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DFT study of NH3 dissociation on Si(1 1 1)-7 × 7. The role of intermolecular interactions

✍ Scribed by Ricardo M. Ferullo; Silvia A. Fuente; Patricia G. Belelli; Norberto J. Castellani


Book ID
118501323
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
603 KB
Volume
601
Category
Article
ISSN
0039-6028

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The adsorption of NO on the Si(1 1 1)-7 Â 7 surface has been investigated by means of hybrid density functional (B3LYP) cluster model calculations. It is shown that both monomeric and dimeric adspecies can be formed upon NO adsorption. The monomeric adspecies adopt bent configurations with the N-end