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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 2:07 |
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Conference: Bucharest University Faculty of Physics 2021 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications
Title:
Structure of a hydrogen cluster inside of the dodecahedrane molecular cage
Authors:
Nicoleta-Claudia JERCA; 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
claudyanicol901@yahoo.com
Keywords:
dodecahedrane; ab initio; cluster; pressure; compression ;hydrogen
Abstract:
The study aims at investigating the geometries of a cluster of hydrogen atoms confined in the dodecahedrane C20H20. The theoretical analysis is based on ab initio quantum calculations at STO-3G level of approximation. The investigation focuses on calculating the geometries of the encapsulated hydrogen atoms while one of the cage’s normal modes of vibration, called “breathing mode”, is imposed. The expanded cage, in which the hydrogen atoms tend to arrange as separate molecules with hexagonal symmetry, is compressed. It is observed that, during compression, the geometrical arrangement of the encapsulated atoms changes into a regular hexagon and then, into a 3D crystalline structure. Also, the potential energy distribution inside the cage is calculated. Then, a force is derived and with it, the pressure is calculated. The order of magnitude found is around a few hundreds of GPa. It is suggested by the geometry of the atoms and by the order of magnitude of the pressure, that a transition from a molecular hydrogen into a metallic form may be observed during the compression of the dodecahedrane.
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