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
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.
Related
- Symmetry-Based Parameter Efficient Low-Rank Fine-Tuning for High-Throughput Calculation of Lattice Thermal Conductivity
- Omega-N: Interpretable Structural Node Descriptors and Their Applicability Domain
- Symmetry-Enforced Dirac Fermions and Structural Metastability in Pentagonal Monolayers of Transition-Metal Ditellurides
- IRIS: an agentic eye on symmetry-derived paths and energy landscapes of structural phase transitions
- Synthesis and structural validation of close-to-stoichiometric NiTe2 single crystals
BibTeX
@misc{makarevych2026calculation,
title = {{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}},
author = {Roman Makarevych and Igor Dmytruk and Yevhen Hrabovskyi and Iryna Pundyk and Nataliia Bashmakova and Nataliya Berezovska},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.08380},
eprint = {2610.08380},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.08380},
}
RIS
TY - UNPB
TI - 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
AU - Roman Makarevych
AU - Igor Dmytruk
AU - Yevhen Hrabovskyi
AU - Iryna Pundyk
AU - Nataliia Bashmakova
AU - Nataliya Berezovska
PY - 2026
DA - 2026/10/06
PB - arXiv
DO - 10.48550/arxiv.2610.08380
UR - https://arxiv.org/abs/2610.08380
AB - 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.
ER -