Electronic structure of a Mn-6 (S=4) single molecule magnet grafted on Au(111)

U. del Pennino, V. Corradini, R. Biagi, V. De Renzi, F. Moro, D. W. Boukhvalov, G. Panaccione, M. Hochstrasser, C. Carbone, C. J. Milios, E. K. Brechin

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Single molecule magnets (SMMs) form a new class of magnetic materials consisting of identical nanoscale particles that can show magnetization in the absence of a magnetic field. We have experimentally and theoretically investigated the low-spin (S=4) member of the Mn6 SMM family, properly functionalized with two 3-thiophenecarboxylate (3tpc) ligands in order to graft it on to a Au(111) surface. We report the theoretical density of states calculated within the local density approximation (LDA) scheme accounting for the on-site Coulomb repulsion (LDA+U) for U values ranging from 0 to 8 eV. On the experimental side, by exploiting resonant photoemission at the Mn 2p edge, we were able to single out the Mn 3d derived states in the valence band energy region for a submonolayer distribution of Mn6-3tpc deposited on Au(111). From the comparison between the experimentally derived 3d density of states and the theoretical one, we found that the best agreement occurs for a U value of 4 eV. From the binding energy of Mn 2p(3/2) core line, measured in situ, we also derived a value for the 2p-3d correlation energy of about 5 eV-in agreement with previous determination.

Original languageEnglish
Article number085419
Pages (from-to)-
Number of pages6
JournalPhysical Review B
Issue number8
Publication statusPublished - Feb 2008



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