Cluster-molecule systems [electronic resource] : Analysis and tuning of the interaction potential
- Washington, D.C. : United States. Dept. of Energy, 1992.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- Pages: (6 pages) : digital, PDF file
- Additional Creators:
- Argonne National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- The interaction (modelled by a LEPS potential) of a D[sub 2] molecule with an icosahedral Ni[sub 13] cluster is mapped and analyzed in the form of equipotential contour plots. The topological features of the map correlate with the energetic and dynamical characteristics of the dissociative adsorption of the molecule on the cluster, which were extracted from quasiclassical trajectory simulations. A modification of the LEPS potential used originally is introduced. It brings the calculated reactivity of the cluster into agreement with the experimental data.
- Published through SciTech Connect.
6. international symposium on small particles and inorganic clusters, Chicago, IL (United States), 16-22 Sep 1992.
Jellinek, J.; Guevenc, Z.B.
- Funding Information:
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