Electronic Structure of Electron-Doped Fullerenes

A. A. Kuzubov^{1 ,2}, P. V. Avramov^{1 ,2,3}, A. A. Zakharov¹ , S. G. Ovchinnikov^{1 ,2},
S. A. Varganov² , and F. N. Tomilin^{2 ,3}

¹Krasnoyarsk State Technical University, Krasnoyarsk, Russia

²Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia

³Krasnoyarsk State University, Krasnoyarsk, 660062 Russia

Received June 28, 1999

Abstract—The electronic structures of C₆₀ fullerene complexes with two lithium atoms and nitrogen-substi-
tuted fullerenes are theoretically studied for the purpose of their further comparison and for studying the isomer
effect in these compounds. The electronic level spectrum of these compounds contains an impurity state lying
in the energy band gap, caused by the presence of two extra electrons. The lithium fullerene complexes have
one more feature—strong level splitting—caused by the influence of positive lithium ions. The band gap width
and average bond energy in the lithium fullerene complex are influenced by both the character of the polygon
to which lithium atoms are coordinated and the distance between the doped atoms. A similar, although irregular,
effect is also observed in nitrogen-substituted fullerenes.

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