Modeling and investigations of the heterofullerenes C59X (X=Na, Li, Mg, Be)

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.