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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-24 21:07 |
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Conference: Bucharest University Faculty of Physics 2012 Meeting
Section: Atomic and Molecular Physics; Astrophysics
Title:
Atomic and molecular hydrogen interaction on graphite surface
Authors:
M.BERCU
Affiliation:
University of Bucharest, Faculty of Physics, Atomistilor 405, Bucharest –Magurele,Romania, PO-Box MG-11, RO-77125
E-mail
mircea_bercu2@yahoo.com
Keywords:
Quantum calculations, Chemisorption, molecules physisorption, surface states.
Abstract:
The theory of H chemisorption and of H2 physisorption on graphite surface has novel applications in the fields of astrophysics, fusion reactors and nanotechnology. The development of large atomistic models requests high computational resources for ab-initio calculations. The trade off between efficiency and accuracy on quantum calculations imposes the investigation of the low time budget methods considering those approximations which keeps the main features of the hydrogen - graphite system. This work investigates the chemisorption of H and the physisorption of H2 on (0001) graphite basal plane by using an efficient approach based on intermediary neglect of differential overlap approximation using an energy rescaling procedure according to the coherence energy of graphite. H bonding energy of -563 meV was obtained in the case of relaxed surface model being confirmed by ab-initio calculations. Therewith the calculation on the physisorption of H2 molecule on graphite leads to the boding energy of -49.9 meV, in good agreement to the experimental value of -50.4meV considered as an average of the published experimental data.
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