Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (05): 1095-1102.doi: 10.3866/PKU.WHXB20110440

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structures and Stabilities of Small Zirconium Oxide Clusters

ZHAO Gao-Feng, XIANG Bing, SHEN Xue-Feng, SUN Jian-Min, BAI Yan-Zhi, WANG Yuan-Xu   

  1. Institute of Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, Henan Province, P. R. China
  • Received:2010-12-21 Revised:2011-03-04 Published:2011-04-28
  • Contact: ZHAO Gao-Feng E-mail:zgf@henu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10804027, 11011140321).

Abstract:

The geometric structures and stabilities of small ZrmOn (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 Zrm 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 ZrmO2m-1 clusters (not including Zr4O7) had the largest fragmentation energy among the clusters with the same number of zirconium atoms.

Key words: Density functional theory, Zirconium oxide cluster, Fragmentation channel, Bonding regularity

MSC2000: 

  • O641