Melting of the Au20 gold cluster : does charge matter?

TL;DR

This study examines how charging affects the melting behavior of the Au20 gold cluster, revealing that charge significantly influences its heat capacity and melting temperature.

Contribution

It demonstrates that the charge state of Au20 gold clusters quantitatively impacts their thermal properties, specifically melting temperatures, using density functional based tight binding theory.

Findings

Neutral Au20 melts at 1102 K

Cationic Au20 melts at 866 K

Anionic Au20 melts at 826 K

Abstract

We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperatures, determined from heat capacity curves, are found to be 1102 K for neutral Au20 and only 866 and 826 K for Au{20} cations and anions respectively. The present work proves that a single charge quantitatively affects the thermal properties of the twentymer even for a global property such as melting.