Speaker
Mukul Dhiman
(MSME University Gustav Eiffel, Paris)
Description
We have performed a full sticking dynamics of H atom on graphenic surface using mixed quantum classical dynamics. These dynamics calculations are parametrized using DFT-VdW-rvv10 functional to obtain potential and phonon modes.
Using this dynamics, for the first time, we have shown the H atom being chemisorbed and physorbed at the same time.
In the astrophysical context, our results show that at grain temperature of 10K and small initial energy of H atom, the H atom is predominately physisorbed in the v = 1 vibrational state.
Authors
Mukul Dhiman
(MSME University Gustav Eiffel, Paris)
Sabine Morriset
(ISMO University Paris saclay CNRS France)
