We report the first simulation of a surface chemical reaction performed with the ab initio molecular dynamics approach. A set of trajectories with different initial conditions has been generated for single Cl2 molecules impinging on the Si(111)-2X1 surface with incident translational energy of 1 eV. We observe a high probability of dissociation, triggered by active sites on the pi-bonded chains, and accompanied by a large surface response and local rehybridization effects.
Dynamics of dissociative chemisorption: Cl2/Si(111)-(2×1) / DE VITA, Alessandro; I., Štich; M., Gillan; M., Payne; L., Clarke. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 71:(1993), pp. 1276-1279. [10.1103/PhysRevLett.71.1276]
Dynamics of dissociative chemisorption: Cl2/Si(111)-(2×1)
DE VITA, ALESSANDRO;
1993-01-01
Abstract
We report the first simulation of a surface chemical reaction performed with the ab initio molecular dynamics approach. A set of trajectories with different initial conditions has been generated for single Cl2 molecules impinging on the Si(111)-2X1 surface with incident translational energy of 1 eV. We observe a high probability of dissociation, triggered by active sites on the pi-bonded chains, and accompanied by a large surface response and local rehybridization effects.Pubblicazioni consigliate
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