Dynamics of dissociative chemisorption:/Si(111)-(2×1)
- 23 August 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 71 (8) , 1276-1279
- https://doi.org/10.1103/physrevlett.71.1276
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.
Keywords
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