Structural optimization of Au–Pd bimetallic nanoparticles with improved particle swarm optimization method

作     者：邵桂芳 朱梦 上官亚力 李文然 张灿 王玮玮 李玲 

作者机构：Department of Automation Xiamen University Xiamen 361005 China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2017年第26卷第6期

页      面：131-139页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11474234 and 61403318) the Fundamental Research Funds for the Central Universities of China(Grant No.20720160085) 

主　　题：bimetallic nanoparticles stable structures particle swarm optimization (PSO) simulated annealing 

摘      要：Due to the dependence of the chemical and physical properties of the bimetallic nanoparticles（NPs） on their structures,a fundamental understanding of their structural characteristics is crucial for their syntheses and wide applications. In this article, a systematical atomic-level investigation of Au–Pd bimetallic NPs is conducted by using the improved particle swarm optimization（IPSO） with quantum correction Sutton–Chen potentials（Q-SC） at different Au/Pd ratios and different sizes. In the IPSO, the simulated annealing is introduced into the classical particle swarm optimization（PSO） to improve the effectiveness and reliability. In addition, the influences of initial structure, particle size and composition on structural stability and structural features are also studied. The simulation results reveal that the initial structures have little effects on the stable structures, but influence the converging rate greatly, and the convergence rate of the mixing initial structure is clearly faster than those of the core-shell and phase structures. We find that the Au–Pd NPs prefer the structures with Au-rich in the outer layers while Pd-rich in the inner ones. Especially, when the Au/Pd ratio is 6：4, the structure of the nanoparticle（NP） presents a standardized Pd（core） Au（shell） structure.