Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters |
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Authors: | Peng Wang Ming-xia Yang Sheng-li Zhang Shi-ping Huang Hui-ping Tian |
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Affiliation: | 1.Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China2.Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China |
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Abstract: | We study the geometries, stabilities, electronic and magnetic properties of (MgO)n (n=2-10) clusters doped with a single Mn atom using the density functional theory with the gener-alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On (n=2-10) structures. The stability analysis clearly represents that the aver-age binding energies of the doped clusters are larger than those of the corresponding pure (MgO)n clusters. Maximum peaks of the second order energy differences are observed for MnMgn-1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00 μB. Their magnetic be-havior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn-1On clusters. |
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Keywords: | Density functional theory MnMgn-1On cluster Electronic property Magnetic property |
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