We report here an extensive study of the ZnO nanoparticles (NPs) capped with different organic molecules by X-ray absorption spectroscopy (XAS) methods to proceed in the understanding of their unusual magnetism. We have performed a detailed ab initio calculation of the Zn K-edge XAS aimed at determining the influence of the different coordination induced by the capping. The results suggest that the observed differences of the XAS spectra are due to the formation of a well-defined interface between the oxide NPs and the capping molecules. The appearance of magnetism should be related to the modifications induced in the NPs by the surface bonds between Zn and the capping molecule.
Ab initio methods for L-edge x-ray absorption spectroscopy
