Structures and energetics of pentahaptofullerene metal complexes

摘要

We analysed the geometrical structures and energetics of exo- and endo-pentaheptofullerene-M (M=Li and Tl) complexes by using the semiempirical Hartree-Fock (HF) PM3 method. The exohedral fullerene complexes are more stable than the endohedral. The most stable isomer is the vertical one for #eta#~5- C_(60)Ph_5Li and the tilted one for #eta#_5- C_(60)Ph_5Tl.