Linear optical properties of the dopyballs C 60− n X n (X = B or N; n = 1, 2)

The linear optical absorption of dopyballs C 60− n X n (X = B or N; n = 1, 2) is studied using the extended Su‐Schrieffer‐Heeger model and the sum‐over‐states approach. Comparing the calculated results C 60− n X n with those of C 60 , it is shown that the substitutional doping of impurity atoms (B or N) can greatly change the optical properties of the c 60 system. Many absorption peaks due to substitutional doping appear in the low frequency region. In particular, a remarkable peak is found at the low frequency end in C 58 X 2 (1,60) isomers.