Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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Physical Review B, Volume 76, issue 8, pp. 1-8
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, 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.Description
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Johnston, K & Nieminen, R M 2007, 'Polymer adhesion : First-principles calculations of the adsorption of organic molecules onto Si surfaces', Physical Review B, vol. 76, no. 8, 085402, pp. 1-8. https://doi.org/10.1103/PhysRevB.76.085402