Please use this identifier to cite or link to this item: https://doi.org/10.1088/0953-8984/22/17/175501
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dc.titleAdsorption of an Mn atom on a ZnO sheet and nanotube: A density functional theory study
dc.contributor.authorHe, A.L.
dc.contributor.authorWang, X.Q.
dc.contributor.authorWu, R.Q.
dc.contributor.authorLu, Y.H.
dc.contributor.authorFeng, Y.P.
dc.date.accessioned2014-10-16T09:15:12Z
dc.date.available2014-10-16T09:15:12Z
dc.date.issued2010
dc.identifier.citationHe, A.L., Wang, X.Q., Wu, R.Q., Lu, Y.H., Feng, Y.P. (2010). Adsorption of an Mn atom on a ZnO sheet and nanotube: A density functional theory study. Journal of Physics Condensed Matter 22 (17) : -. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-8984/22/17/175501
dc.identifier.issn09538984
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95734
dc.description.abstractFirst-principles calculations based on density functional theory were performed to study the stable geometries, electronic structure and magnetic properties of the adsorption of a single Mn atom on a graphitic ZnO sheet and a (9, 0) single-wall ZnO nanotube. For the graphitic ZnO sheet, the Mn atom prefers to reside above the center of a hexagon (H site), with a relatively large binding energy of 1.24eV. The H site is also the most stable site for adsorption of an Mn atom inside the ZnO nanotube, with a large binding energy of 1.47 eV. In both of these cases, the total magnetic moment is 5.0μB per Mn atom, which is the same as that of a free Mn atom. When the Mn atom is adsorbed outside the tube, the most energetically favorable site is the atop oxygen site. The magnetic moment is 3.19μB for this configuration. The smaller magnetic moment is mainly due to the strong p-d mixing of O and Mn orbitals. The different adsorption behaviors are related to the curvatures of the nanostructures. © 2010 IOP Publishing Ltd.
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1088/0953-8984/22/17/175501
dc.description.sourcetitleJournal of Physics Condensed Matter
dc.description.volume22
dc.description.issue17
dc.description.page-
dc.description.codenJCOME
dc.identifier.isiut000276547300011
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