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.

Keywords:

• Ab initio molecular dynamics
• atom-molecule collision
• stable endohedral dodecahedrane
• THz atomic oscillator

Acknowledgements

L.C.G. thanks Professor Mircea Bercu (University of Bucharest, Faculty of Physics) for fruitful discussions regarding the stability analysis of the endohedral system. Also, L.C.G. thanks Professor Martin Head-Gordon (University of California Berkeley, College of Chemistry) for useful suggestions regarding the first part of the study concerning the potential barriers. L.C.G. also thanks Professors Vasile Bercu and Valeriu Filip (University of Bucharest, Faculty of Physics) for guidance and motivation.

Declaration of competing interest

The authors declare no conflict of interest.