Photoionization of M@C60 (M=Li, Na, K) by large-scale one-centre density functional explicit continuum wave-function

Density functional calculations based on a large-scale one centre expansion are employed to obtain explicitly the continuum wavefunction involved in the outer valence ionization processes in the series M@C60 (M=Li, Na, K). The cross section and the asymmetry parameters are thus obtained. The HOMO results are not affected by the nature of the atom M, and the interpretation of the sharp resonances is assisted by minimal basis calculation. The comparison of the 6Hu ionization results of K@C60 with those of C60 allows a monitoring of the effective potential, which is consistent with the electron transfer from M to C60.