Surface-reconstructed Icosahedral Structures for Lead Clusters

TL;DR

This paper introduces a new family of icosahedral lead cluster structures with reconstructed outer layers, identifying two low-energy configurations stabilized by a many-body potential, effective for clusters with 900 to 15000 atoms.

Contribution

It presents a novel family of icosahedral structures for lead clusters, including anti-Mackay types, with the lowest energies identified using a many-body glue potential.

Findings

Two low-energy icosahedral structures identified for large lead clusters.

Reconstructed outer layers contribute to structural stability.

Structures are stabilized by features of the many-body glue potential.

Abstract

We describe a new family of icosahedral structures for lead clusters. In general, structures in this family contain a Mackay icosahedral core with a reconstructed two-shell outer-layer. This family includes the anti-Mackay icosahedra, which have have a Mackay icosahedral core but with most of the surface atoms in hexagonal close-packed positions. Using a many-body glue potential for lead, we identify two icosahedral structures in this family which have the lowest energies of any known structure in the size range from 900 to 15000 lead atoms. We show that these structures are stabilized by a feature of the many-body glue part of the interatomic potential.