| N@C60的结构和振动光谱的理论研究 |
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| 引用本文： | 葛茂发,封继康,崔勐,田维全,任爱民,孙秀云,孙家锺. N@C60的结构和振动光谱的理论研究[J]. 高等学校化学学报, 1999, 20(3): 458-460 |
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| 作者姓名： | 葛茂发 封继康 崔勐 田维全 任爱民 孙秀云 孙家锺 |
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| 作者单位： | 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023 |
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| 基金项目： | 中国科学院资助项目;29573104,29890210; |
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| 摘 要： | 用abinitio分子轨道UnrestrictedHartree-Fock(UHF)方法,对N@C60的几何构型进行了全优化.计算结果表明,N基本上以原子的形式存在于笼中,但N原子与碳笼之间存在一定的相互作用,这与实验结果相符.进一步计算了N@C60的振动光谱,并与C60进行了比较分析.
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| 关 键 词： | N@C60 电子结构 振动光谱 |
| 收稿时间： | 1998-09-10 |
Theoretical Studies on the Structure and Vibrational Spectrum of N@C60 |
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| GE Mao-Fa,FENG Ji-Kang,CUI Meng,TIAN Wei-Quan,REN Ai-Min,SUN Xiu-Yun,SUN Chia-Chung. Theoretical Studies on the Structure and Vibrational Spectrum of N@C60[J]. Chemical Research In Chinese Universities, 1999, 20(3): 458-460 |
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| Authors: | GE Mao-Fa FENG Ji-Kang CUI Meng TIAN Wei-Quan REN Ai-Min SUN Xiu-Yun SUN Chia-Chung |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | The geometry of N@C-{60} was optimized by using %ab initio% Unrestricted Hartree|Fock method. The results show that nitrogen is in the center of the cage in the form of atom basically, but there are some interactions between nitrogen atom and carbon cage. That is in agreement with the experimental results. We further calculated the vibrational spectrum of N@C-{60} and compared it with C-{60}. |
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| Keywords: | N@C60 |
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