Cross sections (in Å2) for bound (bHA, circles), metastable (mHA, triangles) HA formation, and ER reaction (squares) obtained within a static surface model.
Distribution of ER trajectories simulation time as a function of temperature. The initial kinetic energy of the incident atoms is 1.0 eV.
Polar plot of the angular distribution of N2 formed molecules for different surface temperatures and a collision energy of the projectile atom: E p = 1.0 eV. Each distribution is normalized to unity.
Distributions of the total final energy, E T , (rotation + vibration + translation) of the N2 molecules for different collision energies of the projectile atom: E p = 1.0 eV (left) and E p = 2.6 eV (right) and for T = 0, 800, 1500 K. The maximum available final energy, , is indicated for each plot by a vertical line, which corresponds to the static surface model case. Lines are drawn to guide the eye.
Rotational (up) and vibrational (down) distributions of the formed N2 molecules for different kinetic energies of the projectile atom: E p = 1.0 eV (left) and E p = 2.6 eV (right). Each distribution is normalized to 1. The results are shown for different surface temperatures, as indicated. Lines are drawn to guide the eye.
Mean projectile kinetic energy as a function of trajectories integration time at various surface temperature for an initial kinetic energy of 1.0 eV.
Comparison between the projectile-surface energy transfer calculated using a simple collision modified Baule model (empty circles) and the results of the QCT simulations (plain square). Red lines indicate the maximum energy available for the formed molecule if no energy exchange with the surface is allowed.
(a) Potential energy (Z p , b) 2D-cut along the diagonal plane highlighted on the upper right panel where the coordinate system and W(100) unitary cell are presented. The Cartesian reference frame is originated on a Tungsten top surface atom (grey circles). Black circles represent nitrogen atoms. Z p and Z t stand, respectively, for the altitude of the projectile and the target atom. The parameter b is defined as the impact parameter. δ = 3.175 Å. Boltzmann thermal averaged (Z p , b) 2D-cut potentials for T = 800 (b) and 1500 K (c). Black lines correspond to zero energy isovalues (projectile atom at the infinite of the surface), red lines are positive values of the potentials, and blue dotted lines are negative values. The bold dotted lines encircle the most attractive regions of the potentials.
Exit channels cross sections (in Å2) for static and moving surface models (T = 0, 300, 800, 1500 K) at two collision energies E p = 1.0 and 2.6 eV.
Energetics of direct ER reactions as a function of temperature. All energies of the table are given in eV.
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