Density-functional study of the pure and palladium doped small copper and silver clusters

TL;DR

This study uses density functional theory to analyze how doping small copper and silver clusters with palladium affects their electronic, structural, magnetic, and vibrational properties, revealing stable isomers and the influence of Pd on cluster structure.

Contribution

It provides a comprehensive DFT analysis of pure and Pd-doped Cu and Ag clusters, including stability, electronic, magnetic, and vibrational properties, with GW corrections for accuracy.

Findings

Pd prefers high coordination sites in clusters

Doping affects structural and dimensional crossover

GW correction improves electron affinity and ionization potential estimates

Abstract

The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional computations. The stable isomers of these clusters are identified and their theoretical magic numbers are determined via the analysis of the second differ- ence of their minimized energy. We discuss that the doped Pd atoms generally prefer to sit in the high coordination sites of the pure clusters. It is argued that Pd doping influences the structural properties and the two dimensional to three dimensional structural cross over in the small Cu and Ag clusters. The many body based GW correction is applied for more accurate determination of the electron affinity and ionization potential of these systems. Magnetic and vibrational properties of the pure and doped clusters are presented and discussed.