Dresden 2006 – wissenschaftliches Programm
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O: Oberflächenphysik
O 14: Poster session I (Adsorption, Epitaxy and growth, Phase transitions, Surface reactions, Organic films, Electronic structure, Methods) (sponsored by Omicron Nanotechnology GmbH)
O 14.14: Poster
Montag, 27. März 2006, 18:00–21:00, P2
Ab initio study of the functionalization stability of the H:Si(001) surface — •Alessandra Catellani1,2, Clotilde S. Cucinotta2,3, Andras Stirling4,5, Alice Ruini2,3, 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 — 4Department of Chemistry and Applied Biosciences, ETHZ, Lugano, CH — 5Chemical Research Center, Budapest, H-1525, Hungary
We performed finite-temperature ab initio simulations of water interaction with the functionalized H:Si(001) surface, within the metadynamics approach. Since most of the relevant technological treatments of hybrid systems are performed in wet ambient conditions, this study provides an estimate of the stability of different possible functionalization schemes. In order to understand the role of competing hydrophobic fragments, and probe different chemical environments and bonding properties, we concentrated on the cases of Si-C and Si-O-C bonded monolayers at different coverages: we provide trends as a function of the molecule parameters.