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Virginia Commonwealth University
GENERALIZED GRADIENT APPROXIMATION; TRANSITION-METAL CLUSTERS; DENSITY-FUNCTIONAL THEORY; IRON CLUSTERS; IONIZATION-POTENTIALS; NICKEL CLUSTERS; ENERGIES; MOLECULES; EXCHANGE; MOMENTS
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Origin Of The Anomalous Magnetic Behavior Of The Fe13+ Cluster, M. Wu, A. K. Kandalam, G. L. Gutsev, Puru Jena
Origin Of The Anomalous Magnetic Behavior Of The Fe13+ Cluster, M. Wu, A. K. Kandalam, G. L. Gutsev, Puru Jena
Physics Publications
By using density functional theory, we show that the exceptionally low value of the total magnetic moment of Fe13+ observed in an experiment [Phys. Rev. Lett. 108, 057201 (2012)] is not due to antiferromagnetic coupling between the spins of the core and surface atoms as hypothesized but is due to the symmetry-driven quenching of the local spin moments of all atoms with the largest quenching observed for the central atom. Our study of Fe12+, Fe13+, Fe14+, and their neutral parents reveals that the total magnetic moment of Fe13+ decreases by 9μB with respect to that of neutral Fe13, …