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Strain-induced packing transition of Ih Cun@Ag55-n(n = 0, 1, 13, 43) clusters from atomic simulations

  • Received: 13 August 2020 Accepted: 02 September 2020 Published: 23 September 2020
  • Strain is of significance in packing transition, but the key structural information for metal nanoclusters is still limited. Atomic simulations using molecular dynamics (MD) were performed to explore the microscopic details of atomic packing transition in four icosahedral (Ih) Cun@Ag55-n clusters without or with different number of Cu core atoms. Analytical tools were used to demonstrate the packing transition including internal energy per atom, shape factor, pair distribution functions, and atomic stress as well as cross-sectional images. The simulation results showed the differences of strain distribution between the surface and interior regions of these clusters at elevated temperature, which affected the transition temperatures of these four clusters. The increasing temperature resulted in strong tensile strain in the surfaces and Cu/Ag interfaces, which decreased the packing transition from Ih configuration as well as the shape changes.

    Citation: Jinhan Liu, Lin Zhang. Strain-induced packing transition of Ih Cun@Ag55-n(n = 0, 1, 13, 43) clusters from atomic simulations[J]. Mathematical Biosciences and Engineering, 2020, 17(6): 6390-6400. doi: 10.3934/mbe.2020336

    Related Papers:

  • Strain is of significance in packing transition, but the key structural information for metal nanoclusters is still limited. Atomic simulations using molecular dynamics (MD) were performed to explore the microscopic details of atomic packing transition in four icosahedral (Ih) Cun@Ag55-n clusters without or with different number of Cu core atoms. Analytical tools were used to demonstrate the packing transition including internal energy per atom, shape factor, pair distribution functions, and atomic stress as well as cross-sectional images. The simulation results showed the differences of strain distribution between the surface and interior regions of these clusters at elevated temperature, which affected the transition temperatures of these four clusters. The increasing temperature resulted in strong tensile strain in the surfaces and Cu/Ag interfaces, which decreased the packing transition from Ih configuration as well as the shape changes.


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    [1] M. Oezaslan, F. Haschxe, P. Strasser, In situ observation of bimetallic alloy nanoparticle formation and growth using high temperature XRD, Chem. Mater., 23 (2011), 2159-2165. doi: 10.1021/cm103661q
    [2] F. Delogu, E. Arca, G. Mulas, Numerical investigation of the stability of Ag-Cu nanorods and nanowires, Phys. Rev. B, 78 (2008), 1-13.
    [3] R. Ferrando, J. Jellinek, R. L. Johnston, Nanoalloys: From theory to applications of alloy clusters and nanoparticles, Chem. Rev., 108 (2008), 845-910. doi: 10.1021/cr040090g
    [4] J. Sopousek, J, Pinkas, P. Broz, Ag-Cu colloid synthesis: Bimetallic nanoparticle characterisation and thermal treatment, J. Nanomater., 36 (2014), 1-13.
    [5] A. Aguado, J. M. López, Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch, J. Chem. Phys., 135 (2011), 1-11.
    [6] B. M. Muñ ozflores, B. I. Kharisov, V. M. Jiménezpérez, Recent advances in the synthesis and main applications of metallic nanoalloys, Ind. Eng. Chem. Res., 50 (2011), 7705-7721.
    [7] M. Faraday, Experimental Relations of Gold (and Other Metals) to Light, Royal Society, 1857.
    [8] B. M. Muñ ozflores, B. I. Kharisov, V. M. Jiménezpérez, Recent advances in the synthesis and main applications of metallic nanoalloys, Ind. Eng. Chem. Res., 50 (2011), 7705-7721.
    [9] H. J. Chen, Z. W. Li, Y. B. Zhao, Progress on the preparation of nanosized alloy materials, Prog. Chem., 16 (2004), 682-686.
    [10] R. Ferrando, J. Jellinek, R. L. Johnston, Nanoalloys: From theory to applications of alloy clusters and nanoparticles, Chem. Rev., 108 (2008), 845-910. doi: 10.1021/cr040090g
    [11] K. Laasonen, E. Panizon, D. Bochicchio, Competition between icosahedral motifs in AgCu, AgNi, and AgCo nanoalloys: A combined atomistic-DFT study, J. Phys. Chem. C, 117 (2013), 26405-26413.
    [12] F. Tournus, A. Tamion, N. Blanc, Chemical order in CoPt nanoclusters: Direct observation and magnetic signature, Phys. Rev. B, 77 (2008), 1-11.
    [13] C. Langlois, Z. W. Wang, D. Pearmain, HAADF-STEM imaging of CuAg core-shell nanoparticles, J. Phys. Confer. Ser., 241 (2010), 1-4.
    [14] S. Link, Z. L. Wang, M. A. El-Sayed, Alloy formation of gold-silver nanoparticles and the dependence on their absorption, J. Chem. Phys. B, 103 (1999), 3529-3533.
    [15] M. Gaudry, J. Lerme, E. Cottancin, M. Ellarin, Optical properties of (AuxAg1-x)n clusters embedded in alumina: Evolution with size and stoichiometry, Phys. Rev., 64 (2001), 1-7.
    [16] M. Tchaplyguine, T. Andersson, C. Zhang, Core-shell structure disclosed in self-assembled Cu-Ag nanoalloy particles, J. Chem. Phys., 138 (2013), 1-6.
    [17] J. T. Jankowiak, M. A. Barteau, Ethylene epoxidation over silver and copper-silver bimetallic catalysts: I. Kinetics and selectivity, J. Catal., 236 (2005), 366-378.
    [18] B. K. Hodnett, Heterogeneous Catalytic Oxidation, Wiley, 2000.
    [19] E. Panizon, R. Ferrando, Strain-induced restructuring of the surface in core@shell nanoalloys, Nanoscale, 8 (2016), 15911-15919.
    [20] D. Nelli, R. Ferrando, Core-shell vs multi-shell formation in nanoalloy evolution from disordered configurations, Nanoscale, 11 (2019), 13040-13050. doi: 10.1039/C9NR02963J
    [21] S. J. Kim, E. A. Stach, C. A. Handwerker, Fabrication of conductive interconnects by Ag migration in Cu-Ag core-shell nanoparticles, Appl. Phys. Lett., 96 (2010), 1-3.
    [22] G. H. Wang, Stable structure and magic numbers of atomic clusters, Prog. Phys., 20 (2000), 53-93.
    [23] H. R. Trebin, Quasicrystals: Structure and Physical Properties, Weinheim: Wiley-VCH, 2006.
    [24] L. Zhang, C. B.Zhang, Y. Qi, Local structure changes of 54-, 55-, 56-atom copper clusters on heating, Phys. Lett. A, 372 (2008), 2874-2880.
    [25] L. Zhang, S. N. Xu, C. B. Zhang, Modeling structural changes on cooling a molten Cu55 cluster by molecular dynamics, Acta. Metall. Sin., 44 (2008), 1161-1166.
    [26] W. Y. Li, F. Y. Chen, Effect of Cu-doped site and charge on the optical and magnetic properties of 55-atom Ag cluster: A density functional theory study, Comp. Mater. Sci., 81 (2014), 587-594. doi: 10.1016/j.commatsci.2013.09.022
    [27] P. L. Williams, Y. Mishin, J. C. Hamilton, An embedded-atom potential for the Cu-Ag system, Modelling. Simul. Mater. Sci. Eng., 14 (2006), 817-833. doi: 10.1088/0965-0393/14/5/002
    [28] C. Mottet, G. Rossi, F. Baletto, Single impurity effect on the melting of nanoclusters, Phys. Rev. Lett., 95 (2005), 0355011-0355014.
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