The Interaction Between Eu Atom And C₇₄(D_3h)

Due to the fact of the special structure and great potential applications, metallofullerenes have being attracted intense attentions of physicists, chemists and materials scientists. In our study, we study Eu@C74. Especially the interaction between europium atom and C74(D3h) has been investigated in this article.The interaction between europium atom and C74(D3h) has been investigated by means of the all-electron relativistic density functional computations. This study investigates the interaction between Eu and different key points on C74(D3h) representative patch, and the potential energy surface of Eu@C74. Our findings show that there are three distinct isomers of Eu@C74 on the surface,from the center of cage about 1.2 to 1.6 A. The encapsulated Eu atom has the possibility of a circular motion around the minimum energy potential well. Besides, the calculated transition states are showed that energy barrier between the well is 6.69 kcal mol-1. In addition, geometry optimization and frequency analysis were performed for Eu@C74 molecule using the all-electron relativistic density functional computations at the BLYP/DNP level.Molecular dynamics simulation is performed to study the interaction between europium atom and C74(D3h). Lennard-Jones potential is applied to describe the interaction of C-Eu, C-C respectively. A reasonable force field was built by Lennard-Jones potential. By fitting force field from the ground state of Eu@C74(D3h), the height of energy barrier, potential energy surface, potential energy curves of Eu@C74, we obtained a more reasonable force field. The trajectories of Eu atom were obtained by investigating the motion of Eu atom in the cage.