The Ba 4d-f giant dipole resonance as a probe of the structure of endohedral Ba@C_n metallofullerenes
Jarek Luberek, Goran Wendin (Department of Applied Physics,, Chalmers University of Technology)
TL;DR
This study uses the Ba 4d-f giant dipole resonance in XANES spectra to identify structural features of Ba@C_n metallofullerenes, distinguishing cage symmetry and Ba position.
Contribution
It introduces a method to analyze XANES interference patterns as structural fingerprints for metallofullerenes.
Findings
XANES patterns differentiate spherical and deformed cages.
Interference patterns reveal Ba atom position within the cage.
The approach aids in structural characterization of metallofullerenes.
Abstract
We calculate the x-ray absorption 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@C_n metallofullerene cage systems. In the cases considered, the XANES interference patterns provide clear structural "fingerprints", distinguishing between center versus off-center Ba position and spherical versus deformed C_n shell.
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