Density-functional energetics and frontier orbitals analysis for the derivatives of the nonclassical four-membered ring fullerene 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, the results show that F2-C62 might be much stable and easier to synthesize than H2-C62.