Abstract
Discrete-variational local density functional calculations on endohedral Ca@C 60, Sc@C 60 and Y@C 60 are performed. The Sc (3 d 14 s 2) and Y (4 d 15 s 2) atoms only denote their two 4 s (5 s) valence electrons to the C 60 cage, leaving behind their 3 d (4 d) electrons. The Ca (4 s 2) atom denotes both its 4 s electrons to the C 60 cage. The calculated electron affinity of 3.10 eV for Ca@C 60 agrees well with the experimental value.
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