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• W1966698516 endingPage "125102" @default.
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• W1966698516 abstract "The geometries, stability, electronic properties and magnetism of ScnO clusters up to n = 12 are systematically studied using density-functional theory. For the lowest energy structures of ScnO clusters, the equilibrium site of the O atom is located in the centre of the cluster and surrounded by the Sc atoms except for n = 2, 3 and 5. The calculated results show that clusters with n = 2, 6, 9 and 12 are more stable than their respective neighbours. In addition, the ionization potential (IP), the electron affinity (EA) and the HOMO–LUMO gaps are calculated and discussed. The total magnetic moments of ScnO clusters are larger than YnO except for n = 3 and 5, and also larger than the pure Scn at n = 4 and 7–12, indicating that the O atom can dramatically modify the magnetic properties of Scn, consistent with the observation of enhanced magnetic moments in the ScnO clusters. The lowest energy structure of the Sc12O cluster is a perfect icosahedron with the largest magnetic moment, 10 μB, in the investigated clusters. In addition, we find that the total magnetic moment is not quenched in small ScnO (n = 2–12) clusters. The possible reasons for the high magnetic moments of the clusters are also discussed." @default.
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• W1966698516 date "2009-05-26" @default.
• W1966698516 modified "2023-10-02" @default.
• W1966698516 title "Density-functional study of structural and electronic properties in O-doped scandium clusters: observation of enhanced magnetic moments" @default.
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• W1966698516 doi "https://doi.org/10.1088/0953-4075/42/12/125102" @default.
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