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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 5
BKCSDE 17(5)
May 20, 1996 

Lattice Deformation and Electronic Structure of the C60+ Cation
Kee Hag Lee*, Han Myoung Lee, Hee Cha Chon, Seong Soo Park, Wang Ro Lee, T. Y. Park, Xin Sun
The effects caused by the ionization on the electronic structure and geometry on C60 are studied by the modified Su-Schriffer-Heeger (SSH) model Hamiltonian. After the ionization of C60, the bond structure of the singly charged C60 cation is deformed from Ih symmetry of the neutral C60 to D5d, C1, and C2, which is dependent upon the change of the electron-phonon coupling strength. The electronic structure of the C60+ cation ground state undergoes Jahn-Teller distortion in the weak electron-phonon coupling region, while self-localized states occur in the intermediate electron-phonon region, but delocalized electronic states appear again in the strong electron-phonon region. In the realistic strength of the electron-phonon coupling in C60, the bond structure of C60+ shows the layer structure of the bond distortion and a polaron-like state is formed.
452 - 457
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