Molecular dynamics simulation of the low-energy interaction between Cun@C60 endofullerenes and the surface of a copper crystal

A molecular dynamics simulation of the low-energy interaction of C60 fullerenes and Cu1@C60, Cu6@C60, and Cu13@C60 endofullerenes with a Cu(100) surface was performed. The effects of a copper cluster encapsulated in a fullerene and of a fullerene’s translational motion and rotation energy on its penetration into a surface were investigated. It was shown that the presence of an encapsulated cluster has a positive effect on fullerene penetration into a surface with preservation of the fullerene’s structure. The optimal conditions for fullerene penetration into a copper crystal surface were determined.