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Classification of VxOyq Clusters by △=2y+q-5x
Yan-ping Ma1,2, Yan-xia Zhao1, Zi-yu Li1, Xun-lei Ding*1, Sheng-gui He*1
1.State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;2.State Key Laboratory for Polymer Physics and Chemistry, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
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.
Key words:  Vanadium oxide cluster, Ground state structure, Density functional calcula-tion, Oxidation index, Bonding character
FundProject:
VxOyq团簇按照△=2y+q-5x值进行分类
马艳平1,2, 赵艳霞1, 李子玉1, 丁迅雷*1, 何圣贵*1
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
摘要:
按照团簇的氧化指数,对钒氧化物团簇VxOyq (x≤8, q=0,±1)进行了分类(钒氧化物的氧化指数△=2y+q-5x). 密度泛函理论计算结果表明,氧化指数相同的团簇倾向于具有相似的成键方式、电子结构和反应活性. 根据这一规律,提出了V2O6和V3O6+新的可能的基态构型. 在钒氧化物体系上的成功应用,表明这种分类方法可以有效地
关键词:  钒氧化物,基态构型,密度泛函理论计算,氧化指数,成键性质
DOI:10.1088/1674-0068/24/05/586-596
分类号: