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

1 INTRODUCTION After Guo1] synthesized and detected C60-nBn and C70-nBn by mass spectra, investigations on fullerenes doped by other atoms became more and more interesting. Andreoni2] studied the impurity states of the doped fullerenes C59B; Dong3] calculated the structural and electronic properties of C59B; Wang4] assessed the stability of heterohedral fullerenes C60-xBx. Lamparth5] prepared C59N and C69N , and put forward the possible structures for C59N . Sahoo6] obtained…

Investigation on Electronic Structures and Spectra for the Substituted Fullerene C77B-

The structures and stabilities of all the 21 possible isomers for C77B- based on C78 (C2v) were studied by the INDO series of methods. The most two stable geometries are C77B-(10) and C77B-(7), where B(10) and B(7) are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 (C2v), and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B- 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 C77B- compared with that of C78 (C2v) was discussed.