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|Title:||Interaction of manganese with single-wall B2 O nanotubes: An ab initio study||Authors:||Peng, G.
|Issue Date:||2006||Citation:||Peng, G., Feng, Y.P., Huan, A.C.H. (2006). Interaction of manganese with single-wall B2 O nanotubes: An ab initio study. Physical Review B - Condensed Matter and Materials Physics 73 (15) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.73.155429||Abstract:||Interaction of a manganese atom with a graphitic B2 O sheet and a (3,0) single-wall B2 O nanotube was investigated using first-principles spin-polarized density functional calculations. The stable geometries, electronic and magnetic properties of the Mn-doped planar and tubular systems were analyzed. It was found that the most stable adsorption site is above the hole site for the B2 O sheet. For the (3,0) B2 O nanotube, when the Mn atom is adsorbed outside the tube, the most energetically favorable site is the center of the hexagon with an axial symmetry, followed by the bridge site above the axial B-B bond. The magnetic moment of the Mn-doped nanotube is similar to that of the free Mn atom. The atop oxygen site, however, is the most stable site if the Mn atom is inside the tube. In this case, the Mn atom is seven-coordinated and the nanotube is significantly distorted, leading to a larger binding energy and a smaller magnetic moment of ∼1 μB. © 2006 The American Physical Society.||Source Title:||Physical Review B - Condensed Matter and Materials Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/96950||ISSN:||10980121||DOI:||10.1103/PhysRevB.73.155429|
|Appears in Collections:||Staff Publications|
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