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 @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
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.
出处
《北京大学学报(自然科学版)》
CAS
CSCD
北大核心
2003年第3期412-418,共7页
Acta Scientiarum Naturalium Universitatis Pekinensis
基金
国家自然科学基金 ( 10 10 40 0 1)
第三世界科学院 (TWAS)
日本科学促进会 (JSPS)资助项目
关键词
富勒烯
电子态
fullerene
electronic state