Structural optimization of Ag-Pd clusters based on different potential parameterizations
Structural optimization of Ag-Pd clusters based on different potential parameterizations
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DOI：
10.1016/j.chemphys.2011.09.023
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发表时间：
2011-11-18
期刊：
影响因子：
2.3
通讯作者：
Chen, Youcun
中科院分区：
文献类型：
--
作者：
Wu, Xia;Wu, Yiping;Chen, Youcun
研究了Ag-Pd团簇的稳定结构。Gupta势被用来描述Ag-Pd团簇中原子间的相互作用。实验拟合参数和密度泛函理论（DFT）拟合参数用于确定最低能量结构。使用自适应免疫优化算法（AIOA）对AgmPdn（m + n = 15）和Ag 3 mPd 38（3 m）（m = 1-12）簇进行全局优化。研究了两种参数化下Ag-Pd团簇的生长规律，比较了两种参数化下团簇结构和过剩能量的差异。通过有序参数来显示原子在团簇中的分布，结果表明，对于这两个参数化的团簇银原子有强烈的倾向于在结构的表面偏析。但在两种势下，由于几何和对称性的差异，Ag和Pd原子在Ag-Pd团簇中的原子分布是不同的。(C)2011 Elsevier B. V.保留所有权利。
The putative stable structures of bimetallic Ag-Pd clusters are investigated. Gupta potential is applied to describe the interatomic interactions in Ag-Pd clusters. Experimental-fitted parameters and density-functional-theory (DFT)-fitted parameters are used to determine the lowest energy structures. Global optimization of AgmPdn (m + n = 15) and Ag3mPd38 (3m) (m = 1-12) clusters is performed using adaptive immune optimization algorithm (AIOA). The growth rules of Ag-Pd clusters for both sets of parameterizations are studied, and the differences of structures and excess energies are compared. With the order parameters adopted to show the atomic distribution in the clusters, it is shown that for both parameterized clusters silver atoms have strong tendencies towards segregating at the surface of the structures. However, for both potentials, the atomic distribution of Ag and Pd atoms in Ag-Pd clusters is different because of the geometrical and symmetrical difference. (C) 2011 Elsevier B.V. All rights reserved.