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 $_{2}$ (-O) $_{2}$ is considered. The BS-singlet state of the rhombic Fe $_{2}$ (-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 $_{2}$ (-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 $_{2}$ (-O) $_{2}$ suggest that the reaction adiabatically proceeds with spin inversion from the nonet to singlet state.

Language	:	English
Journal	:	Computational Materials Science
Volume	:	146
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Pages	:	p.334 - 345
Publication Year/Month	:	2018/04
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Paper URL	:	https://doi.org/10.1016/j.commatsci.2017.11.027
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Keywords	:	no keyword
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Registration No. : AA20170501
JAEA Abstracts No. : 46000236
Paper Submission No. : 19854

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Density functional theory study on the geometric and electronic structures of FeO and the reaction of Fe + O

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