Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

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Electronic structure of V₁₅ magnetic molecules (K₆ [V₁₅ As₆ O₄₂ (H₂O)] · 8H₂O) has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels) and X-ray fluorescence spectra (vanadium Kβ₅ and L₂,₃, and oxygen Kα). Experiments confirm that vanadium ions are tetravalent in V₁₅, and their local atomic structure is close to that of CaV₃O₇. Comparison of experimental data with the results of electronic structure calculations show that the LSDA+U method provides a description of the electronic structure of V₁₅ which agrees well with experiments.