CLUSTER MODELING OF METAL-OXIDES - HOW TO CUT OUT A CLUSTER

Three principles have been proposed for the cluster modeling of metal oxides, i.e. the neutrality principle, stoichiometry principle and coo rdination principle, A stoichiometric cluster model is recommended, fo r it possesses the correct atomic ratio of bulk solid and it automatic ally meets the requirement of neutrality. Particular attention has bee n focused on how to cut out a stoichiometric cluster which has as few dangling bonds as possible so as to fulfill the requirement of the coo rdination principle. A case study for the applications of these three principles to the modeling of ZnO solid has shown their efficiency in setting up a better cluster model of a given size. (C) 1998 Elsevier S cience B.V. All rights reserved.