DFT/PBE study of IE,EA,cation and anion structures of functionally substituted fullerenes

摘要

Molecular structure,ionization energy and electron affinity,geometries and electronic structure of cation and anions radicals,di and trianions of fullerene C60 (1) and methano-fullerenes C61H2 (2),C61H (COOMe) (3),C61 (COOMe)2 (4),C61(COOEt)2 (5),C61(COOMe)[P(O)(OMe)2] (6),C61H [P (S) (OMe) 2] (7),C61[P(S)(OMe)2]2 (8),C61H [P(O)(OMe)2] (9),C61[P(O)(OMe)2]2 (10),C61HCN (11),C61(COOMe)CN (12) and C61(CN)2 (13) are studied by DFT/PBE method with TZ2P basis.