Interactions between C70 and encapsulated Beryllium atom

In order to study the structural and electronic properties of endohedral fullerene Be@C70, semi-empirical AM1, PM3, and density functional theory at B3LYP level and MP2 method were utilized to optimize the geometry and calculate the potential energy surface, LUMO-HOMO, electron affinity, ionization potential and Mulliken population. The results show that a Be atom is located at the center of a fullerene cage and nearly keeps its electronic configuration, and that the interaction between the Be atom and its fullerene cage was found to be attractive. The calculations also indicate that the central Be atom deforms the C70 fullerene cage slightly, and that the possibilities of both accepting and donating electron of the C70 cage are nearly not affected by the encapsulated Be doping. And also the hybridization between the Be atom and the fullerene cage is slight.