Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation

doi:10.1088/1674-1056/ab7da9

中国物理B ›› 2020, Vol. 29 ›› Issue (4): 48701-048701.doi: 10.1088/1674-1056/ab7da9

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation

Hai-Hong Jia(贾海洪), De-Liang Bao(包德亮), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱)

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2020-02-10 修回日期:2020-02-29 出版日期:2020-04-05 发布日期:2020-04-05
通讯作者: Shi-Xuan Du E-mail:sxdu@iphy.ac.cn
基金资助:
Project supported by the National Key Research & Development Project of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61888102), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), and the Beijing Nova Program of China (Grant No. Z181100006218023).

Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation

Hai-Hong Jia(贾海洪)^1,2, De-Liang Bao(包德亮)^1,2, Yu-Yang Zhang(张余洋)^1,2, Shi-Xuan Du(杜世萱)^1,2

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China

Received:2020-02-10 Revised:2020-02-29 Online:2020-04-05 Published:2020-04-05
Contact: Shi-Xuan Du E-mail:sxdu@iphy.ac.cn
Supported by:
Project supported by the National Key Research & Development Project of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61888102), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), and the Beijing Nova Program of China (Grant No. Z181100006218023).

摘要/Abstract

摘要： Thermal stability of core-shell nanoparticles (CSNPs) is crucial to their fabrication processes, chemical and physical properties, and applications. Here we systematically investigate the structural and thermal stabilities of single Au@Ag CSNPs with different sizes and their arrays by means of all-atom molecular dynamics simulations. The formation energies of all Au@Ag CSNPs we reported are all negative, indicating that Au@Ag CSNPs are energetically favorable to be formed. For Au@Ag CSNPs with the same core size, their melting points increase with increasing shell thickness. If we keep the shell thickness unchanged, the melting points increase as the core sizes increase except for the CSNP with the smallest core size and a bilayer Ag shell. The melting points of Au@Ag CSNPs show a feature of non-monotonicity with increasing core size at a fixed NP size. Further simulations on the Au@Ag CSNP arrays with 923 atoms reveal that their melting points decrease dramatically compared with single Au@Ag CSNPs. We find that the premelting processes start from the surface region for both the single NPs and their arrays.

关键词: bimetallic nanoparticles, thermal stability, melting point

Abstract: Thermal stability of core-shell nanoparticles (CSNPs) is crucial to their fabrication processes, chemical and physical properties, and applications. Here we systematically investigate the structural and thermal stabilities of single Au@Ag CSNPs with different sizes and their arrays by means of all-atom molecular dynamics simulations. The formation energies of all Au@Ag CSNPs we reported are all negative, indicating that Au@Ag CSNPs are energetically favorable to be formed. For Au@Ag CSNPs with the same core size, their melting points increase with increasing shell thickness. If we keep the shell thickness unchanged, the melting points increase as the core sizes increase except for the CSNP with the smallest core size and a bilayer Ag shell. The melting points of Au@Ag CSNPs show a feature of non-monotonicity with increasing core size at a fixed NP size. Further simulations on the Au@Ag CSNP arrays with 923 atoms reveal that their melting points decrease dramatically compared with single Au@Ag CSNPs. We find that the premelting processes start from the surface region for both the single NPs and their arrays.

Key words: bimetallic nanoparticles, thermal stability, melting point

中图分类号: (Molecular dynamics simulation)

87.10.Tf

68.60.Dv (Thermal stability; thermal effects)

贾海洪, 包德亮, 张余洋, 杜世萱. Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation[J]. 中国物理B, 2020, 29(4): 48701-048701.

Hai-Hong Jia(贾海洪), De-Liang Bao(包德亮), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱). Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation[J]. Chin. Phys. B, 2020, 29(4): 48701-048701.

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Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation

Structural and thermal stabilities of Au@Ag core-shell nanoparticles and their arrays: A molecular dynamics simulation

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