采用半经验和第一性原理方法研究了单个氢搀杂的内生富勒烯H @C6 0 及外生富勒烯HC+6 0 。与Bingel变换实验一致 ,作者发现氢的确位于C6 0 中心。HC+6 0 的几何构型与HC6 0 接近。它的最低空轨道强烈地局域在搀杂氢位。其最高占据轨道与最低空轨道的能隙比C6 0 减小一半。计算的电子谱与实验的一致表明HC6 0 确实能被氧化 A semi-empirical and first-principles method was used to study the single hydrogen-doped endo-fullerene H @ C6 0 and exo-fullerene HC + 60. In agreement with the Bingel transformation experiment, the authors found that hydrogen is indeed located at the C6 0 center. The geometry of HC + 60 is close to that of HC60. Its lowest empty orbitals are strongly localized at the doping hydrogen sites. The energy gap between the highest occupied orbit and the lowest empty orbit is reduced by half compared to C6 0. The calculated electron spectra agree with the experiment that HC6 0 can indeed be oxidized