Figure 1

Schematic geometry of a H projectile impacting normally onto a graphene target. The data points show the energy transferred to the recoil C atom, emphasized by a circle, as a function of the initial energy of the projectile, for an impact parameter of 0.25 Å along the C-C bond. Electronic excitations, considered in TDDFT and ignored in BO simulations, are important beyond $\approx 100\mathrm{eV}$ H impact energy.Reuse & Permissions

Figure 2

Energy transferred to the graphene target following the impact of an energetic H atom for the impact geometry used in Fig. 1. (a) TDDFT-MD and BO-MD results for the total energy transferred to the target, shown by the solid lines, are compared to the kinetic energy uptake by the carbon atoms in the target, given by the dashed lines. (b) Energy transferred into the electronic degrees of freedom only. TDDFT-MD simulation results for impacts in the center of the hexagon and in the C-C bond with an impact parameters of 0.25 Å are given by the dotted lines. An estimated average over the surface, shown by the solid line, is compared to ZBL results of the semiempirical code TRIM [27], shown by the dashed line.Reuse & Permissions

Figure 3

Time evolution of the Kohn-Sham energy eigenvalues during the collision of a H atom with graphene. The normal impact of the H atom with an initial kinetic energy of 3 keV occurred at the center of a hexagon. After the collision, the H atom lost 20 eV of its initial kinetic energy.Reuse & Permissions