کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424309 | 1395819 | 2009 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Bulk and surface properties of spinel Co3O4 by density functional calculations Bulk and surface properties of spinel Co3O4 by density functional calculations](/preview/png/5424309.png)
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) â Co2+(t2g) of 2.2 eV, O(2p) â Co3+(eg) of 2.9 eV and Co3+(t2g) â 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.
Journal: Surface Science - Volume 603, Issue 4, 15 February 2009, Pages 653-658