Structural and Electronic Properties of Gold Clusters

TL;DR

This paper investigates the structural and electronic properties of gold clusters using various computational methods to compare their effects on geometry and energetics, providing insights into size-dependent behaviors.

Contribution

It introduces a comprehensive comparison of multiple computational approaches to study gold clusters, highlighting effects of geometric packing and electronic structure.

Findings

Different computational methods yield consistent structural trends.

Electronic effects significantly influence cluster stability.

Descriptors effectively differentiate structural and electronic influences.

Abstract

We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional calculations ($N\le 40$) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.