Summary
The central collision between a neon atom and a dodecahedrane cage has been investigated inside the framework of ab initio Hartree-Fock molecular dynamics simulations for numerous preliminary velocities of the incident atom. 4 situations relating to the interplay’s end result have been recognized. A response channel involving the encapsulation of the projectile contained in the molecular cage has been studied for a simulation time of 4.8 ps. The evaluation is concentrated on: the speed of power trade between Ne and C20H20, the mechanical oscillation frequencies of the atom and the cage, and in addition, on the frequency with which the dipole second adjustments. The outcomes recommend that contained in the molecular cage, neon is a secure atomic vibrator, which oscillates with the very best peak frequency of 16 THz. Moreover, the identical frequency characterizes the dipole second oscillation, suggesting a powerful coupling between the atom and the cage, making the endohedral system appropriate for a variety of purposes in nano-electronics.
Acknowledgements
L.C.G. thanks Professor Mircea Bercu (College of Bucharest, School of Physics) for fruitful discussions relating to the steadiness evaluation of the endohedral system. Additionally, L.C.G. thanks Professor Martin Head-Gordon (College of California Berkeley, School of Chemistry) for helpful strategies relating to the primary a part of the research regarding the potential limitations. L.C.G. additionally thanks Professors Vasile Bercu and Valeriu Filip (College of Bucharest, School of Physics) for steerage and motivation.
Declaration of competing curiosity
The authors declare no battle of curiosity.
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