Classification of VxOyq Clusters by Δ = 2y+q−5x
作者： Yan-ping Ma , Yan-xia Zhao , Zi-yu Li , Xun-lei Ding , Sheng-gui He
DOI: 10.1088/1674-0068/24/05/586-596
关键词: Density functional calculation 、 Cluster (physics) 、 Computational chemistry 、 Cluster chemistry 、 Crystallography 、 Ground state 、 Vanadium oxide 、 Chemistry 、 Transition metal 、 Classification methods 、 Oxide
摘要: Vanadium oxide clusters VxOyq (x ≤ 8, q = 0, ±1) are classified according to the oxidation index (Δ=2y+q−5x) of each cluster. Density functional calculations indicate that with same tend have similar bonding characters, electronic structures, and reactivities. This general rule leads findings new possible ground state structures for V2O6 V3O6+ clusters. successful application classification method on vanadium proves this is very effective in studying properties early transition metal
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