By means of the density functional theory calculations, two C88(D2:35)-based endohedral fullerenes, Lu3C2@C88(D2:35) and Lu3N@C88(D2:35) which encapsulate tri-lutetium
carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu3C2@C88 and Lu3N@C88, the trivalent C2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within
the same D2-symmetric C88 cage. Moreover, Lu3N@C88–D2 has a closed-shell electronic structure but for Lu3C2@C88–D2, it owns an unpaired electron mainly localized
on the internal Lu3C2 cluster. These results clearly showed that the core unit C3–2 as well as N3– play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical
redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters’ dynamic motions of them have been predicted to further disclose the characters of these
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