Interaction of atomic hydrogen with silane molecules

Abstract

We have calculated energy barriers of chemical reactions between hydrogen atoms and silane molecules (SiH₄ and SiCl₄) in the framework of conventional transition-state theory based on density functional theory. By calculating the intrinsic reaction paths it is shown that two internal parameters are sufficient to describe the reactions. Corresponding potential energy surfaces (PES) have been derived for both reactions in terms of these two degrees of freedom. We have also performed molecular dynamics (MD) simulations of scattering processes between hydrogen atoms and silane molecules. Projection of the MD trajectories onto the PES's gives further insight into the underlying reaction mechanisms and reveals a fundamental difference between the two reactions.

Keywords:

• Chemical reactions
• Density functional theory
• Potential energy surface
• Molecular dynamics simulation

Acknowledgements

We acknowledge the support by the Deutsche Forschungsgemeinschaft (SFB 445 “Nanoparticles from the Gas Phase: Formation, Structure, Properties”).