Atom-fullerene-hybrid photoionization mediated by coupled d states in Zn@C 60

Abstract

Strong hybridization, resulting in symmetric and antisymmetric mixing of the Zn 3d state and the C 60 4d state of π symmetry, is found in the jellium-based local density approximation (LDA) structure of the Zn@C 60 ground state. Using the time-dependent LDA method to include electron correlations, the photoionization of these d-d hybrid states are computed. Ionization cross sections of these states exhibit effects of plasmon resonances coupled with the diffraction-type oscillations induced by localized emissions of C 60 electrons. We detect significant interference effects in the hybrid ionization from the atom-fullerene coherent mixing. © 2012 American Physical Society.