Comparison between the experimentally measured Xe@C60 photoionization cross section (square with error bar) [3] and theoretical calculations using spherical potential 1 (dash, magenta) and fitted jellium potential 2 (solid, green)

Figure 3. Comparison between the experimentally measured Xe@C60 photoionization cross section (square with error bar) [3] and theoretical calculations using spherical potential 1 (dash, magenta) and fitted jellium potential 2 (solid, green). Theoretical results are divided by 6.5 to match the measurement. The reduced experimental cross section of Xe [22] is also presented for comparison; see text.

Abstract

Confining resonances in the photoionization of endohedral atoms are a topic of major research interest. The C60 fullerene cage has been commonly modelled as a spherical attractive cavity and more recently with a newly proposed jellium model (Verkhovtsev et al 2012 J. Phys. B: At. Mol. Opt. Phys. 45 215101). In this work, the bound wavefunctions are determined by solving the relativistic multiconfiguration Dirac–Fock equations. The photoionization cross sections of Xe and Xe@C60 have been calculated using the relativistic R-matrix method for both a spherical attractive cavity and the newly proposed jellium potential. Comparison between the present calculations and other experimental and theoretical results demonstrate that configuration interaction has an important effect. The resonance resulting from confinement by the fullerene cage compares well with the experimental measurements.