Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects

Details Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects

2012-01-19

arxiv.org/abs/1201.4014v1

Physics

Chemical Physics

19 pages, 13 figures, 3 tables

Scientific paper

Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several surface sites and at a hollow site for atoms B, C, N, O, F, and Ne atoms. Graphene is modeled by large planar polycyclic aromatic hydrocarbons and the convergence of both energy barriers and deformation curves with increasing size of these hydrocarbons is investigated. Effective energy curves are summarized for the atoms under consideration in three different interaction regimes realized different geometrical constraints. In addition to the bare graphene model, the interaction between low-Z atoms and 100% hydrogenated coronene as a model for graphane is also investigated. The barriers range from 5 eV (1 eV = 1.602 x 10-19 J) for H to 20 eV for Ne. Facilitation of the permeation by temporary chemical bonding is observed for O and C and for B and Be when interacting with hydrogenated coronene.

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