Polymer adhesion

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastabl...

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Bibliographic Details
Published in:Physical Review B
Main Authors: Johnston, Karen, Nieminen, Risto M.
Other Authors: Department of Applied Physics, Aalto-yliopisto, Aalto University
Format: Article in Journal/Newspaper
Language:English
Published: 2007
Subjects:
Carbonic acid
Online Access:https://aaltodoc.aalto.fi/handle/123456789/31178
https://doi.org/10.1103/PhysRevB.76.085402
Description
Summary:The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak. Peer reviewed

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