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

doi:10.1088/1674-1056/26/6/063601

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 63601-063601.doi: 10.1088/1674-1056/26/6/063601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

收稿日期:2016-12-26 修回日期:2017-03-02 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Gui-Fang Shao E-mail:gfshao@xmu.edu.cn
基金资助:
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).

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

Received:2016-12-26 Revised:2017-03-02 Online:2017-06-05 Published:2017-06-05
Contact: Gui-Fang Shao E-mail:gfshao@xmu.edu.cn
Supported by:
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).

摘要/Abstract

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_coreAu_shell structure.

关键词: bimetallic nanoparticles, stable structures, particle swarm optimization (PSO), simulated annealing

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 Pd_coreAu_shell structure.

Key words: bimetallic nanoparticles, stable structures, particle swarm optimization (PSO), simulated annealing

中图分类号: (Atomic and molecular clusters)

36.40.-c

52.65.Pp (Monte Carlo methods) 61.46.Df (Structure of nanocrystals and nanoparticles ("colloidal" quantum dots but not gate-isolated embedded quantum dots))

邵桂芳, 朱梦, 上官亚力, 李文然, 张灿, 王玮玮, 李玲. Structural optimization of Au-Pd bimetallic nanoparticles with improved particle swarm optimization method[J]. 中国物理B, 2017, 26(6): 63601-063601.

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[J]. Chin. Phys. B, 2017, 26(6): 63601-063601.

参考文献 27

[1]	Ismail R andJohnston R L 2010 Phys. Chem. Chem. Phys. 12 8607
[2]	Shao G F, Tu N N, Liu T D, Xu L Y and Wen Y H 2015 Physica E 70 11
[3]	Huang R, Wen Y H, Shao G F, Zhu Z Z and Sun S G 2014 RSC Adv. 4 7528
[4]	Adams B D and Chen A 2011 Mater. Tody 14 282
[5]	Noh S and Jun H S 2016 RSC Adv. 6 84334
[6]	Wei X, Yang X F, Wang A Q, Li L, Liu X Y, Zhang T, Mou C Y and Li J 2012 J. Phys. Chem. C 116 6222
[7]	Wong M S, Alvarez P J J, Fang Y L, Akcin N, Nutt M O, Miller J T and Heck K N 2009 J. Chem. Technol. Biotechnol. 84 158
[8]	Shao M W, Wang H, Zhang M L, Ma D D D and Lee S T 2015 Appl. Phys. Lett. 64 243110
[9]	Shao G F, Zheng W X, Tu N N, Liu T D and Wen Y H 2015 Acta Phys. Sin. 64 013602 (in Chinese)
[10]	Wang D S and Li Y D 2011 Adv. Mater. 23 1044
[11]	Balerna A, Evangelisti C, Schiavi E, Vitulli G, Bertinetti L, Martra G and Mobilio S 2013 15$th International Conference on X-ray Absorption Fine Structure, Beijing, July 22-28, 2012, 430 012052
[12]	Ding Y, Fan F R, Tian Z Q and Wang Z L J 2010 J. Am. Chen. Soc. 132 12480
[13]	Marx S and Baiker A 2009 J. Phys. Chem. C 113 6191
[14]	Pretzer L A, Heck K N, Kim S S, Fang Y L, Zhao Z, Guo N, Wu T P, Miller J T and Wong M S 2016 Catalysis Today 264 31
[15]	Lu C L, Prasad K S, Wu H L, Ho J A and Huang M H 2010 J. Am. Chem. Soc. 132 14546
[16]	Bruma A, Ismail R, Paz-Borbon L O, Arslan H, Barcar G, Fortunelli A, Li Z Y and Johnston J L 2013 Nanoscale 5 646
[17]	Liu T D, Zheng J W, Shao G F, Fan T E and Wen Y H 2015 Chin. Phys. B 24 033601
[18]	Shao G F, Wang T N, Liu T D, Chen J R, Zheng J W and Wen Y H 2015 Comput. Phys. Commun. 186 11
[19]	Oh J S, Nam H S, Choi J H and Lee S C 2013 International Conference on Mathematical Modelling in Physical Sciences, Budapest, September 3-7, 2012, 410 012084
[20]	Johnston R L 2003 RSC Adv. 22 4193
[21]	Chen Z H, Jiang X W, Li J B and Li S S 2013 J. Chem. Phys. 138 214303
[22]	Deng L, Deng H Q, Xiao S F, Tang J F and Hu W Y 2013 RSC Adv. 162 293
[23]	Lu X Z, Shao G F, Xu L Y, Liu T D and Wen Y H 2016 Chin. Phys. B 25 053601
[24]	Liu T D, Chen J R, Hong W P, Shao G F, Wang T N, Zheng J W and Wen Y H 2013 Acta Phys. Sin. 62 193601 (in Chinese)
[25]	Tang J 2010 Computer Technology and Development 20 213 (in Chinese)
[26]	Tanweer M R, Sure S and Sundararajan N 2015 Information Sciences 294 182
[27]	Wang Z G, Huang R and Wen Y H 2012 Acta Phys. Sin. 61 166102 (in Chinese)

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

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

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