Abstract
In this paper, a first-principles study on the stability, electronic and magnetic properties of MRh12 (M = Rh, Fe, Co and Ni) clusters is performed. By optimizing the geometrical structure, we find that MRh12 clusters change from a perfect icosahedron to a distorted structure and have an obvious bond length contraction as compared with the corresponding bulk phase; FeRh12, CoRh12, and NiRh12 clusters are more energetically stable than the RhRh12 cluster. The effect of the impurity M on the density of states, valence band width, HOMO and LUMO for MRh12 clusters is not significant, but when the central Rh atom is substituted with M, the magnetic moment of MRh12 reduces dramatically. The Mulliken population analysis indicates that there are more charge transfers from other orbitals to Rh4d and M3d orbitals, and the spd hybrid effect in d orbitals of MRh12 clusters is stronger than that in the RhRh12 cluster. this situation means that the unpaired d electrons have more chance to be paired, and the magnetic moments of MRh12 clusters can be reduced reasonably.
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Original Russian Text Copyright © 2011 by X. Kuang, X. Wang, and G. Liu
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 52, No. 4, pp. 696–703, July–August, 2011.
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Kuang, X., Wang, X. & Liu, G. First-principles study on MRh12 (M = Rh, Fe, Co, AND Ni) clusters. J Struct Chem 52, 675–682 (2011). https://doi.org/10.1134/S0022476611040056
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DOI: https://doi.org/10.1134/S0022476611040056