saujs Sakarya University Journal of Science 2147-835X Sakarya University 10.16984/saufenbilder.685370 Metrology, Applied and Industrial Physics Metroloji,Uygulamalı ve Endüstriyel Fizik Alloying Effect on the Local Atomic Pressures of Nanoclusters https://orcid.org/0000-0001-8115-2169 Taran Songül DUZCE UNIVERSITY 06 01 2020 24 3 501 510 02 06 2020 03 23 2020 Copyright © 1997, Sakarya University Journal of Science 1997 Sakarya University Journal of Science

In this study, simulations were performed to investigate local atomic pressures of icosahedral nanoclusters with 55 atoms. Before analyzing the local atomic pressures, the best chemical ordering structures were obtained using Monte Carlo Basin-Hopping algorithm within Gupta potential. Binary and ternary alloying effect on the local atomic pressures of mono, binary and ternary nanoclusters formed by Cu, Ag and Pt atoms was investigated in detail. It was obtained that adding one atom of second alloying metal in pure nanoclusters and also third alloying metal in binary nanoalloys can change the local atomic pressure due to locating tendency in the icosahedral structure. Also, it was observed that adding a smaller atom at the central site of the icosahedral structure exhibits decreasing of core stress.

 nanocluster alloying simulation atomic pressure [1] F. Baletto and R. Ferrando, “Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects,” Rev. Mod. Phys., vol. 77, no. 1, pp. 371–423, 2005. [2] R. Ismail, “Theoretical studies of free and supported nanoalloy clusters,” 2013. [3] R. Johnson, Atomic and Molecular Clusters. 2014. [4] R. Ferrando, J. Jellinek, and R. L. Johnston, “Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles,” Chem. Rev., vol. 108, no. 3, pp. 845–910, 2008. [5] R. Ferrando, “Determining the equilibrium structures of nanoalloys by computational methods,” J. Nanoparticle Res., vol. 20, p. 179, 2018. [6] R. Ferrando, Structure and properties of nanoalloys. Elsevier, 2016. [7] T. P. Martin, “Shells of atoms,” Phys. Rep., vol. 273, pp. 199–241, 1996. [8] R. Ferrando, “Symmetry breaking and morphological instabilities in core-shell metallic nanoparticles,” J. Phys. Condens. Matter, vol. 27, p. 013003, 2015. [9] D. Bochicchio and R. Ferrando, “Morphological instability of core-shell metallic nanoparticles,” Phys. Rev. B - Condens. Matter Mater. Phys., vol. 87, no. 16, p. 165435, 2013. [10] T. X. Li, Y. L. Ji, S. W. Yu, and G. H. Wang, “Melting properties of noble metal clusters,” Solid State Commun., vol. 116, no. 10, pp. 547–550, 2000. [11] C. Mottet, G. Rossi, F. Baletto, and R. Ferrando, “Single impurity effect on the melting of nanoclusters,” Phys. Rev. Lett., vol. 95, no. 3, p. 035501, 2005. [12] D. Cheng and D. Cao, “Ternary alloying effect on the melting of metal clusters,” Eur. Phys. J. B, vol. 66, no. 1, pp. 17–23, 2008. [13] M. Zhang and R. Fournier, “Structure of 55-atom bimetallic clusters,” J. Mol. Struct. THEOCHEM, vol. 762, no. 1–3, pp. 49–56, 2006. [14] R. P. Gupta, “Lattice relaxation at a metal surface,” Phys. Rev. B, vol. 23, no. 12, p. 626, 1981. [15] V. Rosato, M. Guillope, and B. Legrand, “Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model,” Philos. Mag. A, vol. 59, no. 2, pp. 321–336, 1989. [16] S. Taran, A. K. Garip, and H. Arslan, “Theoretical study of the structures and chemical ordering of CoPd nanoalloys supported on MgO(001),” Int. J. Mod. Phys. C, vol. 27, no. 12, p. 1650146, 2016. [17] H. Arslan, A. K. Garip, and S. Taran, “A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys,” J. Nanoparticle Res., vol. 21, no. 6, p. 130, 2019. [18] H. Arslan, A. K. Garip, and R. L. Johnston, “Theoretical study of the structures and chemical ordering of cobalt–palladium nanoclusters,” Phys. Chem. Chem. Phys., vol. 17, no. 42, pp. 28311–28321, 2015. [19] S. Taran, “Composition effect on melting behaviors of Cu-Au-Pt trimetallic nanoalloys,” Comput. Theor. Chem., vol. 1166, p. 112576, 2019. [20] H. Akbarzadeh, M. Abbaspour, and E. Mehrjouei, “Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters,” J. Mol. Liq., vol. 249, pp. 412–419, 2018. [21] G. Rossi and R. Ferrando, “Combining shape-changing with exchange moves in the optimization of nanoalloys,” Comput. Theor. Chem., vol. 1107, pp. 66–73, 2017. [22] X. Wu, G. Wu, Y. Chen, and Y. Qiao, “Structural optimization of Cu - Ag - Au trimetallic clusters by adaptive immune optimization algorithm,” J. Phys. Chem. A, vol. 115, no. 46, pp. 13316–13323, 2011. [23] Z. Zhao, M. Li, D. Cheng, and J. Zhu, “Understanding the structural properties and thermal stabilities of Au-Pd-Pt trimetallic clusters,” Chem. Phys., vol. 441, pp. 152–158, 2014. [24] D. J. Borbón-González, A. Fortunelli, G. Barcaro, L. Sementa, R. L. Johnston, and A. Posada-Amarillas, “Global minimum Pt13M20 (M = Ag, Au, Cu, Pd) dodecahedral core-shell clusters,” J. Phys. Chem. A, vol. 117, no. 51, pp. 14261–14266, 2013. [25] D. Cheng, X. Liu, D. Cao, W. Wang, and S. Huang, “Surface segregation of Ag-Cu-Au trimetallic clusters,” Nanotechnology, vol. 18, no. 47, p. 475702, 2007. [26] D. J. Wales and J. P. K. Doye, “Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms,” J. Phys. Chem. A, vol. 101, no. 28, pp. 5111–5116, 1997. [27] R. Ferrando, “Stress-driven structural transitions in bimetallic nanoparticles,” Front. Nanosci., vol. 12, pp. 189–204, 2018.