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| 氢搀杂的内生富勒烯H@C60及外生富勒烯HC+60的结构及电子性质 | |
| 引用本文： | 吕劲,周云松,张爽. 氢搀杂的内生富勒烯H@C60及外生富勒烯HC+60的结构及电子性质[J]. 北京大学学报(自然科学版), 2003, 39(3): 412-418 |
| 作者姓名： | 吕劲 周云松 张爽 |
| 作者单位： | 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 |
| 基金项目： | 国家自然科学基金;10104001; |
| 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 |
Structural and Electronic Properties of Hydrogen-doped Endohedral Fullerene H@C60 and Exohedral Fullerene HC+60 |
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| Abstract. Structural and Electronic Properties of Hydrogen-doped Endohedral Fullerene H@C60 and Exohedral Fullerene HC+60[J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2003, 39(3): 412-418 | |
| Authors: | Abstract |
| Abstract: | Single hydrogen-doped endohedral fullerene H@C 60 and exohedral fullerene cation HC++-{60} are investigated via semiempirical and first principles calculations.The most stable configuration of H@C 60 corresponds to the H atom on the center of the C-{60} cage,a result consistent with the recent Bingel transformation experiments.The geometry of HC++-{60} 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 C-{60}.The agreement between the calculated and observed electronic spectra of HC++-{60} confirms its oxidation state in solution. |
| Keywords: | fullerene electronic state |
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