Generation of initial configurations of metal nanocluster isomers: algorithms and their approbation

V.V. Puitov, I.V. Talyzin, S.A. Vasilyev, V.M. Samsonov

Tver State University

DOI: 10.26456/pcascnn/2020.12.474

Original article

Abstract: Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers.

Keywords: nanoparticles, icosahedrons, decahedrons, cuboctahedrons, generation algorithms, gold nanoclusters, molecular dynamics, thermally induced structural transformations

• Vladimir V. Puitov – Laboratory assistant of Management of Scientific Research, Tver State University
• Igor V. Talyzin – Ph. D., Researcher of Management of Scientific Research, Tver State University
• Sergey A. Vasilyev – Junior Researcher of Management of Scientific Research, Tver State University
• Vladimir M. Samsonov – Dr. Sc., Full Professor, General Physics Department, Tver State University

Reference:

Puitov V.V., Talyzin I.V., Vasilyev S.A., Samsonov V.M. Razrabotka i aprobirovanie algoritmov generatsii nachalnykh konfiguratsij izomerov metallicheskikh nanoklasterov [Generation of initial configurations of metal nanocluster isomers: algorithms and their approbation], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2020, issue 12, pp. 474-485. DOI: 10.26456/pcascnn/2020.12.474. ⎘

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