博文
JCP：La2O3n团簇的全局优化
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标题
Density-functional global optimization of (La2O3)n clusters
摘要
Structures of stoichiometric (La2O3)n (n = 1–6) clusters have been systematically studied by theoretical
calculations. Global minimum structures for these clusters are determined by genetic algorithm
based global optimizations at density functional level. The ground state structure for La6O9 was
found to be highly symmetric with point group Oh and the centered oxygen atom has the coordination
number as large as six, which is the same as the highest coordination number of oxygen atoms in
bulk La2O3. Analysis of the binding energies shows that La6O9 has a high stability among the studied
clusters. The energies of the highest occupied/lowest unoccupied molecular orbitals, vertical ionization
energy, and vertical electron affinity of each cluster are provided. Electronic structure of La6O9
is discussed by analysis of the frontier molecular orbitals and unpaired spin density distributions of
charged clusters.
主要结论
1. 编写了一个目前还比较粗糙的基于DFT和遗传算法的团簇构型全局优化程序。
2. 优化得到了(La2O3)n (n = 1–6) 团簇的最稳定构型。
3. 对La6O9和La6O8，得到了高对称性（Oh点群）高稳定性的基态结构。
按照JCP的版权要求，提供下面的AIP网址，就可以在这里提供全文下载了。
全文下载见附件。
另外，AIP的所有论文在12月份都可以免费下载，详情见 这里 。
全文下载见附件。JCP-2012-La2O3n.pdf
https://blog.sciencenet.cn/blog-482864-640042.html
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