氦原子嵌入富勒烯过程的从头算研究  

Ab inito simulation of helium insertion fullerene

作　　者：温雅[1,2] 姬广富[1,2] 赵峰[1,2] 

机构地区：[1]四川大学物理科学与技术学院,成都610064 [2]中国工程物理研究院流体物理研究所冲击波与爆轰物理国防科技重点实验室,绵阳621900

出　　处：《原子与分子物理学报》2010年第4期623-630,共8页Journal of Atomic and Molecular Physics

基　　金：冲击波与爆轰物理国防重点实验基金(9140C6711010805)

摘　　要：采用从头算方法,利用密度泛函理论(DFT)模拟不同路径、不同压力条件下He@C_(60)的形成过程.通过对He嵌入富勒烯的势垒进行研究发现,He原子进入碳笼最可能的路线是:He原子沿曲线路径靠近碳笼,然后沿六边形中心进入碳笼,并最终停留在碳笼中心.并通过模拟不同压力条件下He原子进入碳笼的势垒大小,简要探讨了合成He@C_(60)的最佳条件.并进一步研究了nHe@C_(60)(n=1,2,3)的反应势垒问题.High-level ab inito methods were used to simulate the formation processes of He@C60 under different routes and different pressures. The results of investigation of energetic barrier indicate that Helium will travel along a curve to closing fullerene, then enter the cage along the route of hitting the center of six-member ring perpendicularly, and rest in the symmetrical center of the cage finally. According to the study of formation of He@C60 under different pressures, the most appropriate pressure for synthesizing He@C60is discussed. Furthermore, we studied the energetic barriers of n-He@C60 （n= 1, 2, 3） system.

关 键 词：He@C60 势垒 DFT 内嵌富勒烯 

分 类 号：O561[理学—原子与分子物理]