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On modeling chemisorption processes with metal cluster systems II. Model atomic potentials and site specificity of N atom chemisorption on Pd(111)

✍ Scribed by Harrell Sellers

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
686 KB
Volume
178
Category
Article
ISSN
0009-2614

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✦ Synopsis

We present a convenient method of treating bulk metal atoms that are distant from the chemisorption site in ab initio MO calculations and present example calculations for S and N chemisorption on Pd( 11 I ). We present additional RECP Hartree-Fock+ PT2 calculations on the N-Pd( 1 I I ) system in an effort to provide a more reliable estimate of the perpendicular stretching force constant than our previous value. Our best estimate for the nitrogen perpendicular stretching force constant is 2.638 mdyn/ A. Our Pd( 111 )-S results indicate that the use of model atomic potentials can be an economical way of accounting for the effect of metal atoms not directly involved in the chemisorption site.

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On modeling chemisorption processes with
On modeling chemisorption processes with metal cluster systems: H, O, N and S on the Pd(111) plane
✍ Harrell Sellers 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 677 KB

We have applied the Stockholm rule to obtain stable binding energies for sulfur to clusters of up to 22 palladium atoms at the RECP Hartree-Fock+second-order perturbation theory (PT2) level in order to judge which clusters are suitable to be used in modeling atomic chemisorption. Using a suitable mo