The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters

TL;DR

This study investigates whether ionization changes the most stable structures of small and medium silicon and magnesium clusters, revealing that ground states often differ upon ionization, contrary to earlier beliefs.

Contribution

It provides a comprehensive re-evaluation using extensive sampling and a clear criterion, demonstrating that neutral and ionized cluster ground states are generally not identical.

Findings

Ground states of neutral and ionized clusters often differ.

Metastable configurations are close in energy to the ground state.

Previous studies may have overlooked these differences.

Abstract

We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the extensive sampling methods on a potential energy surface calculated by density functional theory, we show that the ground states are in general different. This behavior is to be expected whenever there are metastable configurations which are close in energy to the ground state, but it disagrees with previous studies.