纳米团簇
亚稳态
最大值和最小值
星团(航天器)
密度泛函理论
结合能
化学物理
能源景观
原子间势
能量(信号处理)
材料科学
计算化学
统计物理学
分子动力学
化学
物理
纳米技术
原子物理学
计算机科学
热力学
数学
量子力学
程序设计语言
数学分析
作者
Scott M. Woodley,Said Hamad,C. Richard A. Catlow
摘要
We have predicted the stable and low-energy metastable structures for (ZrO2)n clusters, where n = 1 to 12, employing Density Functional Theory (DFT) at the PBEsol0 level. A process of data mining and the application of an evolutionary algorithm to three different energy landscapes, as defined by interatomic potentials, for each cluster size, was used to generated the plausible structures for refinement using DFT at the PBEsol level. The structures for zirconia were found to be similar to that predicted for titania except that the order, with respect to the binding energies, of the configurations for the two compounds were different for the larger sized clusters. The energies of the local minima configurations and their respective HOMO and LUMO are discussed, as well as the insights gained from employing more than one set of interatomic potentials in the initial global optimisations.
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