The adsorption mechanism and electronic properties of FeO-HNCO clusters

摘要

The configurations, electronic and spin of the FeO-HNCO clusters are investigated at PW91 method. The calculated results show that the Fe-O-C-N four-member ring preferred to form the FeO-HNCO cluster and it has higher kinetic stability. The isomer which possesses an Fe-O-C triangle ring has higher kinetic activity. The hybridization of sp orbital of C and N atoms of the FeO-HNCO clusters is stronger. For the lowest-energy FeO-HNCO cluster, the Fe and O atoms have the opposite spin direction.