Abstract
We report the first simulation of a surface chemical reaction performed within the ab initio molecular dynamics approach. A set of trajectories with different initial conditions has been generated for single molecules impinging on the Si(111)-2×1 surface with incident translational energy of 1 eV. We observe a high probability of dissociation, triggered by active sites on the π-bonded chains, and accompanied by a large surface response and local rehybridization effects.
- Received 1 February 1993
DOI:https://doi.org/10.1103/PhysRevLett.71.1276
©1993 American Physical Society