COORDINATION-NUMBER PRINCIPLE FOR CLUSTER MODELING OF METAL-OXIDES - AB-INITIO CLUSTER MODELING OF CO CHEMISORPTION ON ZNO

Coordination number principle for the cluster modeling of metal oxides has been proposed and investigated with a case study on the ZnO solid . According to this principle, one is recommended to choose a cluster model with as less dangling bonds as possible to model a metal oxide s olid. A series of (ZnO)(n)(n=3,4,5,6,10,13) bare clusters have been ch osen, by following the coordination number principle, to model the sur face sites on ZnO (0001) and (10 (1) over bar 0) surfaces. HF calculat ions for CO adsorption on these bare cluster models give reasonable pr edictions for the CO/ZnO chemisorption system. It can also be found th at consideration of electrons correlation will further improve the rel iability of the above cluster modeling.