| C40,Nb@C40^＋,La@C40^＋的从头算研究 |
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| 引用本文： | 葛茂发 封继康. C40,Nb@C40^＋,La@C40^＋的从头算研究[J]. 高等学校化学学报, 1997, 18(12): 2023-2025 |
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| 作者姓名： | 葛茂发 封继康 |
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| 作者单位： | 吉林大学化学系!长春，130023(葛茂发，封继康)，吉林大学理论化学研究所!长春，130023(田维全，孙家锺) |
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| 基金项目： | 国家自然科学基金，吉林大学理论化学计算国家重点实验室资助，吉林大学超分子结构及谱学开放实验室资助 |
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| 摘 要： | 用量子化学从头算方法研究了Ｃ４０、Ｎｂ＠Ｃ４０＾＋，Ｌａ＾＠Ｃ４０＾＋的几何构型和电子结构，Ｃ４０最稳定构型具有Ｄ２对称性。Ｌａ和Ｎ原子内含于Ｃ４０笼中，形成金属夹心碳笼Ｎｂ＠Ｃ４０＾＋、Ｌａ＠Ｃ４０＾＋。Ｃ４０结合能大于Ｍ＠Ｃ４０＾＋（Ｍ＝Ｎｂ，Ｌａ）。
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| 关 键 词： | C40 电子结构 碳40 钕碳40 镧碳40 金属碳笼 |
Ab Initio Study of C_(40), Nb@C_(40)~+ and La@C_(40)~+ |
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| GE Mao-Fa, FENG Ji-Kang, TIAN Wei-Quant, SUN Chia-Chong. Ab Initio Study of C_(40), Nb@C_(40)~+ and La@C_(40)~+[J]. Chemical Research In Chinese Universities, 1997, 18(12): 2023-2025 |
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| Authors: | GE Mao-Fa FENG Ji-Kang TIAN Wei-Quant SUN Chia-Chong |
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| Abstract: | The geometric configuration and electronic structure of C40, Nb@C+40 and La@C+40were studied by using quantum chemical ab initio method. The most stable configurat1on ofC40 was found to possess D2 symmetry- Nb and La atoms of Nb@C+40 and La@C+40 were insidethe C'40 cage, forming endohedral metallofullerenes- Binding energy of C40, was larger thanthose of M@C+40(M =Nb, La). |
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| Keywords: | C_(40) Nb@C_(40)~+ La@C_(40)~+ Geometric configuration Electronic structure |
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