述符，可以识别特别稳定的簇，并对结构、整体形状、键合模式和结构相似性进行分析和量化。最后，分析了HOMO和LUMO的能量，并将它们的能量差异与团簇的稳定性进行了比较。
Using a combination of a parametrized density-functional method for the calculation of the total energy of a given structure and a genetic-algorithm method for the unbiased determination of the structure of the lowest total energy, we have determined structural, energetic, and electronic properties of Si(n), Ge(n), and Si(n)Ge(n) clusters with 2-44 atoms. With various specifically developed descriptors, particularly stable clusters are identified, and the structures, overall shapes, bonding patterns, and structural similarities are analyzed and quantified. Finally, the energies of the HOMO and the LUMO are analyzed, and their energy difference is compared with the stability of the clusters.