Wu Xia, Cai Wensheng, Shao Xueguang
Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
J Comput Chem. 2009 Oct;30(13):1992-2000. doi: 10.1002/jcc.21197.
A modified adaptive immune optimization algorithm (AIOA) is designed for optimization of Cu-Au and Ag-Au bimetallic clusters with Gupta potential. Compared with homoatom clusters, there are homotopic isomers in bimetallic cluster, so atom exchange operation is presented in the modified AIOA. The efficiency of the algorithm is tested by optimization of Cu(n)Au(38-n) (0 < or = n < or = 38). Results show that all the structures with the putative global minimal energies are successfully located. In the optimization of Ag(n)Au(55-n) (0 < or = n < or = 55) bimetallic clusters, all the structures with the reported minimal energies are obtained, and 36 structures with even lower potential energies are found. On the other hand, with the optimized structures of Cu(n)Au(55-n), it is shown that all 55-atom Cu-Au bimetallic clusters are Mackay icosahedra except for Au55, which is a face-centered cubic (fcc)-like structure; Cu55, Cu12Au43, and Cu1Au54 have two-shell Mackay icosahedral geometries with Ih point group symmetry.
设计了一种改进的自适应免疫优化算法（AIOA），用于利用古普塔势对铜金和银金双金属团簇进行优化。与同原子团簇相比，双金属团簇中存在同拓扑异构体，因此在改进的AIOA中引入了原子交换操作。通过对Cu(n)Au(38 - n)（0 ≤ n ≤ 38）进行优化来测试该算法的效率。结果表明，所有具有假定全局最小能量的结构都被成功定位。在对Ag(n)Au(55 - n)（0 ≤ n ≤ 55）双金属团簇的优化中，获得了所有具有报道的最小能量的结构，并且还发现了36个具有更低势能的结构。另一方面，对于Cu(n)Au(55 - n)的优化结构，结果表明除了呈面心立方（fcc）状结构的Au55外，所有55原子的铜金双金属团簇都是麦凯二十面体；Cu55、Cu12Au43和Cu1Au54具有具有Ih点群对称性的两壳层麦凯二十面体几何结构。
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