On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional
A periodic density functional study of the V, Fe, and Ni sublayer doped MgO(100) and BaO(100) surfaces was carried out using a periodic approach in the context of the GGA approximation. Results suggest that doping atoms accommodate better in the MgO than in BaO because covalent radii of the doping a...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2016-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/6918294 |
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