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arXiv · 2610.08380

Calculation of structural symmetry and applicability of small AkBlCm nanoclusters (A=Rb, Cs; B=Pb, Sn, Bi; C=Cl, Br, I) as building blocks for synthesis of larger-size nanoclusters

Roman Makarevych·Igor Dmytruk·Yevhen Hrabovskyi·Iryna Pundyk·Nataliia Bashmakova·Nataliya Berezovska
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Abstract

In this report we analyze charasteristics of structural symmetry of small AkBlCm nanoclusters (A - Rb, Cs; B - Pb, Sn, Bi; C - Cl, Br, I), binding energies, stability, and, ultimately, applicability as building blocks for construction of larger-size nanoclusters. Preliminary spatial modeling of ternary compound nanoclusters has been carried out on the basics of geometrical approach, namely interatomic distances taken as a sums of corresponding ionic radii. The geometry optimization and binding energies of the modeled structures have been determined through quantum-chemical calculations. Geometry optimization has been performed with Gaussian09 software package using Density Functional Theory (DFT) within the generalized gradient approximation of the Perdew-Burke-Ernzerhof (PBE) and hybrid approximation of the Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functionals. The Stuttgart/Dresden (SDD) and Los Alamos National Laboratory 2 Double Zeta (LANL2DZ) scalar-relativistic effective basic potentials were employed throughout the calculations. As a result of these calculations, a clear relationship between the atomic radii, their ratios within the nanoclusters and their stability has been obtained and analyzed.

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Roman Makarevych, Igor Dmytruk, Yevhen Hrabovskyi, Iryna Pundyk, Nataliia Bashmakova, Nataliya Berezovska. 2026-10-06. Calculation of structural symmetry and applicability of small AkBlCm nanoclusters (A=Rb, Cs; B=Pb, Sn, Bi; C=Cl, Br, I) as building blocks for synthesis of larger-size nanoclusters. https://arxiv.org/abs/2610.08380

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