Classification of VxOy^q Clusters by △=2y＋q-5x  

VxOy^q团簇按照△=2y＋q-5x值进行分类

作　　者：马艳平[1,2] 赵艳霞[1] 李子玉[1] 丁迅雷[1] 何圣贵[1] 

机构地区：[1]中国科学院化学研究所分子动态与稳态结构国家重点实验室、北京分子科学国家实验室,北京100190 [2]中国科学院化学研究所高分子物理与化学国家重点实验室,北京100190

出　　处：《Chinese Journal of Chemical Physics》2011年第5期586-596,I0004,共12页化学物理学报（英文）

基　　金：This work was supported by the Hundred Talents Fund of the Chinese Academy of Sciences and the National Natural Science Foundation of China （No.20803083 and No.20933008）.

摘　　要：Vanadium oxide clusters VxOy^q（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 V206 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.

关 键 词：Vanadium oxide cluster Ground state structure Density functional calculation Oxidation index Bonding character 

分 类 号：O[理学]