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Report No.

Density functional theory study on the geometric and electronic structures of Fe$$_{2}$$O$$_{2}$$ and the reaction of Fe$$_{2}$$ + O$$_{2}$$

Nakazawa, Tetsuya

Density functional theory calculations are performed on all possible structures of Fe$$_{2}$$O$$_{2}$$ using the hybrid B3LYP functional and the B3LYP functional combined with the broken-symmetry (BS) approach to obtain the most stable isomers. Based on the obtained stable isomers, the reaction mechanism of Fe$$_{2}$$ + O$$_{2}$$ toward rhombic Fe$$_{2}$$($$mu$$-O)$$_{2}$$ is considered. The BS-singlet state of the rhombic Fe$$_{2}$$($$mu$$-O)$$_{2}$$ 2.1 is found to be the ground state of all Fe$$_{2}$$O$$_{2}$$ isomers. The $$^{9}$$A" state of the open-cycle ($$eta^{1}$$-O) Fe$$_{2}$$($$mu$$-O) 2.11 and $$^{3}$$A state of the near-linear OFeOFe 1.4 are found to have the second and third lowest energy states. The lowest-lying energy states of the bare Fe$$_{2}$$O$$_{2}$$ clusters do not favor three-dimensional structures, but favor the linear and planar structures. The singlet and nonet energy surfaces calculated for the reaction of Fe$$_{2}$$ + O$$_{2}$$ toward rhombic Fe$$_{2}$$($$mu$$-O)$$_{2}$$ suggest that the reaction adiabatically proceeds with spin inversion from the nonet to singlet state.



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Category:Materials Science, Multidisciplinary



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