Relaxation of hot atoms following H2 dissociation on a Pd(111) surface

Journal of Chemical Physics

Volumn 122, Issue 21, 2005, Pages

  Pineau, N ^a   Busnengo, H F ^b   Rayez, J C ^a   Salin, A ^a  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b INSTITUTO DE FÍSICA ROSARIO   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL THEORY; ENERGY RELAXATION; HOT ATOMS; INTERACTION POTENTIALS;

DISSOCIATION; ENERGY DISSIPATION; HEATING; HYDROGEN; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PALLADIUM; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACES; THERMAL EFFECTS;

RELAXATION PROCESSES;

EID: 21344469450     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924550     Document Type: Article

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27. Two factors modify slightly the initial energy in this procedure. sid As the internuclear distance is finite s2.25 Åd when the dissociation dynamics is ended, the six-dimensional s6Dd H2/Pds111d potential is not strictly equivalent to the sum of the two 3D H/Pd potentials. This produces, on average, a jump of 50 meV in energy, i.e., less than 10% of the average total energy at dissociation. siid For a finite temperature, the substrate atoms are not at their equilibrium position, which modifies the H/surface interaction with respect to the rigid surface.
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