| 金属富勒烯Y＠C36结构和性能的密度泛函研究 |
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| 引用本文： | 贾虎生,王丽平,韩培德,刘旭光,许并社.金属富勒烯Y＠C36结构和性能的密度泛函研究[J].高等学校化学学报,2006,27(10):1958-1961. |
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| 作者姓名： | 贾虎生 王丽平 韩培德 刘旭光 许并社 |
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| 作者单位： | 太原理工大学材料科学与工程学院,太原,030024 |
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| 摘 要： | 采用Cerius 2中的GGA/PW91密度泛函方法对具有D6h对称性的C36及其衍生物Y＠C36进行结构全优化, 系统地分析了Y在C36笼内不同占位时系统的能量及稳定性等, 并在同一方法下对结构全优化后的C36和Y＠C36进行了能量、能级、态密度及光学性能分析, 研究了Y原子的嵌入对C36结构和性能的影响.
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| 关 键 词： | C36 Y@C36 密度泛函 电子结构 |
| 文章编号： | 0251-0790（2006）10-1958-04 |
| 收稿时间： | 09 6 2005 12:00AM |
| 修稿时间： | 2005-09-06 |
DFT Studies on Structure and Properties of Metallofullerene Y@C36 |
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| JIA Hu-Sheng,WANG Li-Ping,HAN Pei-De,LIU Xu-Guang,XU Bing-She.DFT Studies on Structure and Properties of Metallofullerene Y@C36[J].Chemical Research In Chinese Universities,2006,27(10):1958-1961. |
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| Authors: | JIA Hu-Sheng WANG Li-Ping HAN Pei-De LIU Xu-Guang XU Bing-She |
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| Institution: | College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China |
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| Abstract: | The geometries of C_ 36(D_ 6h symmetry)and its endohedral metal derivative Y@C_ 36 were optimized at the GGA/PW91 level by using DFT approach.The energy and stability of Y@C_ 36 were discussed according to the different positions of the dopant in the cage.Also some properties of optimized C_ 36 and Y@C_ 36 were computed,such as energy level,density of states,optical properties,and so on,in order to investigate the influence of the doped Y atom on the structure and property of the cage.Results show that Y@C36 are most stable when Y is on the centre and Y@C36 is more stable than C36.The dope of Y narrows the band gap of C36 and improves the conductivity and chemical reactivity.And the dope blue-shifts the position of absorption peak and reduces absorption strength. |
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| Keywords: | C_ 36 Y@C_ 36 DFT Electronic structure |
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