Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. Founded at 2009

Metallic nanostars as a new object for atomistic simulation

D.N. Sokolov, V.S. Myasnichenko, O.V. Polev, K.G. Savina, M.G. Gostintsev, N.Yu.. Sdobnyakov

Tver State University

DOI: 10.26456/pcascnn/2025.17.485

Original article

Abstract: The thermal stability of gold nanostars with two types of initial morphology: a great dodecicosacron and a great inverted snub icosidodecahedron was studied. The initial nanostar configurations were obtained using the Atomsk program, followed by structural relaxation. Thermally induced stress was simulated using the Monte Carlo method (Metropolis scheme). Interatomic interactions were described by the tight-binding potential. Critical destabilization temperatures, which increase with increasing size for both types of the initial morphology, were determined. Patterns of structural segregation during thermally induced stress up to the melting temperature were also established. Despite the dominance of the local FCC structure in the central part of the nanostars, the nature of the distribution of local HCP structure differs for the considered types of the initial morphology up to the melting temperature. Thermal degradation was shown to begin with «multiple rays» of nanostars, where the local atomic density is lower than the surface average one. The results allow us to predict the stability of anisotropic nanoparticles for photothermal applications.

Keywords: Monte Carlo method, tight-binding potential, gold nanostars, thermal stability, local density, crystalline phases, plasmonic nanostructures

  • Denis N. Sokolov – Ph. D., Researcher, General Physics Department, Tver State University
  • Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University
  • Oleg V. Polev – 2nd year graduate student, General Physics Department, Tver State University
  • Kseniya G. Savina – 3rd year postgraduate student, General Physics Department, Tver State University
  • Michael G. Gostintsev – 4th year student, General Physics Department, Tver State University
  • Nickolay Yu.. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University

For citation:

Sokolov D.N., Myasnichenko V.S., Polev O.V., Savina K.G., Gostintsev M.G., Sdobnyakov N.Yu.. Metallicheskie nanozvyozdy kak novyj obekt dlya atomisticheskogo modelirovaniya [Metallic nanostars as a new object for atomistic simulation], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 485-496. DOI: 10.26456/pcascnn/2025.17.485. ⎘

Full article (in Russian): download PDF file

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