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利用密度泛函理论在广义梯度近似(GGA)和Perdew-Wang交换关联泛函条件下研究了小团簇ZrmOn(1≤m≤5,1≤n≤2m)的几何结构和稳定性.结果表明:所有团簇的最低能量结构可通过锆团簇的连续氧化获得,一般情况下O原子占据在Zr团簇的桥位.(ZrO2)3和(ZrO2)5团簇的基态结构符合配位数规则和成键规律.此外,讨论了氧化锆团簇的分解通道和分解能,值得指出的是在Zr原子数相同时ZrmO2m-1团簇(除了Zr4O7)存在最大的分解能.
The geometric structures and the stability of small clusters ZrmOn (1≤m≤5, 1≤n≤2m) were investigated by using density functional theory (GGA) and Perdew-Wang exchange-related functional theory : The lowest energy structure of all clusters can be obtained by the continuous oxidation of zirconium clusters, O atoms occupy the bridging sites of Zr clusters in general. The ground state structures of (ZrO2) 3 and (ZrO2) 5 clusters fit the coordination number Rules and bonding rules.In addition, the decomposition channels and decomposition energies of zirconium oxide clusters are discussed. It is worth pointing out that the maximum decomposition energy of ZrmO 2 m-1 clusters (except Zr 4 O 7) exists when the number of Zr atoms is the same.