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- W2022790953 abstract "We have investigated the structural and magnetic properties of the doped XM12 and charged M13 (X = Na, Mg, Al, Si, P; M = Sc, Y) clusters using the density-functional theory with spin-polarized generalized gradient approximation. It was found that doped atoms can induce significant change of the magnetic moments of Sc13 and Y13 clusters. The total magnetic moments of the NaM12, MgM12, AlM12, SiM12, and PM12 clusters are regular 5, 6 (12), 7, 8, and 9 μb, respectively (but 19 μb for Sc13 and Y13, 12 μb for Y, 18 μb for Sc, Sc, and Y). The doped atom substituting the surface atom of the plausible icosahedral configuration is viewed as the ground-state structure of the XM12 (X = Na, P; M = Sc, Y) and MgSc12 clusters. While for XM12 (X = Al, Si; M = Sc, Y) and MgY12 clusters, the doped atom occupying the central position of the icosahedral configuration is viewed as the ground-state structure. The doping and the charging both enhance the stability of the Sc13 and Y13 clusters. These findings should have an important impact on the design of the adjustable magnetic moments systems. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010" @default.
- W2022790953 created "2016-06-24" @default.
- W2022790953 creator A5021656770 @default.
- W2022790953 creator A5052892487 @default.
- W2022790953 date "2009-10-13" @default.
- W2022790953 modified "2023-10-12" @default.
- W2022790953 title "Adjusting magnetic moments of Sc<sub>13</sub> and Y<sub>13</sub> clusters by doping different X atom (X = Na, Mg, Al, Si, P)" @default.
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- W2022790953 doi "https://doi.org/10.1002/qua.22278" @default.
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