Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydride clusters

Abstract

A systematic study of the electronic structure and equil. geometries of Cun, Cun-​1H, Agn, and Agn-​1H; n = 2-​5 clusters is carried out using photoelectron spectroscopy (PES) expts. and d. functional theory based calcns. Our objective is to see if the substitution of a coinage metal atom by hydrogen would retain the electronic structure of the parent metal cluster since both systems are isoelectronic. For clusters with n ≥ 3, we find that the measured PES and vertical detachment energies (VDEs) (i.e. energies necessary to remove an electron from the anionic Mn-​ (M = Cu, Ag) clusters without changing their geometries) are close to those of Mn-​1H-​ clusters, suggesting that substitution of a metal atom with hydrogen does not perturb the electronic structure of the parent cluster anion significantly. Calcd. VDEs agree very well with expt. validating the theor. methods used as well as the geometries of the neutral and anionic clusters.