Search strategy for stable isomers of silicon clusters encapsulating certainfourth-period transition metals

Nadezda A. Borshch

doi:10.17308/kcmf.2026.28/13966

Authors

Nadezda A. Borshch Voronezh State University, 1, Universitetskaya pl., Voronezh 394018, Russian Federation

DOI:

https://doi.org/10.17308/kcmf.2026.28/13966

Keywords:

Atomic clusters, Silicon clusters, Density functional theory, Electronic spectrum

Abstract

Objectives: A modification of the Wade-Mingos rule is proposed to predict the stable isomers of silicon-metal clusters. According to this modification, stable isomers composed of n silicon atoms with 4n+4 and 4n+6 valence electrons are formed by removing one or two vertices, respectively, from the structures of stable isomers with 4n+2 valence electrons.

Computational method: To demonstrate the modified rule, the atomic structures and electronic spectra of MeSi15 – (Me = Sc, V) clusters calculated using four different DFT functionals are presented. The atomic structures of the most stable isomers are described. The influence of the choice of functional on the cluster geometry optimization results is investigated.

Conclusions: A comparison of the calculated electronic spectra of the stable isomers with the experimental photoelectron spectrum allowed for the determination of which isomers can be obtained experimentally

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Author Biography

Nadezda A. Borshch, Voronezh State University, 1, Universitetskaya pl., Voronezh 394018, Russian Federation

Cand. Sci. (Phys.-Math.), Associate Professor of the Department of Solid State Physics and Nanostructures, Voronezh State University (Voronezh, Russian Federation)

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