Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters

Abstract

Evolution of three-dimensional configurations, electronic properties, and energies of attachment of donor and acceptor ligands to Au₁₂M (M = Hf, Ta, W, Re, and Os) intermetallic clusters were studied by quantum-chemical methods. The attachment of F to clusters Au₁₂Re and Au₁₂Os and the attachment of H to clusters Au₁₂Ta and Au₁₂Hf are found to give rise to more symmetric structures. The energies of attachment of F to >18-electron Au₁₂M clusters and the energies of attachment of H to <18-electron clusters exceed the energies of attachment of the same atoms to 18-electron cluster Au₁₂W and to cluster Au₁₂.