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Reaction between graphene and hydrogen under oblique injection
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) (a) Geometry of the simulation domain and (b) definition of the incident angle (polar angle: θ, azimuthal angle: φ). The origin is set at the center of mass of the graphene sheet.

Image of FIG. 2.
FIG. 2.

(Color online) Snapshot of adsorption. The nearest carbon atom is pulled out of the graphene sheet.

Image of FIG. 3.
FIG. 3.

(Color online) Incident energy dependence of the adsorption, reflection, and penetration rates for vertical injection (θ = 0).

Image of FIG. 4.
FIG. 4.

(Color online) Reaction maps for φ = 0° with various values of θ and E in.

Image of FIG. 5.
FIG. 5.

(Color online) Plotting of impact points on a reaction map.

Image of FIG. 6.
FIG. 6.

(Color online) Potential energy contour plot in the y-z plane of two adjoining carbon atoms (a), (b). (c), (d) Trajectories of injected hydrogen atoms, where θ = 0°, for (c) E in = 0.5 eV and (d) E in = 1.0 eV.

Image of FIG. 7.
FIG. 7.

(Color online) Trajectories of hydrogen atoms with incident energies (a) E in = 5 eV and (b) E in = 7 eV.

Image of FIG. 8.
FIG. 8.

(Color online) Trajectories with incident energy E in = 25 eV.

Image of FIG. 9.
FIG. 9.

(Color online) Incident energy dependence of (a) reflection, (b1) penetration, and (c) adsorption rates with different values of θ. The graph (b2) shows the penetration rate with respect to the vertical component of incident energy, i.e., E incos2 θ.

Image of FIG. 10.
FIG. 10.

(Color online) Trajectories of incident hydrogen atoms with E in = 1.0 eV for polar angles of θ = 0°, 20°, 40°, 60°, and 80°.

Image of FIG. 11.
FIG. 11.

(Color online) Trajectories and reaction maps with θ = 20° and E in = 0.5 eV.

Image of FIG. 12.
FIG. 12.

(Color online) (a) Potential energy contour plot with incident angle α. (b) The maximum height of the potential barrier on each line at angle α.

Image of FIG. 13.
FIG. 13.

(Color online) Trajectories of hydrogen atoms for θ = 80° and E in = 5 eV.

Image of FIG. 14.
FIG. 14.

Six-fold rotational symmetry and mirror symmetry of a six-membered ring. The gray and white triangles having central angles of 30° indicate the relation in mirror symmetry.

Image of FIG. 15.
FIG. 15.

(Color online) θ-dependence of the reaction rates (a) E in = 3 eV and (b) E in = 25 eV for several azimuthal angles φ. Reaction maps are also shown for θ = 60°.

Image of FIG. 16.
FIG. 16.

(Color online) Shape of adsorption site.

Image of FIG. 17.
FIG. 17.

(Color online) Trajectories of the incident hydrogen atoms when E in = 100 eV for various polar angles θ. Contour plots of the potential energy are overlaid. The energy range of the contour plots is from 0 eV to 100 eV.

Image of FIG. 18.
FIG. 18.

(Color online) (a) φ-dependence of the penetration rate for various values of θ. (b) Reaction maps for θ = 60° and various values of φ.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reaction between graphene and hydrogen under oblique injection