Title:
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Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces
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Author:
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Torras Costa, Juan; Ricart Pla, Josep Manel; Vilarrubias, Pere; Fraxedas, J.
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Other authors:
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Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
Abstract:
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Structural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32 cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one when considering the unrelaxed surface. The stability increases about 14 kcal/mol when relaxation of the surface is allowed. Further research has been carried out using a reduced cluster model (SigH i2) at the ab initio Hartree-Fock level of calculation. Results confirm the increase of stability of the relaxed system. At this level, the binding energy is 90 kcal/mol for the unrelaxed surface and the stabilization when the surface is relaxed is of about 20% with respect to the non-relaxed surface. |
Subject(s):
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-Àrees temàtiques de la UPC::Enginyeria química -Chemisorption -Silver -Absorció (Físico-química) |
Rights:
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Document type:
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Article - Published version Article |
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