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Chin. Phys. B, 2017, Vol. 26(6): 063601    DOI: 10.1088/1674-1056/26/6/063601

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

Gui-Fang Shao(邵桂芳), Meng Zhu(朱梦), Ya-Li Shangguan(上官亚力), Wen-Ran Li(李文然), Can Zhang(张灿), Wei-Wei Wang(王玮玮), Ling Li(李玲)
Department of Automation, Xiamen University, Xiamen 361005, China
Abstract  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 PdcoreAushell structure.
Keywords:  bimetallic nanoparticles      stable structures      particle swarm optimization (PSO)      simulated annealing  
Received:  26 December 2016      Revised:  02 March 2017      Published:  05 June 2017
PACS:  36.40.-c (Atomic and molecular clusters)  
  52.65.Pp (Monte Carlo methods)  
  61.46.Df (Structure of nanocrystals and nanoparticles ("colloidal" quantum dots but not gate-isolated embedded quantum dots))  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11474234 and 61403318) and the Fundamental Research Funds for the Central Universities of China (Grant No. 20720160085).
Corresponding Authors:  Gui-Fang Shao     E-mail:

Cite this article: 

Gui-Fang Shao(邵桂芳), Meng Zhu(朱梦), Ya-Li Shangguan(上官亚力), Wen-Ran Li(李文然), Can Zhang(张灿), Wei-Wei Wang(王玮玮), Ling Li(李玲) Structural optimization of Au-Pd bimetallic nanoparticles with improved particle swarm optimization method 2017 Chin. Phys. B 26 063601

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