A modified dynamic lattice searching method for structural optimization of metal oxide clusters

Abstract 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, (M3+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.