The central collision between a neon atom and a dodecahedrane cage has been investigated throughout the framework of ab initio Hartree-Fock molecular dynamics simulations for varied preliminary velocities of the incident atom. 4 situations relating to the interplay’s final 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 targeted on: the speed of power change between Ne and C20H20, the mechanical oscillation frequencies of the atom and the cage, and likewise, on the frequency with which the dipole second adjustments. The outcomes recommend that contained in the molecular cage, neon is a steady 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.
L.C.G. thanks Professor Mircea Bercu (College of Bucharest, School of Physics) for fruitful discussions relating to the soundness evaluation of the endohedral system. Additionally, L.C.G. thanks Professor Martin Head-Gordon (College of California Berkeley, School of Chemistry) for helpful options relating to the primary a part of the examine in regards to the potential boundaries. L.C.G. additionally thanks Professors Vasile Bercu and Valeriu Filip (College of Bucharest, School of Physics) for steering and motivation.
Declaration of competing curiosity
The authors declare no battle of curiosity.
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