| C36碱金属离子包合物M+@C36(M+=Li, Na, K)的DFT理论研究 |
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| 引用本文： | 尚贞锋,张涵,樊玲,李瑞芳,许秀芳. C36碱金属离子包合物M+@C36(M+=Li, Na, K)的DFT理论研究[J]. 南开大学学报(自然科学版), 2006, 39(5): 102-108 |
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| 作者姓名： | 尚贞锋 张涵 樊玲 李瑞芳 许秀芳 |
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| 作者单位： | 南开大学化学系 天津300071 |
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| 摘 要： | 用密度泛函(DFT)方法研究C36两种异构体的碱金属离子包合物的结构与光谱性质.结果表明,随着碱金属离子半径的增大,富勒烯包合物M @C36的热力学稳定性降低.同时包合碱金属离子后,M @C36的前线轨道能级也大幅降低,这对它的氧化还原活性产生了影响.在优化构型的基础上,分别计算了C36与M @C36的红外及紫外光谱,这可作为鉴别富勒烯包合物是否存在的光谱依据.
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| 关 键 词： | 富勒烯包合物 |
| 文章编号： | 0465-7942(2006)05-00102-07 |
| 收稿时间： | 2006-04-05 |
| 修稿时间： | 2006-04-05 |
Theoretical Study of the Endohedral Complex M+@C36 (M+=Li, Na, K) by DFT Calculation |
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| Shang Zhenfeng,Zhang Han,Fan Ling,Li Ruifang,Xu Xiufang. Theoretical Study of the Endohedral Complex M+@C36 (M+=Li, Na, K) by DFT Calculation[J]. Acta Scientiarum Naturalium University Nankaiensis, 2006, 39(5): 102-108 |
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| Authors: | Shang Zhenfeng Zhang Han Fan Ling Li Ruifang Xu Xiufang |
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| Affiliation: | Department of Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | Geometries,stabilities and spectroscopic properties of C_(36) and its alkaline ion endohedral complex M~ @C_(36)(M~ =Li,Na,K)were investigated theoretically.The structures of the complexes were fully optimized at the B3LYP/6-31G~* level.We obtain the electronic absorption spectra under TD-DFT calculation.The results showed that(1) in the stable geometry of M~ @C_(36),alkaline ions located at different positions of the carbon cage;(2) as the endohedral ion's radius increasing,the thermodynamic stability of M~ @C_(36)(M~ =Li,Na,K) decreased;(3) the calculated IR and UV-vis spectra of M~ @C_(36)(M~ =Li,Na,K) can be used as fingerprint to prove their formation. |
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| Keywords: | C36 DFT |
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