| C1对称C20分子结构与光谱特性的密度泛函方法研究 |
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| 引用本文： | 张秀梅,王利光,李勇,郁鼎文.C1对称C20分子结构与光谱特性的密度泛函方法研究[J].原子与分子物理学报,2008,25(4):755-759. |
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| 作者姓名： | 张秀梅 王利光 李勇 郁鼎文 |
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| 作者单位： | 1. 江南大学理学院,无锡,214122
2. 清华大学摩擦学国家重点实验室微纳制造分室,北京1000841.江南大学理学院,无锡214122,2.清华大学摩擦学国家重点实验室微纳制造分室,北京100084 |
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| 基金项目： | 国家重点基础研究发展计划(973计划)，教育部国际合作研究项目，江苏省先进光电材料重点实验室研究项目 |
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| 摘 要： | 利用密度泛函方法研究了富勒烯C20分子的结构、光谱和分子轨道分布特性.在B3LYP/6.31G*基组下完成了在C1群对称性下C20分子的几何结构优化,并通过计算得出了C20分子的能态、轨道密度和基振光谱.结果说明C20分子轨道具有明显的离域特性,能隙小于2 ev,具有半导体特性.红外与拉曼光谱分别对应两个强特征峰.
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| 关 键 词： | 富勒烯C20分子 几何结构 能级 振动光谱 |
Structure and spectra of C20 molecule with symmetry by DFT method |
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| ZHANG Xiu-Mei,WANG Li-Guang,LI Yong,YU Ding-Wen.Structure and spectra of C20 molecule with symmetry by DFT method[J].Journal of Atomic and Molecular Physics,2008,25(4):755-759. |
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| Authors: | ZHANG Xiu-Mei WANG Li-Guang LI Yong YU Ding-Wen |
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| Institution: | School of Science, Southern Yangtze University, Wuxi 214122, P.R. China;School of Science, Southern Yangtze University, Wuxi 214122, P.R. China;Division of Micro/Nano Manufacturing, State Key Laboratory of Tribology, Tsinghua University, Beijing 100084; P.R.China;Division of Micro/Nano Manufacturing, State Key Laboratory of Tribology, Tsinghua University, Beijing 100084; P.R.China |
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| Abstract: | The basic geometry structure, the vibration spectra and molecular orbital density of the C20 fullerene molecule have been studied. The structure optimization and the frequency with the symmetry have been completed on the level of . The molecular orbital density and the basic vibration spectra have been obtained. The results show that the molecular orbital has multi-center character, and the electronic orbits are delocalized. The energy gap between the LUMO and the HOMO orbit is lower than 2.0eV, which indicates that the molecule has a semiconductor character. The two peaks in the infrared and the Raman spectrum have been obtained, respectively. |
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