Surface interactions of Au(I) cyclo-trimer with Au(111) and Al(111) surfaces: A computational study

► Cyclo-[Au(µ-Pz)]3 interaction with Au(111) and Al(111) surfaces is investigated. ► Optimized structures of all systems considered are obtained using DFT. ► Adsorption energies, charge redistribution, geometric & electronic properties are studied. ► Effect of monolayer on surface properties of Au vs. Al surfaces is elucidated. ► Importance of understanding interface properties to device better molecular electronics.