高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

金属富勒烯Y＠C36结构和性能的密度泛函研究

贾虎生, 王丽平, 韩培德, 刘旭光, 许并社
   

  1. 太原理工大学材料科学与工程学院, 太原 030024
  • 收稿日期:2005-09-06 修回日期:1900-01-01 出版日期:2006-10-10 发布日期:2006-10-10
  • 通讯作者: 许并社

DFT Studies on Structure and Properties of Metallofullerene Y＠C36

JIA Hu-Sheng, WANG Li-Ping, HAN Pei-De, LIU Xu-Guang, XU Bing-She   

  1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China
  • Received:2005-09-06 Revised:1900-01-01 Online:2006-10-10 Published:2006-10-10
  • Contact: XU Bing-She

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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.

关键词: C36, Y@C36, 密度泛函, 电子结构

Abstract: The geometries of C36(D6h symmetry) and its endohedral metal derivative Y＠C36 were optimized at the GGA/PW91 level by using DFT approach. The energy and stability of Y＠C36 were discussed according to the different positions of the dopant in the cage. Also some properties of optimized C36 and Y＠C36 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.

Key words: C36, Y@C36, DFT, Electronic structure

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