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Elementary processes of H2 plasma-graphene interaction: A combined molecular dynamics and density functional theory study
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10.1063/1.4794375
/content/aip/journal/jap/113/11/10.1063/1.4794375
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/11/10.1063/1.4794375
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Initial CMD simulation cell. An H atom is injected 4 A above a single-layer graphene sheet at 0 K containing 160 C atoms with x- and y-PBCs.

Image of FIG. 2.
FIG. 2.

(a) CMD potential energy curves for a 25 eV H impinging on a graphene surface at 0 K. Curves are shown for H impacts on top site T (plain), bridge site B (dashed) and hollow site H (dotted). Inset: Potential energy curves for H impinging on a top site T with various incident energies (25, 2, and 0.8 eV). A stable chemisorption site can be found around 1.11 A above the surface. (b). CMD (top) versus static DFT (bottom) energy calculations as a function of H height for impacts on top (plain), bridge (dashed), and hollow (dotted) locations. DFT static calculations are consistent with high energy CMD runs (25 eV) since in that case the substrate atoms do not have time to relax.

Image of FIG. 3.
FIG. 3.

CMD potential energy curve for a 0.8 eV H impinging on a top-site C atom of a graphene surface at 0 K. Full relaxation of the surface after C-H bond formation is followed during 25 ps. Corresponding snapshots show the surface evolution at (a) 0 ps (b) 0.01 ps, and (c) 25 ps. Inset: Static potential energy curves for H impinging on fixed C atoms if (plain) C is sp2-bonded and (dash) C is sp3-bonded (fixed at his equilibrium position for stable chemisorption, 0.61 A above the graphene plane)

Image of FIG. 4.
FIG. 4.

Static CMD (thin-black) versus static DFT (thick-blue) energy calculations as a function of H height for H impinging in the vicinity of a monovacancy on graphene at former top (plain), bridge (dashed) and hollow (dotted) locations.

Image of FIG. 5.
FIG. 5.

CMD (black curves) versus static DFT (blue symbols) energy calculations as a function of H height for atomic H impinging on a GNR initially at 0 K and relaxed for 100 ps. Curves are shown for H impacts on ZZ-edge (plain-triangle), AC-edge (dashed-squared) and central (dotted) carbon atoms. DFT static calculations are consistent with high energy CMD runs (25 eV) since in that case the substrate atoms do not have time to relax.

Image of FIG. 6.
FIG. 6.

Comparison between CMD potential energy curves for a 5 eV single H monomer impinging on a top site C atom (thick) and for the 3 dimer configuration: the orthodimer (dotted), the metadimer (dashed), and the paradimer (plain).

Image of FIG. 7.
FIG. 7.

Comparison between CMD potential energy curves for 1 eV (plain) and 5 eV (dotted) gas-phase H impinging on a H atom already chemisorbed on the graphene surface. Snapshots illustrate the surface evolution for the 1 eV case and show how the two H reactants recombine to form a volatile H2 molecule.

Image of FIG. 8.
FIG. 8.

Influence of H incident energy and graphene surface temperature on adsorption (black), reflection (red), and penetration (blue) probabilities from CMD statistical calculations of atomic H impinging normally to the surface at random locations.

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/content/aip/journal/jap/113/11/10.1063/1.4794375
2013-03-18
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Elementary processes of H2 plasma-graphene interaction: A combined molecular dynamics and density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/11/10.1063/1.4794375
10.1063/1.4794375
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