Structural optimization of Ag-Pd clusters based on different potential parameterizations

作     者：Wu, Xia Wu, Yiping Kai, Xiaoming Wu, Genhua Chen, Youcun 

作者机构：Anqing Normal Univ Sch Chem & Chem Engn Anhui Prov Lab Optoelect & Magnetism Funct Mat Anqing 246011 Peoples R China 

出 版 物：《CHEMICAL PHYSICS》 (化学物理学)

年 卷 期：2011年第390卷第1期

页      面：36-41页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：National Natural Science Foundation of China (NNSFC) [20901004, 21171008] Anqing Normal University Nankai University 

主　　题：Ag-Pd clusters Structural optimization Immune optimization algorithm Gupta potential 

摘      要：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.