A new family of hollow Au₆₀ cages: topological diversity and connectivity-driven stability.

Authors

Esther Elena Hernández-Vázquez, R H Aguilera-Del-Toro, José Manuel Nápoles-Duarte, Juan Martín Montejano-Carrizales, F Aguilera-Granja, Ignacio L Garzón, José Luis Rodríguez-López, Juan Pedro Palomares-Báez

Published in

Nanoscale. Jul 12, 2026. Epub Jul 12, 2026.

Abstract

Hollow gold nanoclusters are nanoscale systems in which relativistic effects, coordination, topology, and thermal fluctuations compete to determine structural stability. Here, we combine density functional theory, descriptor-based machine-learning-assisted analysis, and finite-temperature molecular dynamics to investigate Au₆₀ hollow cages. We generate 30 new neutral Au₆₀ hollow isomers from different topological seeds and analyze them together with the previously reported I-Au₆₀ cage. Their energetics are assessed at the PBE, PBE + SOC, and PBE + SOC + D3 levels. Low-symmetry cages with compact coordination environments are found to be significantly more stable than the fullerene-like I structure, which lies in the high-energy tail of the hollow landscape. Dispersion corrections further penalize under-connected or perforated motifs, several of which undergo partial closure toward more locally packed and less porous arrangements. Descriptor-based analysis shows that stability correlates primarily with network connectivity and local coordination, rather than with spherical character, global symmetry, frontier electronic gaps, or chirality. In particular, leave-one-out regression identifies the average coordination number as the dominant descriptor of relative stability. Finite-temperature simulations reveal a clear hierarchy of thermal robustness: highly connected cages remain metastable up to, and in some cases above, room temperature, whereas the I cage and strongly perforated motifs reconstruct early. These results show that connectivity and mechanical adaptability, rather than maximal symmetry, are the key ingredients for stabilizing hollow Au₆₀ cages.

PMID:
42437385
Bibliographic data and abstract were imported from PubMed on 12 Jul 2026.

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