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.
Publisher Info:
Argonne National Lab., IL (United States)
Place of Publication:
Illinois
Provided By
UNT Libraries Government Documents Department
Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.
Descriptive information to help identify this article.
Follow the links below to find similar items on the Digital Library.
Description
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.
This article is part of the following collection of related materials.
Office of Scientific & Technical Information Technical Reports
Reports, articles and other documents harvested from the Office of Scientific and Technical Information.
Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.
Jellinek, J. & Guevenc, Z. B.Cluster-molecule systems: Analysis and tuning of the interaction potential,
article,
September 16, 1992;
Illinois.
(https://digital.library.unt.edu/ark:/67531/metadc1395195/:
accessed July 18, 2024),
University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu;
crediting UNT Libraries Government Documents Department.