Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

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....

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Bibliographic Details
Published in:Physical Review B
Main Authors: Johnston, Karen, Nieminen, Risto M.
Other Authors: Perustieteiden korkeakoulu, School of Science, Teknillisen fysiikan laitos, Department of Applied Physics, Aalto-yliopisto, Aalto University
Format: Article in Journal/Newspaper
Language:English
Published: American Physical Society (APS) 2007
Subjects:
Physics
polymers
semiconductors
surfaces
adhesion
Carbonic acid
Online Access:https://aaltodoc.aalto.fi/handle/123456789/17283
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, H2CO3, and propane, C3H8, 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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