• Bulletin of the Korean Chemical Society
• /
• v.31 no.2
• /
• pp.457-460
• /
• 2010

The geometrical structures and energetics of positively doubly charged fullerene dimer $(C_{60})_2{^{2+}}$ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.