A study of the kinetic stability of heterofullerene C_(59)Si and C_(58)Si_2 isomers

摘要

A systematic investigation on the kinetic stability of silicon-substituted heterofullerene isomers C_(59)Si and C_(58)Si_2 and their molecular ions has been performed using minimum bond resonance energy (min BRE) modeling. Using min BRE theory, the min BREs of C_(59)Si and C_(58)Si_2 isomers are predicted to have lower kinetic stability than C_(60) in both the neutral and ionic states. However, all isomers are predicted to be kinetically stable, with a min BRE > -0.100β from the neutral to hexaanionic states. We can expect that some of them may be as isolable as salts or endohedral complexes.