Acta Scientiarum Naturalium Universitatis Pekinensis

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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, Beijing, 100037; 3Department of Electronics, Peking University, Beijing, 100871
  • Received:2002-06-25 Online:2003-05-20 Published:2003-05-20


吕劲1, 周云松2, 张爽3   

  1. 1北京大学物理学院介观物理实验室,北京,100871;分子科学学院理论研究部,日本冈崎,444-8585;2首都师范大学物理系,北京,100037;3北京大学电子学系,北京,100871

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

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