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Title:
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Cluster analysis of 4 day back trajectories arriving in the Barcelona Area (Spain) from 1997 to 2002
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Author:
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Jorba Casellas, Oriol; Pérez, Carlos; Rocadenbosch Burillo, Francisco; Baldasano Recio, José María
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Other authors:
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Universitat Politècnica de Catalunya. Departament de Projectes d'Enginyeria; Universitat Politècnica de Catalunya. Departament de Teoria del Senyal i Comunicacions |
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Abstract:
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Structural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one when consideringthe unrelaxed surface. The stability increases about 14 kcal/mol when relaxation of the surface is allowed. Further researchhas been carried out using a reduced cluster model (SigH i2) at the ab initio Hartree-Fock level of calculation. Resultsconfirm the increase of stability of the relaxed system. At this level, the binding energy is 90 kcal/mol for the unrelaxedsurface and the stabilization when the surface is relaxed is of about 20% with respect to the non-relaxed surface. |
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Publication date:
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2012-05-11 |
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Subject(s):
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Àrees temàtiques de la UPC::Enginyeria electrònica i telecomunicacions
Àrees temàtiques de la UPC::Enginyeria química
Signal theory (Telecommunication)
Chemical vapor deposition
Chemisorption
Absorció (Físico-química)
Senyal, Teoria del (Telecomunicació) |
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Rights:
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Open Access |
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Document type:
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Article |
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