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Adsorption and reaction of N2H4 on Si(1 0 0)-2 × 1: A computational study with single- and double-dimer cluster models by Jeng-Han Wang; M.C. Lin is a Physics and Astronomy article available to read on EtoBox.

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We have studied the adsorption and decomposition of N 2 H 4 on Si(1 0 0)-2 • 1 surface using the hybrid density functional B3LYP method with Si 9 H 12 and Si 15 H 16 as single and double surface dimer models for cluster calculations, respectively. We also compared the energetic results with slab calculations using density functional theory with the generalized gradient approximation. The result of our single-dimer surface model calculation shows that the activation energy for the dissociative adsorption of N 2 H 4 producing 2NH 2 (a), 29.6 kcal/mol, is higher than that for the dissociative adsorption giving N 2 H 3 (a) + H(a), 5.3 kcal/mol although the overall exothermicity of the former process, 97 kcal/ mol, is considerably higher than that of the latter, 56 kcal/mol. Both processes occur via the stable N 2 H 4 (a) intermediate formed with 23.7 kcal/mol adsorption energy. The result of our calculation with the double-dimer surface model reveals that the activation energies for the aforementioned processes are somewhat lower than the single-dimer surface for either one or two N 2 H 4 molecules, but with a similar trend. The energies of stable species predicted by the slab model ca

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Author

Jeng-Han Wang; M.C. Lin

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0039-6028)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)