Theoretical study of resonances in the metal core photoionization of M@C₆₀(M = Li, Na, K)

The cross section and angular distribution photoemission profiles relative to core levels of the central alkali atom (Li 1s, Na 1s, K 1s and 2p) in the endohedral compounds have been computed by a large-scale one-centre expansion employing a density functional Hamiltonian and an explicit continuum wavefunction calculation. The computed spectra show the presence of sharp structures induced by the C60 cage and a strong deviation from free-atom profiles. Anisotropy of the full molecular potential proves essential to obtain the observed structures. The cross section resonances show significant changes with the change in metal atom and prove much more sensitive than the corresponding outer valence spectra. The predicted features should be easily detected experimentally.

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