Xe Adsorption on Noble Metal Clusters: A Density Functional Theory Investigation

[Image: see text] The adsorption mechanism of xenon on three noble metal clusters (M = Ag, Au, and Cu) has been investigated in the framework of density functional theory (DFT) within generalized gradient approximation (GGA-PBE). The ab initio calculations were performed with the quantum molecular dynamics (QMD) package ABINIT using the projector augmented (PAW) formalism. The spin–orbit coupling (SOC) and dispersion effects (Van der Waals DFT-D3) have been taken into account. According to these calculations, the M–Xe bonds are partly covalent and electrostatic and their contribution depends on the cluster size and nature. This study underlines the importance of using the SOC and the Van der Waals (VdW) effects. Based on these results, copper nanoparticles have the highest affinity for interaction with xenon compared with silver and gold.