Hydrogen Sticking Dynamics on Graphene Surface using Hybrid Trajectories
Overview & Synopsis
The H sticking on graphene is to be investigated using Hybrid TRAJectory (HyTRAJ), trajectory-based quantum method. A single potential with well-defined barrier, physisorption and chemisorption well is to be obtained and the study of phonon vibrational modes using PWSCF method in Quantum Espresso. In this method, we have included the multi-phonon exchange, and we are in process of doing the dynamics.
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Document Information
| Document Title | Hydrogen Sticking Dynamics on Graphene Surface using Hybrid Trajectories |
|---|---|
| Author / Organization | M Dhiman, S Morisset, N Rougeau, D Lauvergnat |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2024 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-148493 |
| Original Source Link | Visit Source Page on hal.science » |