Classification of VxOyq Clusters by △=2y+q-5x
- Received Date: 2011-08-29
- Vanadium oxide cluster, Ground state structure, Density functional calcula-tion, Oxidation index, Bonding character
Abstract: Vanadium oxide clusters VxOyq (x≤8, q=0,±1) are classified according to the oxidation index (△=2y+q-5x) of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc-tures for V2O6 and V3O6+ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.
|Citation:||Yan-ping Ma, Yan-xia Zhao, Zi-yu Li, Xun-lei Ding, Sheng-gui He. Classification of VxOyq Clusters by △=2y+q-5x[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 586-596. doi: 10.1088/1674-0068/24/05/586-596|