Molecular dynamics of He encapsulation within the C20H20 cage on the threshold vitality: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary

The encapsulation of He inside C₂₀H₂₀ cage has been investigated within the framework of molecular dynamics for incident atom vitality in a spread near the brink worth, similar to the projectile passing by the pentagonal carbon ring. The doorway of He atom into dodecahedrane is analyzed by way of static and dynamic potential obstacles. The small print of helium seize contained in the molecular field is revealed through the use of geometric and energetic parameters, being related to the response of the atomic configuration close to the collision web site on the C₂₀H₂₀ cage. The vitality transferred from the incident atom to deformation, vibrations, and recoil of the molecule goal, was calculated as a operate of the gap between the projectile and the collision web site on C₂₀H₂₀ cage. The calculations present that the noble fuel atom, encapsulated on the threshold of 315.62 Å/ps, oscillates throughout the void of the dodecahedrane with frequencies of two.5, 22.5, and 25.0 THz, monitored for a time interval of 10 ps beginning at helium penetration into C₂₀H₂₀. Molecular dynamics calculations are based mostly on ab-initio Hartree-Fock technique, contemplating an adiabatic course of. This research reveals advantageous options of helium encapsulation in dodecahedrane molecules in designing super-molecular constructions for superior nano sensors within the subject of THz detectors.