Davis Jack B A, Horswell Sarah L, Johnston Roy L
School of Chemistry, University of Birmingham , Edgbaston, B15 2TT, Birmingham, United Kingdom.
J Phys Chem A. 2014 Jan 9;118(1):208-14. doi: 10.1021/jp408519z. Epub 2013 Dec 24.
The global optimization of PdnIr(N-n) N = 8-10 clusters has been performed using the Birmingham Cluster Genetic Algorithm (BCGA). Structures were evaluated directly using density functional theory (DFT), which has allowed the identification of Ir and Ir-rich PdIr cubic global minima, displaying a strong tendency to segregate. The ability of the searches to find the putative global minimum has been assessed using a homotop search method, which shows a high degree of success. The role of spin in the system has been considered through a series of spin-restricted reoptimizations of BCGA-DFT minima. The preferred spin of the clusters is found to vary widely with composition, showing no overall trend in lowest-energy multiplicities.
使用伯明翰集群遗传算法（BCGA）对PdnIr(N - n)（N = 8 - 10）团簇进行了全局优化。结构直接采用密度泛函理论（DFT）进行评估，这使得能够识别出Ir以及富含Ir的PdIr立方全局最小值，显示出强烈的偏析倾向。使用同拓扑搜索方法评估了搜索找到假定全局最小值的能力，结果显示成功率很高。通过对BCGA - DFT最小值进行一系列自旋限制再优化，考虑了自旋在该系统中的作用。发现团簇的首选自旋随组成变化很大，在最低能量多重性方面没有整体趋势。
