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Sticking and desorption of hydrogen on graphite: A comparative study of different models
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10.1063/1.3565446
/content/aip/journal/jcp/134/11/10.1063/1.3565446
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565446

Figures

Image of FIG. 1.
FIG. 1.

Stuck state-resolved populations as a function of time at 10 K (upper frame) and 300 K (lower frame). The initial state corresponds to an hydrogen atom described by a Gaussian wavepacket centered at z = 50 a.u. and E = 7 meV average energy. The energy uncertainty is 0.9 meV. The labels of the populations are the quantum numbers of the states considered : v = 0, 1, or 2 describes the motion of the stuck H-atom perpendicular to the surface, and g/e refers to the ground or excited mode parallel to the surface. Lines: CCWP results, line-points: RDM results.

Image of FIG. 2.
FIG. 2.

Individual sticking probabilities at 10 and 300 K as a function of the collision energy obtained from CCWP. The initial state is a wavepacket centered at z = 50 a.u. with a 0.9 meV energy uncertainty. The quantum numbers of the populated states are defined in the caption of Fig. 1.

Image of FIG. 3.
FIG. 3.

Total sticking probabilities at 10 and 300 K as a function of collision energy. Different models are compared: connected filled circles: RDM; blue continuous lines: CCWP; empty circles: EH; red lines: PT. At 10 K, EH is not shown because it is almost indistinguishable from PT results. Also, at 10 K, RDM (connected filled circles) and CCWP results (plain line) for a flat surface (no diffraction) are also shown.

Image of FIG. 4.
FIG. 4.

Desorption at 300 K. Upper frame: population remaining in the initial state as a function of time. Each line color corresponds to a different initial stuck state. Lower frame: Total stuck population, defined as the sum over the populations of all the bound states of the system (v = 0 − 4,g + v = 0,e), as a function of time. Each line color corresponds to a different initial stuck state. Lines: corrected CCWP results, see text for the correction procedure. Line-points: RDM results.

Image of FIG. 5.
FIG. 5.

Individual populations in different stuck states, for v = 0 − 1,g initial states. Surface temperature is 300 K. Lines: corrected CCWP results, line-points: RDM results.

Image of FIG. 6.
FIG. 6.

Same as Fig. 5 for v = 0,e and v = 2,g initial states.

Tables

Generic image for table
Table I.

Resonant state energies and their lifetimes obtained from solution of Eq. (11). Energies of approximate separable states are also shown. These states are obtained by neglecting the coupling between the diffraction states and they can be labeled by quantum numbers which are approximate for the resonant states. The first one v describes vibration of the H atom with respect to the surface, the second one corresponds to the diffraction state g or e.

Generic image for table
Table II.

Time constants for exponential decay of the initial state (from modified CCWP results) and total trapped populations (from RDM results). Four different initial states are considered, labeled by the approximate quantum numbers v and g/e describing motion perpendicular and parallel to the surface, respectively. Surface temperature is 300 K.

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/content/aip/journal/jcp/134/11/10.1063/1.3565446
2011-03-18
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Sticking and desorption of hydrogen on graphite: A comparative study of different models
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565446
10.1063/1.3565446
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