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The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu)molecular magnets has been investigated using x-ray emission spectroscopy (XES)and x-ray photoelectron spectroscopy (XPS) as well as theoreticaldensity-functional-based methods. Both theory and experiments show that the topof the valence band is dominated by Me 3d bands, while a strong hybridizationbetween C 2p and N 2p states determines the valence band electronic structureaway from the top. The 2p contributions from non-equivalent nitrogen sites havebeen identified using resonant inelastic x-ray scattering spectroscopy with theexcitation energy tuned near the N 1s threshold. The binding energy of the Me3d bands and the hybridization between N 2p and Me 3d states both increase ingoing across the row from Me = Mn to Me = Cu. Localization of the Cu 3d statesalso leads to weak screening of Cu 2p and 3s states, which accounts for shiftsin the core 2p and 3s spectra of the transition metal atoms. Calculationsindicate that the ground-state magnetic ordering, which varies across theseries is largely dependent on the occupation of the metal 3d shell and thatstructural differences in the superexchange pathways for different compoundsplay a secondary role.Comment: 20 pages, 11 figures, 2 table

physical review. b, condensed matter and materials physics

Electronic structure of the transition-metal dicyanamides<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>M</mml:mi><mml:mo>[</mml:mo><mml:mi mathvariant="normal">N</mml:mi><mml:mo>(</mml:mo><mml:mi mathvariant="normal">CN</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mo>]</mml:mo></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:…

Electronic structure of the transition-metal dicyanamidesM[N(CN)2]2