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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 Au111 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 Au111. 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 2p3/2 core line, measured in situ ,w e also derived a value for the 2p-3d correlation energy of about 5 eV—in agreement with previous determination.

physical review b

Electronic structure of a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Mn</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:mi mathvariant="normal">S</mml:mi><mml:mo>=</mml:mo><mml:mn>4</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>single molecule magnet grafted on Au(111)

Electronic structure of aMn6(S=4)single molecule magnet grafted on Au(111)