Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour

TL;DR

This study identifies the global minimum structures of sodium clusters up to 380 atoms, revealing that Mackay icosahedra dominate and explaining melting behaviors observed experimentally.

Contribution

The paper provides the first comprehensive analysis of sodium cluster structures up to 380 atoms, linking geometric configurations to melting properties.

Findings

Mackay icosahedra are predominant in sodium clusters.

Magic numbers align with experimental melting data.

Structures vary with different interatomic potentials.

Abstract

Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials. Structures based upon the Mackay icosahedra predominate for both potentials, and the magic numbers for the Murrell-Mottram model show excellent agreement with the sizes at which maxima in the latent heat and entropy change at melting have been found in experiment.