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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 17:44 |
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Conference: Bucharest University Faculty of Physics 2022 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
The encapsulation of Ne inside dodecahedrane molecular cage
Authors:
Alexandru-Ionut NICULESCU; Mihaela-Alina MUNTEANU; Leonard GEBAC
Affiliation:
University of Bucharest, Faculty of Physics, Department of Structure of Matter, Earth and Atmosphere Physics, Astrophysics, 405 Atomistilor Street, Magurele, Ilfov
E-mail
nicualexandru2000@gmail.com
Keywords:
molecular cage; dodecahedrane; molecular dynamics; ab initio
Abstract:
A fulleren is a molecule that presens mutiple special caracteristics, such as a hight degree of symmetry and a sphere like structure. The property that holds the most value for us, regarding the conducted simulations, is the cage like structure thus, these molecules may be found in capsule like roles for various other smaller element for various amount of time. For our simulation C20H20 was used as a capsule and the neon atom as a projectile. For this investigation, multiple programs for molecular dynamics and various types of calculus where used. For our simulations the ab initio molecular dynamic simulation type was used as well as the STO-3G function base set. The fist task was to determine a static potential. 37 position where chosen for the neon atom, inside and outside the cage, in order to find the hight of the potential barrier the neon aton needed to pass in order to enter inside the cage. By knowing the value of the potential barrier we can determin the aproximative cinetic energy needed the penetration to happen. The obtained reference speed is aprox 217 A/ps. It is now possible to search for the incapsulation speed interval using dynamic simulations. This interval was found to be between 227A/ps and 280 A/ps. Following this, we picked a value for the speed to further our investigation; the value 250 A/ps was thus chosen. A 10000 step long simulation was runned, in which the neon oscillates many times insede the cage, thus, the total energy of the sistem can be analized. This value varies within asmall interval and such we can deduce that the sistem is stable for the chosen time frame. Up next, multiple other aspects where investigated such as the rotational energy, the electric dipol or the translational energy of the cage, all with respect to time.
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