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

Abstract

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.

8 pages, 13 figures

References in corpus (2)

• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Cited by in corpus (3)

• Influence of van der Waals forces on the adsorption structure of benzene on silicon
• Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study
• Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method