Theoretical Study of Copper (II) Oxide Clusters and Their Interaction with CO

摘要

Copper (II) oxide clusters (CuO)_n with n = 1-4, 6 have been calculated by DFT method with the exchange-correlation functional B3LYP. The structural, energy and electronic properties have been studied. Much attention was given to the interaction between CO and active centers of the clusters. The most probable orientation of CO on the metal oxide surface has been determined and the stability of clusters has been evaluated.