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中文摘要：
采用Cerius2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．
英文摘要：
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
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