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 metastabl...
| Published in: | Physical Review B |
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| Main Authors: | , |
| Format: | Article in Journal/Newspaper |
| Language: | unknown |
| Published: |
2007
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| Subjects: | |
| Online Access: | https://strathprints.strath.ac.uk/45567/ https://doi.org/10.1103/PhysRevB.76.085402 |
| 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. |
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