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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| Format: | Article |
| Language: | English |
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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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| author | Rafael Añez Aníbal Sierraalta |
| author_facet | Rafael Añez Aníbal Sierraalta |
| author_sort | Rafael Añez |
| collection | DOAJ |
| description | 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 atoms are closer to that of the Mg atom. Sizes of the doping atom, bulk forces, and electronic effects play an important role in the structural changes observed in doped surfaces studied herein. From all the doped studies, Ni doped Ba(100) surface is shown to be a promising material for trapping molecules with partially occupied states. |
| format | Article |
| id | doaj-art-d4b312f5e1754a51881a7a42aaaa4a9f |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-d4b312f5e1754a51881a7a42aaaa4a9f2025-02-03T01:06:51ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/69182946918294On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density FunctionalRafael Añez0Aníbal Sierraalta1Laboratorio de Química Física y Catálisis Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Caracas 21827, VenezuelaLaboratorio de Química Física y Catálisis Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Caracas 21827, VenezuelaA 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 atoms are closer to that of the Mg atom. Sizes of the doping atom, bulk forces, and electronic effects play an important role in the structural changes observed in doped surfaces studied herein. From all the doped studies, Ni doped Ba(100) surface is shown to be a promising material for trapping molecules with partially occupied states.http://dx.doi.org/10.1155/2016/6918294 |
| spellingShingle | Rafael Añez Aníbal Sierraalta On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional Journal of Chemistry |
| title | On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional |
| title_full | On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional |
| title_fullStr | On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional |
| title_full_unstemmed | On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional |
| title_short | On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional |
| title_sort | on the electronic effect of v fe and ni on mgo 100 and bao 100 surface an explanation from a periodic density functional |
| url | http://dx.doi.org/10.1155/2016/6918294 |
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