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Title

Interaction and dynamic between rare gases and 2d layered materials

AuthorsCampos-Martínez, José ; Hernández, Marta I. ; Bartolomei, Massimiliano
Issue Date24-Sep-2019
Citation4th Workshop on Scattering of Atoms and Molecules from Surfaces (2019)
AbstractThe interaction of atoms and molecules with carbonaceous layered materials is a topic of interest both from a fundamental and a more applied points of view. We have been recently working on the construction of reliable global potential energy surfaces for these systems and their application in different dynamical processes. There is an ample literature in which these processes are studied by Molecular Dynamics (MD) simulations and/or approximate quantum models. In this contribution we report three-dimensional wave packet calculations to study the interaction potential between graphene and graphite with rare gas atoms as well as the transport of {4,3}^He atoms through a periodic rigid mebrane of graphdiyne -a novel material composed of nanopores at regular distances- and also through a holey graphene model (with a force-field based on simple Lennard- Jones interactions). A good agreement is found between approximate quantum models and present calculation for the case of graphdiyne, with a much more pronounced differences for the transmission through nanoporous graphene.
Description4th SAMS, Madrid, Spain, 24 -27 September 2019
URIhttp://hdl.handle.net/10261/212959
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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