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
Received: 26 June 1998 / Accepted: 17 September 1998 / Published online: 23 February 1999