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.

Key words: fullerene, electronic state

摘要： 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@C₆₀及外生富勒烯HC₆₀⁺。与Bingel变换实验一致，作者发现氢的确位于C₆₀中心。HC₆₀⁺的几何构型与HC₆₀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C₆₀减小一半。计算的电子谱与实验的一致表明HC₆₀确实能被氧化。

关键词: 富勒烯, 电子态