Classical studies of shock wave-induced desorption for model adsorbates

Journal Article · Sun Dec 01 04:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.472898· OSTI ID:399771

Dzegilenko, F N ^[1]; Uzer, T ^[2]; Herbst, E ^[3]

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1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)
2. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
3. Departments of Physics and Astronomy, The Ohio State University, Columbus, Ohio 43210 (United States)

The classical trajectory approach has been used to study the shock wave-induced desorption of a model triatomic linear adsorbate from a variety of model surfaces to which it is weakly adsorbed. The branching fraction among intact adsorbate desorption, fragmentation, and desorption with fragmentation has been analyzed as a function of shock wave energy, Debye frequency of the lattice, and the frequency and dissociation energy of the weak terminal interadsorbate bond. In general, fragmentation (with or without desorption) was observed to dominate over intact desorption. The results are explained partially in terms of resonances between low frequency adsorbate modes and the Debye frequency of the lattice. In addition, no evidence was found for a bottleneck in intact desorption which would allow the desorbing molecule to remain internally cold. {copyright} {ital 1996 American Institute of Physics.}

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 399771
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
BRANCHING RATIO
CHEMICAL BONDS
CLASSICAL MECHANICS
DESORPTION
ELECTRONIC STRUCTURE
LASER-RADIATION HEATING
LATTICE PARAMETERS
MOLECULAR STRUCTURE
SHOCK WAVES
SURFACE REACTIONS