Bulk and surface properties of spinel Co3O4 by density functional calculations |
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Authors: | Xiang-Lan Xu Yi Li Jun-Qian Li |
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Institution: | a Department of Chemistry, Fuzhou University, Qi Shan Campus, 2 Xue Yuan Road, University Town, Fuzhou 350108, PR China b Department of Information Technology, Fujian Education College, Fuzhou 350001, PR China |
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Abstract: | DFT calculations are employed to bulk and surface properties of spinel oxide Co3O4. The bulk magnetic structure is calculated to be antiferromagnetic, with a Co2+ moment of 2.631 μB in the antiferromagnetic state. There are three predicted electron transitions O(2p) → Co2+(t2g) of 2.2 eV, O(2p) → Co3+(eg) of 2.9 eV and Co3+(t2g) → Co2+(t2g) of 3.3 eV, and the former two transitions are close to the corresponding experimental values 2.8 and 2.4 eV. The naturally occurring Co3O4 (1 1 0) and (1 1 1) surfaces were considered for surface calculations. For ideal Co3O4 (1 1 0) surfaces, the surface relaxations are not significant, while for ideal Co3O4 (1 1 1) surfaces the relaxation of Co2+ cations in the tetrahedral sites is drastic, which agrees with the experiment observation. The stability over different oxygen environments for possible ideal and defect surface terminations were explored. |
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Keywords: | Spinel oxide Co3O4 Bulk (1 1 0) Surface (1 1 1) Surface DFT |
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