Structural stability of Ag55 and Ag147 nanoclusters with a change in the initial morphology
D.A. Ryzhkova, S.L. Gafner, Yu.Ya. Gafner
N.F. Katanov Khakas State University
Abstract: This article provides a comparative analysis of thermally induced structural transitions in silver nanoclusters with a change in their initial morphology. The study was executed by the molecular dynamics method using the modified TB-SMA (second moment approximation of tight-binding) tight binding potential. The number of atoms in nanoclusters corresponds to the icosahedral structure «magic» numbers. It is shown that for nanoclusters with the initial FCC configuration, the Ih modification is formed either at the stage of preliminary thermal relaxation or during further heating. For nanoclusters with an initial amorphous morphology, the nature of structural transitions undergoes significant changes. For example, the formed Ih modification is more stable at high temperatures and the melting point of nanoclusters shifts by more than 100 K. This effect is due to a smoother change in the specific potential energy of the nanocluster in comparison with the case when a stable Ih configuration is formed at low temperatures. The data obtained can be used in processes to create silver nanoclusters with the required internal structure.
Keywords: structure stability, nanoclusters, silver, computer simulation, structure, tight-binding
- Daria A. Ryzhkova – postgraduate student, Assistant, Department of Physics and Information Technology, N.F. Katanov Khakas State University
- Svetlana L. Gafner – Dr. Sc., Docent, Professor, Department of Physics and Information Technology, N.F. Katanov Khakas State University
- Yury Ya. Gafner – Dr. Sc., Docent, Chief of the Department of Physics and Information Technology, N.F. Katanov Khakas State University
Ryzhkova, D.A. Structural stability of Ag55 and Ag147 nanoclusters with a change in the initial morphology / D.A. Ryzhkova, S.L. Gafner, Yu.Ya. Gafner // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2021. — I. 13. — P. 604-611. DOI: 10.26456/pcascnn/2021.13.604. (In Russian).
Full article (in Russian): download PDF file
1. Kiss F.D., Miotto R., Ferraz A. Size effects on silver nanoparticles' properties, Nanotechnology, 2011, vol. 22, art. no. 275708, 9 p. DOI: 10.1088/0957-4484/22/27/275708.
2. Luo W., Hu W., Xiao S. Size effect on the thermodynamic properties of silver nanoparticles, The Journal of Physical Chemistry C, 2008, vol. 112, issue 7, pp. 2359-2369. DOI: 10.1021/jp0770155.
3. Syafiuddin A., Salmiati, Salim M.R. et al. Review of silver nanoparticles: research trends, global consumption, synthesis, properties, and future challenges, Journal of the Chinese Chemical Society, 2017, vol. 64, issue 7, pp. 732-756. DOI: 10.1002/jccs.201700067.
4. Beyene H.D., Werkneh A.A., Bezabh H.K., Ambaye T.G. Synthesis paradigm and applications of silver nanoparticles ( Ag NPs), a review, Sustainable Materials and Technologies, 2017, vol. 13, pp. 18-23. DOI: 10.1016/j.susmat.2017.08.001.
5. Zhang Z., Shen W., Xue J. et al. Recent advances in synthetic methods and applications of silver nanostructures, Nanoscale Research Letters, 2018, vol. 13, art. no. 54, 18 p. DOI: 10.1186/s11671-018-2450-4.
6. Kaatz F.H., Bultheel A. Magic mathematical relationships for nanoclusters, Nanoscale Research Letters, 2019, vol. 14, art. no. 150, 12 p. DOI: 10.1186/s11671-019-2939-5.
7. Gafner, Y., Gafner S., Bashkova D. On measuring the structure stability for small silver clusters to use them in plasmonics, Journal of Nanoparticle Research, 2019, vol. 21, art. no. 243, 15 p. DOI: 10.1007/s11051-019-4691-2.
8. Ryzhkova D.A., Gafner S.L., Gafner Yu.Ya. Issledovaniye termicheskoy stabil'nosti malykh nanoklasterov serebra s nachal'noy amorfnoy substrukturoy [Thermal stability of the small size silver clusters structure with initial amorphic morphology], Fundamental'nyye problemy sovremennogo materialovedeniya [Fundamental Problems and Modern Technologies of Material Science], 2021, vol. 18, no. 1, pp. 17-23. – DOI 10.25712/ASTU.1811-1416.2021.01.002. (In Russian).
9. Cleri F., Rosato V. Tight binding potentials for transition metals and alloys, Physical Review B, 1993, vol. 48, issue 1, pp. 22-33. DOI: 10.1103/PhysRevB.48.22.
10. Verlet L. Computer «experiments» on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules, Physical Review, 1967, vol. 159, issue 1, pp. 98-103. DOI: 10.1103/PhysRev.159.98.
11. Stukowski A. Visualization and analysis of atomistic simulation data with OVITO – the open visualization tool, Modelling and Simulation in Materials Science and Engineering, 2010, vol. 18, issue 1, pp. 015012-1-015012-7. DOI: 10.1088/0965-0393/18/1/015012.