Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces
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© 2007 American Physical Society (APS). This is the accepted version of the following article: Johnston, Karen & Nieminen, Risto M. 2007. Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces. Physical Review B. Volume 76, Issue 8. 085402/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.76.085402, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.085402.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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2007
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en
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085402/1-8
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Physical Review B, Volume 76, Issue 8
Abstract
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.Description
Keywords
polymers, semiconductors, surfaces, adhesion
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Citation
Johnston, Karen & Nieminen, Risto M. 2007. Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces. Physical Review B. Volume 76, Issue 8. 085402/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.76.085402.