Encapsulating Ne inside C20H20. A molecular dynamics study on the stability of the endohedral system

Abstract

The central collision between a neon atom and a dodecahedrane cage has been investigated within the framework of ab initio Hartree-Fock molecular dynamics simulations for various initial velocities of the incident atom. Four scenarios regarding the interaction’s outcome have been identified. A reaction channel involving the encapsulation of the projectile inside the molecular cage has been studied for a simulation time of 4.8 ps. The analysis is focused on: the rate of energy exchange between Ne and C20H20, the mechanical oscillation frequencies of the atom and the cage, and also, on the frequency with which the dipole moment changes. The results suggest that inside the molecular cage, neon is a stable atomic vibrator, which oscillates with the highest peak frequency of 16 THz. Furthermore, the same frequency characterizes the dipole moment oscillation, suggesting a strong coupling between the atom and the cage, making the endohedral system suitable for a wide range of applications in nano-electronics.