Journal ArticleDOI
Molecular-orbital studies of transition- and noble-metal clusters by the self-consistent-field-Xα scattered-wave method
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This article is published in Physical Review B.The article was published on 1976-02-15. It has received 248 citations till now. The article focuses on the topics: Field (physics) & Molecular orbital.read more
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Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters
TL;DR: In this article, the SCC-DV-Xα molecular orbital method was applied to metal clusters and the numerical basis functions were utilized in the present calculations, and it was proved that the self-consistent charge (SCC) approximation to the SCF method gives accurate orbital energies.
Book ChapterDOI
The Influence of Particle Size on the Catalytic Properties of Supported Metals
Michel Che,Carroll O. Bennett +1 more
TL;DR: In this article, the authors address the question of below which particle size the metallic properties are lost and the practical ways of producing metals with particle sizes around the critical value calculated above.
Journal ArticleDOI
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters.
Journal ArticleDOI
Surface and bulk properties of Cu–ZSM-5 and Cu/Al2O3 solids during redox treatments. Correlation with the selective reduction of nitric oxide by hydrocarbons
TL;DR: In this article, the redox properties of Cu ions implanted in ZSM-5 and supported on Al2O3, catalysts active in the selective reduction of NO by hydrocarbons such as propane, are investigated.
Journal ArticleDOI
Use of one‐electron theory for the interpretation of near edge structure in K‐shell x‐ray absorption spectra of transition metal complexes
TL;DR: In this paper, the authors reported the results of multiple scattered wave SCF X-alpha calculations of the one-electron cross section for K-shell photoabsorption in the molecular complexes MoO4−−, CrO4+−, and MoS4−+−.