Plane-wave Density Functional Theory Study of the Electronic and Structural Properties of Ionized and Neutral Small Gold Clusters

TL;DR

This study uses plane-wave density functional theory to analyze the electronic and structural properties of small neutral and ionized gold clusters, revealing size-dependent geometric preferences and electronic property variations.

Contribution

It provides new insights into the structural configurations and electronic characteristics of small gold clusters using plane-wave pseudopotential calculations.

Findings

Most clusters favor zigzag or triangular arrangements.

Electronic properties show even-odd size variation.

Ionization energy and affinity vary with cluster size.

Abstract

We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional arrangements of triangles. The HOMO-LUMO (highest occupied molecular orbital - lowest unoccupied molecular orbital) gap, the ionization energy, and the electronic affinity exhibit even-odd variation as a function of the cluster size.