On the thermal stability of icosahedral metallic nanoclusters: molecular dynamics simulations
I.V. Karakeyan, V.V. Puitov, I.V. Talyzin, S.A. Vasilyev, V.M. Samsonov
Tver State University
DOI: 10.26456/pcascnn/2025.17.411
Original article
Abstract: Using molecular dynamics modeling and the embedded atom method, the thermal stability of icosahedral magic nanoclusters of Ag, Au, Cu, Ni, Pd, and Pt face-centered cubic metals was studied, i.e. the stability of their characteristic structure, which relates to the preservation or destruction of their shell structure and symmetry associated with the presence of six symmetry axes of the fifth order, in particular, in the process of heating from 10 K to a temperature exceeding their melting point. It has been established that up to the beginning of melting, icosahedral nanoclusters with the number of atoms 13, 55, 147, 309, and 561 retain their characteristic symmetry, i.e. they do not transform into isomers of other types. This behavior during heating differs significantly from the behavior of cuboctohedral (face-centered cubic structure) nanoclusters, the melting of which is preceded by their transition to icosahedral isomers. At the same time, the behavior of the caloric curves, i.e., the temperature dependences of the potential part of the specific internal energy (cohesive energy) of icosahedral nanoclusters of different metals is markedly different. In particular, the melting of icosahedral Ag and Ni nanoclusters is accompanied by pronounced jumps in this dependence. Accordingly, this transition can be interpreted as a phase transition of the first order and the
corresponding temperature as the melting point. For Cu and Pd icosahedral nanoclusters, the corresponding jumps are less pronounced, and the melting of Au and Pt nanoclusters is not accompanied by jumps in the caloric curve.
Keywords: metal nanoclusters, isomers, thermal stability, melting, molecular dynamics, embedded atom method
- Igor V. Karakeyan – 1st year graduate student, General Physics Department, Tver State University
- Vladimir V. Puitov – Laboratory Assistant, Management of Scientific Research, Tver State University
- Igor V. Talyzin – Ph. D., Researcher, Management of Scientific Research, Tver State University
- Sergey A. Vasilyev – Ph. D., Docent, Department of Applied Physics, Tver State University
- Vladimir M. Samsonov – Dr. Sc., Full Professor, General Physics Department, Tver State University
For citation:
Karakeyan I.V., Puitov V.V., Talyzin I.V., Vasilyev S.A., Samsonov V.M. O termicheskoj stabilnosti ikosaedricheskikh metallicheskikh nanoklasterov: molekulyarno- dinamicheskoe modelirovanie [On the thermal stability of icosahedral metallic nanoclusters: molecular dynamics simulations], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 411-418. DOI: 10.26456/pcascnn/2025.17.411. ⎘
Full article (in Russian): download PDF file
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