DFT Investigations of the Structure and Properties of Cu(I) and Ag(I) Clusters


Jean-Yves Saillard

UMR 6226 Sciences Chimiques de Rennes, CNRS-Université de Rennes 1,

35042 Rennes cedex, France.



Copper(I) and Silver(I) are known for their ability to form, in association with various types of bridging and terminal ligands, polynuclear (cluster) species of various shapes and sizes where weak bonding interactions between the closed-shell metal centers is generally present. Associated with this weak interaction, is the presence of one or several unoccupied metallic orbitals of bonding character. These orbitals can be involved in two different phenomena; (i) photoluminescence, especially in the presence of p -donor ligands on the metals, (ii) encapsulation of various anions (including hydrides) inside the cluster cage. In this talk, we give an overview of what can be done with the help of DFT calculations to rationalize the structure and optical properties of Cu(I) and Ag(I) clusters stabilized by p -donor ligands.