Abstract
The configurations, electronic and spin of the FeN–HNCO clusters are calculated at PW91 basis set. The results indicate that a chain structure of H–N–N–Fe–C–O possesses the highest structural and kinetic stability. The FeN–HNCO cluster which possesses an Fe–N–C–N quadrangular ring displays the highest adsorption capacity between FeN and HNCO. The isomer (16) which possesses the chain configuration has higher kinetic activity. The [Formula: see text] orbitals of C and N atoms of the FeN–HNCO clusters gain electrons and the [Formula: see text] orbital of C and N atoms of the FeN–HNCO clusters loss electrons. The chain structure of the isomer (17) has the largest total spin (2.955 [Formula: see text]/atom) than the others.
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