Coordination number principle for cluster modeling of metal oxides - Ab initio cluster modeling of CO chemisorption on ZnO
- 化学化工－已发表论文 
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 solid. A series of (ZnO)(n)(n=3,4,5,6,10,13) bare clusters have been chosen, by following the coordination number principle, to model the surface sites on ZnO (0001) and (10 (1) over bar 0) surfaces. HF calculations for CO adsorption on these bare cluster models give reasonable predictions for the CO/ZnO chemisorption system. It can also be found that consideration of electrons correlation will further improve the reliability of the above cluster modeling.