Abstract
The structures, adsorption mechanisms and electronic attributes of the O2Fe3N clusters are calculated at Perdew, Burke and Ernzerhof (PBE) functional. The results show that two O atoms prefer to be located at the Fe–Fe bridge site of Fe–N molecule which form the ground-state O2Fe3N cluster, respectively. It means that O2 molecule is dissociated by Fe3N molecule. Compared to the isomer (3)–(6), it indicates that an O2 molecule is preferentially adsorbed on the top site of Fe atom which is close to N atom of the Fe3N molecule in the vertical direction. The adsorptions of Fe3N with O2 are the exothermic before endothermic reaction. All the O2Fe3N clusters possess higher kinetic activity. The average spin magnetic moments of the O2Fe3N clusters are as follows: isomer (6) [Formula: see text] isomer (1) [Formula: see text] isomer (3) [Formula: see text] isomer (5) [Formula: see text] ground-state [Formula: see text] isomer (2) [Formula: see text] isomer (4). Compared to the external charge transfer of the O2Fe3N clusters, the transfer of electrons between 4s and 3d, 4p orbitals in the same atom is significantly higher.
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