Electron transfer modifies chemical properties of C70 fullerene surface: an ab initio molecular dynamics study of C70O3 molozonides doped with light atoms

Light metal atoms such as Li, K (electronic state 2S 1/2) or Ca (1S0) encapsulated in a C 70 cage considerably modifies the chemical properties of the fullerene surface due to metal-to-cage electron transfer. H-doped and anion ozonide systems were also considered to validate the electron transfer hypothesis. The relative stabilities of the eight isomers of the C 70O3 molozonide series at room temperature depend on the identity of the endohedral guest, as was the preferred channel for thermal decomposition. No electron transfer was observed for the complex N@C 70 where the fullerene acts as an inert container for the 4S3/2 radical.