The Ba 4d-f giant dipole resonance as a probe of the structure of endohedral Ba@Cn metallofullerenes

We calculate the X-ray adsorption near edge structure (XANES) modulating the Ba 4d-photoabsorption cross section, the giant dipole resonance, centered around 110 eV photon energy for several models of spherical and non-spherical Ba@Cn metallofullerene cage systems. In the cases considered, the XANES interference patterns provide clear structural ‘fingerprints’, distinguishing between center versus off-center Ba positions and spherical versus deformed Cn shells.