Rare-gas Graphene-based materials Interactions

We are working on global potentials for the physisorption of rare-gas atoms on graphene and graphite, amenable for a variety of dynamics simulations. A model successfully used in other molecular systems based on an atom-bond pairwise formulation is used to represent the interactions between Rg (He, Ne, Ar, Kr) and the C-C bonds of the graphene sheet(s). The atom-graphene/graphite potential is further expanded in a Fourier series and it is found that, for an accurate representation of the interaction, only a small number of corrugation terms need to be added to the laterally averaged potential.

Our results compare well with previous calculations regarding well depths and equilibrium distances at different adsorption sites and, for graphite, the long-range dispersion coefficient C3. In addition, binding energies (eigenvalues of the laterally averaged potentials) are in a fairly good agreement with experimental determinations, providing further support for the reliability of the potentials.
The vesatility of our approach allows us to study the interactions not only of Rare gases but also other atoms, ions, and molecules. At the same time layers in diffrents positions or composition (within the carbon-carbon type substances) are also easily included.

Currently we are also working in the characterization of these substances through diffraction and also the effects of and possible use of graphene-type sheets as molecular filters.

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  • Global Potentials for the Interaction Between Rare Gases and Graphene-based Surfaces: An Atom-bond Pairwise Additive Representation. M. Bartolomei, E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pirani. J. Phys. Chem. C, (2013), 117, 10512−10522.

  • Penetration barrier of water through graphynes’ pores: First-principles predictions and force field optimization. Bartolomei, M., Carmona-Novillo, E., Hernández, M.I., Giorgi, G., Yamashita, K. Journal of Physical Chemistry Letters, 5 (2014) 751-755.