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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 2:14 |
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Conference: Bucharest University Faculty of Physics 2021 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
Encapsulation of Li inside dodecahedrane
Authors:
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
munteanualina38@gmail.com
Keywords:
molecular cage; dodecahedrane; molecular dynamics; ab initio
Abstract:
Fullerenes are molecules that present a great interest because of their unique structure and excellent properties. The most fascinating thing about these molecules is the capacity to encapsulate other atoms or clusters and transport them to the affected area and release them there. The present work investigates the formation mechanism of the endohedral system Li@C20H20. This theoretical study is based on ab initio molecular dynamics simulations at the level of approximation 6-31G. The static potential energy of interaction is calculated in the approximation of a fixed cage. It is observed that by launching the lithium atom with a kinetic energy almost equal to the height of the potential energy barrier, the incident atom is captured inside the molecular cage, which could represent a visual representation of a tunneling process in which the kinetic energy necessary to penetrate a potential barrier is less than the barrier height. Also, an algorithm to extract and to calculate the dynamic energies exchanged in the interaction is presented. It is observed that with the increase of the initial kinetic energy of the lithium atom, its minimum value of the kinetic energy is found at smaller values of the distance between the center of the pentagonal entry ring and the lithium atom. In addition, it is suggested that the radius of the pentagonal side is increasing slower in proportion to the initial kinetic energy of the lithium atom.
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