Binding energy 2 Cluster structures 2 Crystal atomic structure 2 Density functional 2 Density functional theory 2 Dissociation energies 2 Electronic structure 2 Energy functions 2 Fragmentation channels 2 Highest occupied molecular orbitals 2 Lowest un-occupied molecular orbitals 2 Molecular modeling 2 Molecular orbitals 2 Oxide clusters 2 Polarizabilities 2 Semi-empirical 2 Stable structures 2 Structural motifs 2 Theoretical predictions 2