科研之友
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摘要
Strong hybridization, resulting in symmetric and antisymmetric mixing of the Zn 3d state and the C-60 4d state of pi 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.
- 出版日期2012-11-5
