Abstract
The electronic structure and magnetism of 13 atom clusters of ruthenium, rhodium and palladium having face centered cubic(fcc) geometry has been studied using a Gaussian orbital basis and the local spin density approximation. Calculations were done for the lattice spacings relevant to the bulk crystal lattice. Using the fixed moment states as input potentials, as many as 3 self-consistent states were obtained for these clusters. The 3 converged states of Rh13 cluster is found to have magnetic moments of 0.69 μB , 1.00 μB and 1.46 μB . Out of these states, 0.69 μB moment state is found to be the ground state. But the total energy difference between the 0.69 μB and 1.00 μB state is very small. The 1.46 μB moment state coincides with the state reported previously by other authors which was obtained using the discrete variational method. The experimentally observed moment was around 0.47 μB . Our calculated moment is closer to the experimentally observed moment than the previously reported moment, but is still a bit larger. Ru13 cluster is also found to have large moments, and 3 self-consistent states are also obtained for this cluster. The 3 magnetic moments of the Ru13 cluster are 0.46 μB , 0.62 μB and 1.08 μB . Out of these states, 0.62 μB moment state is found to be the ground state. For the Pd13 cluster, in addition to the nonmagnetic state previously reported, a state with magnetic moment of 0.46 μB is also found to exist indicating possible magnetism in cluster phase.
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Lee, K. Possible large magnetic moments in 4d transition metal clusters. Z Phys D - Atoms, Molecules and Clusters 40, 164–166 (1997). https://doi.org/10.1007/s004600050184
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DOI: https://doi.org/10.1007/s004600050184