Density functional theory studies of beryllium-doped endohedral fullerene Be@C-60: on center displacement of beryllium inside the C-60 cage

作者：Lu J^*; Zhou YS; Zhang XW; Zhao XG

来源：Chemical Physics Letters, 2002, 352(1-2): 8-11.

DOI：10.1016/S0009-2614(01)01386-0

Structural and electronic properties of endohedral Be@C-60 are studied via density functional theory method. The results show that Be occupies the center of the fullerene cage and approximately keeps its atomic electronic configuration. The interaction between the Be atom and the fullerene cage turns out to be repulsive.

• 出版日期2002-1-24
• 单位北京应用物理与计算数学研究所; 首都师范大学; 北京大学