Density Functional Theory study of the low-energy electronic structures and properties of small gold clusters : Zigzag gold nanoclusters

TL;DR

This study uses density functional theory to analyze the electronic structures and stability of small gold clusters, revealing a consistent zigzag pattern in metastable structures for clusters with 5 or more atoms.

Contribution

It provides the first comprehensive DFT analysis of low-energy isomers and electronic properties of gold clusters from 2 to 12 atoms, highlighting the zigzag arrangement.

Findings

Metastable zigzag structures found for all clusters with n >= 5.

Electronic properties vary systematically with cluster size.

Comparison with experimental data supports the theoretical results.

Abstract

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate geometries were performed for each cluster size, so as to determine a number of possible low-energy isomers for each size. Along with the lowest-energy structures, metastable structures were obtained for many cluster sizes. Interestingly, a metastable planar zigzag arrangement of Au atoms was obtained for every cluster size n > = 5. The stable electronic structure, binding energy, relative stability and HOMO-LUMO gap for the lowest-energy isomer were calculated for each cluster size. Variation of the electronic properties with size is investigated in this paper and compared with experimental results and other calculations.