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The bonding of CO to the NiO(100)surtace has been investigated by means of DV-Xa method Emphasis is on how to get a realistic description of the NiO bulk as well as the bonding mechanism in chemisorption.The calcuation 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.
The bonding of CO to the NiO (100) surtace has been investigated by means of DV-Xa method Emphasis is on how to get a realistic description of the NiO bulk as well as the bonding mechanism in chemisorption. The calcuation 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.