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

TL;DR

This study combines LSDA+U calculations with X-ray spectroscopy to analyze the electronic structure of V15 magnetic molecules, confirming vanadium valency and local structure, and demonstrating the method's accuracy.

Contribution

The paper applies LSDA+U calculations alongside experimental spectra to accurately describe the electronic structure of V15 molecules, validating the computational approach.

Findings

Vanadium ions are tetravalent in V15.

Local atomic structure resembles CaV3O7.

LSDA+U results agree well with experimental spectra.

Abstract

Electronic structure of V$_{15}$ magnetic molecules (K$_6$ [V$_{15}$ As$_6$ O$_{42}$ (H$_2$O)] \cdot 8H$_2$O)$ 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 K$\beta_5$ and L$_{2,3}$, and oxygen K$\alpha$). Experiments confirm that vanadium ions are tetravalent in V$_{15}$, and their local atomic structure is close to that of CaV$_3$O$_7$. 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.