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On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional
Joint Authors
Añez, Rafael
Sierraalta, Aníbal
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-02-16
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Añez, Rafael& Sierraalta, Aníbal. 2016. 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،Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1107743
Modern Language Association (MLA)
Añez, Rafael& Sierraalta, Aníbal. 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 No. 2016 (2016), pp.1-8.
https://search.emarefa.net/detail/BIM-1107743
American Medical Association (AMA)
Añez, Rafael& Sierraalta, Aníbal. 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. 2016. Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1107743
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1107743