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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 17:52 |
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Conference: Bucharest University Faculty of Physics 2022 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
Encapsulation of He inside C20H20 in the presence of static electric field
Authors:
Leonard Constantin GEBAC; Mircea BERCU; Valeriu FILIP
*
Affiliation:
University of Bucharest, Faculty of Physics, Department of Structure of Matter, Earth and Atmosphere Physics, Astrophysics, 405 Atomistilor Street, Magurele, Ilfov
E-mail
leonard.gebac@unibuc.ro
Keywords:
molecular dynamics, dodecahedrane, encapsulation, electric field
Abstract:
This work is concerned with the study of the effect that a static electric field has on the encapsulation process of helium inside dodecahedrane. The simulations use the framework of ab initio molecular dynamics, with 6-31G basis set and Unrestricted Hartree-Fock approximation. The threshold energy, at the highest symmetry collision, is determined in a previous work [Formation mechanism of endohedral He@C20H20] and is used here as a reference point for the “no field” case. The same collisional scenario is adopted here, but this time with static electric field applied on the direction of propagation of the projectile (oZ axis). We study the modifications of geometric and energetic parameters [Formation mechanism of endohedral He@C20H20] brought by different amplitudes of the applied field in both positive and negative of oZ direction. Just before encapsulation, when He is in the proximity of the cyclopentane ring, a dynamic effect of pulling still exists, and is proportional with the applied field. If the direction of the field is oriented from the projectile towards the cage (by convention, negative field) one sees an enhancement of the acceleration of the incident atom towards the cage. This is due to the depolarization of the HeC20H20 system, effect that, on one hand, minimizes the coulombic repulsion between the nuclei of the collision partners and on the other hand, increases the electron exchange from the cage to He. This study could be used to develop new experiments in which the probability of encapsulation of an outside atom to increase.
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