Density functional energetics and frontier orbitals analysis for the derivatives of the nonclassical triplet-pentagon-fusion fullerene C64X (XÂ =Â Si and Ge)

The structures, frontier orbitals, electronegativities, and static linear polarizabilities of the nonclassical triplet-pentagon-fusion fullerene derivatives C64X (X = Si and Ge) are studied using the density functional theory. The binding energies of four C64X (X = Si and Ge) isomers explore that, the Si atom or Ge atom locates on the triplet-pentagon-fusion vertex of C64, to form the most stable structure, namely, C64Si-1 or C64Ge-1. The frontier orbital theory strongly confirms the possibility for synthesizing C64X-1 (X = Si and Ge). The reactive heats, energy gaps, molecular electronegativities, and mean polarizabilities all show that C64Si-1 might be more stable and easier to synthesize than C64Ge-1.