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Geometric and electronic structure of the heterofullerenes C59X (X=Na, Li, Mg, Be)
has been theoretically studied. The main emphasis has been given to the stability of the heterofullerenes
and their both HOMO and LUMO energies and ability to stabilize negative charge.
Obtained results prove the possibility of use investigated heterofullerenes as components for solar cells.
Keywords: heterofullerenes C59X; geometric and electronic structure; modeling |
full paper (pdf, 1536 Kb)