Charge-consistency modelling of CONiO(100) chemisorption system

The bonding of CO to the NiO(100) surface has been investigated by means of the DV-Xα method. Emphasis is put on how to get a realistic description of the NiO bulk as well as the bonding mechanism in chemisorption. The calculation results demonstrate that it is very important to maintain the charge consistency so as to reproduce the experimental results of bulk NiO with an embedded cluster model. When compared with the bonding mechanism of CO in a surface electric field, the embedded cluster calculations with BSSE correction show that the interaction between CO and NiO(100) is mainly electrostatic.