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. – Tver: TSU, 2021. — I. 13. — P. 604-611. DOI: 10.26456/pcascnn/2021.13.604. (In Russian).
Full article (in Russian): download PDF file
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