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Theoretical Chemistry Accounts

, Volume 102, Issue 1–6, pp 170–179 | Cite as

Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system

  • X. Xu
  • H. Nakatsuji
  • X. Lu
  • M. Ehara
  • Y. Cai
  • N. Q. Wang
  • Q. E. Zhang
Regular article

Abstract.

Three principles, namely, a neutrality principle, a stoichiometry principle, and a coordination principle are proposed as criteria for building up cluster models of metal oxides. Particular attention is focused on how to cut out a stoichiometric cluster which possesses the smallest boundary effect for a given cluster size. Several criteria for determining self-consistently the magnitudes of embedding point charges are discussed. The problem of how the methods of embedding affect the calculated electronic properties of the substrate cluster and the adsorption properties are investigated. It is that a better cutout cluster, which interacts less with its surroundings, would depend less on the embedding scheme, while a better description of the surroundings would improve the quality of the cutout cluster. A simple point charge model provides a stable model of the oxide surface as well as of adsorption on the surface.

Key words: Cluster model Ab initio Metal oxide MgO CO adsorption 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1999

Authors and Affiliations

  • X. Xu
    • 1
  • H. Nakatsuji
    • 2
  • X. Lu
    • 1
  • M. Ehara
    • 2
  • Y. Cai
    • 1
  • N. Q. Wang
    • 1
  • Q. E. Zhang
    • 1
  1. 1. State Key Laboratory for Physical Chemistry of Solid Surfaces, Institute for Physical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, ChinaCN
  2. 2. Department of Synthetic Chemistry and Biochemistry, Faculty of Engineering, Kyoto University, Kyoto 606-8501, JapanJP

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