Electronic structure of magnetic molecules V-15: LSDA+U calculations, x-ray emissions, and photoelectron spectra

Abstract

The electronic structure of magnetic molecules of the type V-15 (isolated as a cluster compound K-6[V15As6O42(H2O)].8H(2)O) has been studied using local spin density approximation (LSDA)+U band structure calculations, and by measurements of x-ray photoelectron (valence band, core levels) and x-ray fluorescence spectra (vanadium Kbeta(5) and L-2,L-3, and oxygen Kalpha). Experiments confirm that vanadium ions are tetravalent in V-15, 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 V-15 which agrees well with experiments.