Chemical Physics Letters, Vol.352, No.1-2, 8-11, 2002
Density functional theory studies of beryllium-doped endohedral fullerene Be@C-60: on center displacement of beryllium inside the C-60 cage
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.