ISSN 1002-1027　　CN 11-2952/G2

### Structural and Electronic Properties of Hydrogen-Doped Endohedral Fullerene H@C60and Exohedral Fullerene HC60+

LU Jin1, ZHOU Yunsong2, ZHANG Shuang3

1. 1Mesoscopic Physics Laboratory, School of Physics, Peking University, Beijing 100871; Department of Theoretical Studies, Institute for Molecular Science, Okazaki 444-8585, Japan; 2Department of Physics, Capital Normal University, Bei
• Received:2002-06-25 Online:2003-05-20 Published:2003-05-20

Abstract: Single hydrogen-doped endohedral fullerene H@C60 and exohedral fullerene cation HC60+ are investigated via semiempirical and first principles calculations. The most stable configuration of H@C60 corresponds to the H atom on the center of the C60 cage, a result consistent with the recent Bingel transformation experiments. The geometry of HC60+ is quite similar to its neutral species. Its electronic structure is characterized by a strong localization of the LUMO on the dopant H site and a half-reduced HOMO-LUMO energy gap relative to that of C60.The agreement between the calculated and observed electronic spectra of HC60+ confirms its oxidation state in solution.