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

Johnston, K. and Nieminen, R.M. (2007) Polymer adhesion : first-principles calculations of the adsorption of organic molecules onto Si surfaces. Physical Review B: Condensed Matter and Materials Physics, 76 (8). 085402. ISSN 1098-0121 (https://doi.org/10.1103/PhysRevB.76.085402)

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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.

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