Abstract
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.
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