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.
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
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第10期1958-1961,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20471041
20271037)资助.
