Unique magnetic signature of transition metal atoms supported on benzene

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Abstract

The magnetic moments of neutral Sc, V, and Ti atoms supported on a benzene molecule are found to be substantially enhanced over their free-atom value while those of neutral Mn, Fe, and Co atoms experience a similar reduction. The magnetic moment of the neutral Cr atom, the highest (6μB) in the 3d-transition metal series, remains unchanged and that of neutral Ni is completely quenched. These results, based on density functional theory and the generalized gradient approximation, are shown to be a simple consequence of the Pauli exclusion principle. Similar calculations on positively and negatively charged 3d-metal–benzene complexes are carried out.

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Acknowledgements

This work was supported (B.K.R. and P.J.) in part by a grant (DE-FG02-96ER45579) from the Department of Energy. R.P. acknowledges support from Molecular Simulations.

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