Citation: ZHAO Gao-Feng, XIANG Bing, SHEN Xue-Feng, SUN Jian-Min, BAI Yan-Zhi, WANG Yuan-Xu. Structures and Stabilities of Small Zirconium Oxide Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(05): 1095-1102. doi: 10.3866/PKU.WHXB20110440 shu

Structures and Stabilities of Small Zirconium Oxide Clusters

1.
Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, Henan Province, P. R. China

Received Date: 21 December 2010
Available Online: 18 March 2011
Fund Project: 国家自然科学基金(10804027, 11011140321)资助项目 (10804027, 11011140321)

The geometric structures and stabilities of small Zr_mOn (1≤m≤5, 1≤n≤2m) clusters were studied using density functional theory (DFT) calculations with the Perdew-Wang exchange correlation functional and the generalized gradient approximation (GGA). The lowest energy structures of all these clusters were obtained by the sequential oxidation of the small “core” zirconium clusters. In general, the O atoms prefer the bridge sites along the Zr_m skeleton. The ground-state structures of the (ZrO₂)₃ and (ZrO₂)₅ clusters are consistent with coordination number rules and bonding regularity. The fragmentation channels and fragmentation energies of the small zirconium oxide clusters were discussed. We found that the Zr_mO_2m-1 clusters (not including Zr₄O₇) had the largest fragmentation energy among the clusters with the same number of zirconium atoms.
- Density functional theory,
- Zirconium oxide cluster,
- Fragmentation channel,
- Bonding regularity
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沈阳化工大学材料科学与工程学院沈阳 110142