| |
 |
UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 1:44 |
 |
|
|
|
Conference: Bucharest University Faculty of Physics 2024 Meeting
Section: Atomic and Molecular Physics. Astrophysics. Applications. Optics, Spectroscopy, Plasma and Lasers
Title:
Investigating High-Pressure Behavior of Hydrogen Atoms Encapsulation in a Dodecahedrane Cage. A Molecular Dynamics Study
Authors:
Izabela GÎJGĂ, Leonard GEBAC
Affiliation:
Faculty of Physics, University of Bucharest, 405 Atomistilor street, Magurele, RO-077125, România
E-mail
izabela.gijga@gmail.com
Keywords:
dodecahedrane cage, high-pressure hydrogen, metallic hydrogen, hydrogen encapsulation
Abstract:
An investigation of the encapsulation of six hydrogen atoms has been conducted using ab initio molecular dynamics simulations within the density functional theory (DFT) approximation. By expanding the configuration of the cage with a scaling factor of 1.2 at the beginning of the simulation, the cage then compresses, entering a radial breathing mode (RBM), which is a special radial symmetry normal vibration mode. The evolution of the H6@C20H20 system under the influence of the aforementioned radial symmetry normal vibration mode is thoroughly examined. Various geometric, energetic, and thermodynamic parameters, as well as the correlation between several physical quantities of interest, have been analyzed. Notably, it has been observed that the compression of the exterior dodecahedrane cage causes the compression of the encapsulated hydrogen atoms, with the interior system undergoing several structural modifications, which have been analyzed by monitoring the volume change of the H6 system’s structural configuration. Furthermore, extreme pressures, in the range of hundreds of GPa, have been observed during the compression process. Therefore, for every timestep, the H6 system explores a significant region of the hydrogen phase diagram, which is of high interest in high-pressure hydrogen physics. This theoretical/computational approach could open new ways of obtaining hydrogen at high densities, further advancing the search for metallic hydrogen.
|
|
|
|