Density-functional energetics and frontier orbitals analysis for the derivatives of the nonclassical four-membered ring fullerene C62

The electronic properties of the nonclassical four-membered ring fullerene (4-Me–C6H4)2–C62, H2–C62, and F2–C62 are studied using the density functional theory. The computational results show that, the frontier orbitals of C62, particularly the highest occupied molecular orbital, are localized mainly around the four-membered ring. High stability is predicted for (4-Me–C6H4)2–C62 due to its much larger energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, compared with that of C62. The frontier orbitals theory is used to study the possibility of synthesizing H2–C62 and F2–C62 in which H2 and F2 are used to replace the (4-Me–C6H4)2 in (4-Me–C6H4)2–C62, and the results show that F2–C62 might be much stable and easier to synthesize than H2–C62.