Photoionization of the Ce3 +@C82 endohedral fullerene

Abstract

Photoionization cross sections for the Ce3 +@C82 endohedral fullerene in the energy region 100–150 eV have been studied using our open-shell random phase approximation with exchange method and a C82 model potential. The electron affinity (EA) of C82 has been calculated using the density functional theory. The C82 fullerene was described by an attractive short-range spherical well with the potential V(r), given by V(r) = −V0 for ; otherwise V(r) = 0, where ri and r0 are, respectively, the inner and outer radii of the spherical shell. The potential V0 was obtained by solving the resultant transcendental equation using the calculated EA value. The wavefunctions of Ce3 + confined inside C82 have been calculated by solving the Schrödinger equation using both regular and irregular solutions and the continuous boundary conditions of the wavefunctions and their logarithmic derivatives at ri and r0. The total photoionization cross section for Ce3 +@C82 shows both the resonance and suppression effects and demonstrates a much weaker resonance peak at 113.0 eV compared to that for Ce3 +@C60.