Search

ABSTRACT: Stability and electronic property calculations are performed systematically based on density functional theory at the B3LYP/6-31G(d) level for Td C28 fullerene and exohedral fluorine and trifluoromethyl derivatives C28F4–n(CF3)n (n = 0,1,2,3,4). All the exohedral derivatives that are on the potential energy surfaces are kinetically stable with large HOMO-LUMO gaps. Further investigations show that binding energies of C28F4–n(CF3)n (n = 0,1,2,3,4) molecules are positive, suggesting they are thermodynamically stable. An analysis of the π-orbital axis vector indicates the high strain in Td C28 cage could be greatly released by fluorine and trifluoromethyl decorations. Mulliken charge analysis reveals that adding different electron groups to the Td C28 cage can cause remarkably different charge populations. In addition, from the ionization potential and electron affinity investigations, the C28F4–n(CF3)n (n = 0,1,2,3,4) molecules manifest weak redox properties. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [ABSTRACT FROM AUTHOR]