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Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
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10.1063/1.4742815
/content/aip/journal/jcp/137/6/10.1063/1.4742815
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4742815
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Top left: Coordinate system and W(100) unitary cell. The Cartesian reference frame is originated on a tungsten top surface atom (grey circles). Black circles represent nitrogen atoms. The plane perpendicular to the surface and containing the diagonal of the unit cell is highlighted. Top right and bottom: 2D cuts of the PES as a function of projectile altitude (Zp) and impact parameter (b) within the diagonal plane. The FPLEPS model and DFT (PW91,RPBE) calculations are compared. The thick black line indicates the zero energy level, taken as the N atom adsorption energy. Full lines (dashed lines) are positive (negative) isovalues, separated by 0.1 eV (0.2 eV), δ = 3.175 Å.

Image of FIG. 2.
FIG. 2.

2D cut of the FPLEPS PES as a function of the altitude of both the target (Zt) and projectile (Zp) for b = 1.09 Å impact parameter in the diagonal direction. The thick black line indicates the zero energy level, taken as the N atomic adsorption energy. Full lines (dashed lines) are positive (negative) and separated by 0.8 eV. Inset: Variation of the potential along the red line. Distances are in Å.

Image of FIG. 3.
FIG. 3.

Opacity maps of initial coordinates (x, y) of the projectile leading to the different exit channels: reflection (magenta dots), absorption (black dots), bound (cyan dots) and metastable (blue dots) HA formation, trapped molecules (green dots), and ER reactions (red dots) for 0.3 eV (left), 1.0 eV (center), and 2.6 eV (right) collision energy. The square represents the unitary cell in the center of which the nitrogen adatom is initially adsorbed. Distances are given in units of δ = 3.175 Å.

Image of FIG. 4.
FIG. 4.

Left: Cross sections for bound (bHA, circles), metastable (mHA, triangles) HA formation and ER reaction (squares). Right: Cross sections for trapped molecule formation (TM, circles), reflection (REF, triangles) and absorption (ABS, squares) as a function of the projectile energy.

Image of FIG. 5.
FIG. 5.

Eley–Rideal contributions. Left: Opacity map of initial coordinates (x, y) of the projectile leading to ER1 (dark yellow dots), located along the diagonal, and ER2 (dark cyan dots). The square represents the unitary cell. Right: Eley–Rideal recombination cross section (squares) decomposed in its ER1 (circles) and ER2 (triangles) contributions as a function of projectile energy.

Image of FIG. 6.
FIG. 6.

Opacity map of (x, y) positions of the target and projectile (left) and their altitude distribution (right) at first projectile's rebound for the ER1 (up) and ER2 (bottom) mechanisms. Projectile (target) contribution is displayed in color red (black). Distances are in Å.

Image of FIG. 7.
FIG. 7.

Overlapping of trajectories on the 2D representation of the PES of Fig. 1 for different collision energies: 0.1 eV (top), 0.5 eV (middle), and 0.6 eV (bottom). Impact parameters are uniformly sampled within the diagonal plane. All trajectories are integrated until the first bounce. Trajectories in red indicate the zones where ER reactions take place.

Image of FIG. 8.
FIG. 8.

Opacity maps of initial coordinates (x; y) of the projectile leading to the different exit channels: reflection (magenta dots), absorption (black dots), bound (cyan dots) and metastable (blue dots) HA formation, trapped molecules (green dots), and ER reactions (red dots) at different energies—1.0 eV (upper figures) and 2.6 eV (lower figures)—and temperatures: 300 K (left), 800 K (center), and 1500 K (right). The square represents the unitary cell the center of which the Nitrogen adatom is initially adsorbed. Distances are given in units of δ = 3.175 Å.

Image of FIG. 9.
FIG. 9.

Cross section for ER abstraction within the rigid surface model and the moving surface model at T s = 300, 800, and 1500 K as a function of collision energy.

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/content/aip/journal/jcp/137/6/10.1063/1.4742815
2012-08-14
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4742815
10.1063/1.4742815
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