Investigation on Electronic Structures and Spectra for the Substituted Fullerene C_(77)B~-

摘要

The structures and stabilities of all the 21 possible isomers for C_(77)B~- based on C_(78) (C_(2v)) were studied by the INDO series of methods. The most two stable geometries are C_(77)B~-(10) and C_(77)B~-(7), where B(10) and B(7) are located at the apexes among two hexagons and a pentagon near the shortest axis of C_(78) (C_(2v)), and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C_(77)B~- isomers were investigated with the INDO/CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C_(77)B~- compared with that of C_(78) (C_(2v)) was discussed.