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

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

2007-04-16

arxiv.org/abs/0704.2036v1

Physics

Condensed Matter

Materials Science

8 pages, 13 figures

Scientific paper

10.1103/PhysRevB.76.085402

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid H$_2$CO$_3$ and propane C$_3$H$_8$ 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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