A Modified Dynamic Lattice Searching Method For Structural Optimization Of Metal Oxide Clusters

The stable structures of metal oxide clusters were obtained using a modified dynamic lattice searching (DLS) method with a classic rigid-ion model. Due to the important effect of the electrostatic charge force on the structure of metal oxide clusters, the clusters with various formal charges of metal (q), i.e., (M+2O)(n), (W3+2.67O4)(n), (M2+3O3)(n), (M+4O2)(n), (M2+5O5)(n) and (M+6O3)(n), were investigated. Results showed that (MO)(n), clusters preferred to form highly coordinated structures, and (M3O4)(n) clusters generally adopt cage-based structures. When q value was larger, the lowest energy clusters tended to form some compact structures with one or two dangling M=O bonds, even more. Finally, the relationship between the number of M=O bond and the q values were discussed.