Dresden 2006 – scientific programme
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O: Oberflächenphysik
O 32: Adsorption IV
O 32.4: Talk
Thursday, March 30, 2006, 12:00–12:15, TRE Phys
Ab initio study of chemisorption reaction of Carboxylic group on Hydrogenated Silicon — •Alessandra Catellani1,2, Clotilde S. Cucinotta2,3, Alice Ruini2,3, Marilia J. Caldas4,2, and Elisa Molinari2,3 — 1CNR-IMEM, Parco Area delle Scienze 37a, 43010 Parma, Italy — 2CNR-INFM National Center on nanoStructures and bioSystems at Surfaces (S3), Via Campi 213a, 41100 Modena, Italy — 3Dipartimento di Fisica, Universita’ di Modena e Reggio Emilia, Via Campi 213a, 41100 Modena, Italy — 4Instituto de Fisica, Univsersidade de Sao Paulo, Cidade Universitaria, 05508-900 Sao Paulo, Brazil
We studied the reactivity of the dihydrogenated Si(001) surface exposed to propionic acid [1]. The NEB method has been applied to predict energy barriers for chemisorption through the diverse O atoms pertaining to the -COOH group; the different paths to double Si-O bond formation are compared, and discussed in the light of grafting probability and functionalization stability.
[1] C. S. Cucinotta, A. Ruini, M. J. Caldas, and E. Molinari, J. Phys. Chem. B 108, 17278 (2004).