中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33604-033604.doi: 10.1088/1674-1056/19/3/033604
唐春梅1, 朱卫华1, 邓开明2
Tang Chun-Mei(唐春梅)a)†, Zhu Wei-Hua(朱卫华)a), and Deng Kai-Ming(邓开明)b)
摘要: This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M= Sc--Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C20F20-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C20F20-4 should be thermodynamically and kinetically stablest. M@C20F20-4 (M= Sc--Co) possesses high magnetic moments varied from 1 to 6~μB, while Ni@C20F20-4 is nonmagnetic. The Ni--C bond in Ni@C20F20-4 contains both the covalent and ionic characters.
中图分类号: (Structure of fullerenes and related hollow and planar molecular structures)