Structural fuzziness of large gold clusters

TL;DR

This paper investigates the complex and variable structures of large gold clusters, revealing that their geometries are often dissimilar to ideal shapes and highly sensitive to atomic additions, with multiple low-energy configurations coexisting.

Contribution

It provides a detailed analysis of the structural fuzziness and energetic landscape of gold clusters up to 314 atoms, highlighting their structural variability and near-degenerate states.

Findings

Gold clusters exhibit complex geometries unlike perfect polyhedra.

Single-atom changes can drastically alter cluster structures.

Multiple low-energy configurations coexist at room temperature.

Abstract

The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra and octahedra that are encountered for some magic numbers. The structure changes in most cases completely by the addition of a single atom. Other low energy structures are so close in energy that their Boltzmann weight is not negligible at room temperature.