Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc-Ni)

作者：Tang Chun Mei^*; Zhu Wei Hua; Deng Kai Ming

来源：Chinese Physics B, 2010, 19(3): 033604.

DOI：10.1088/1674-1056/19/3/033604

• M@C20F20
• transition metal
• magnetic property
• density functional

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 mu B, while Ni@C20F20-4 is nonmagnetic. The Ni-C bond in Ni@C20F20-4 contains both the covalent and ionic characters.

• 出版日期2010-3
• 单位河海大学; 南京大学