Theory of Adsorption and Desorption ofMolecules on the Si(111)-surface
- 22 December 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 79 (25) , 5078-5081
- https://doi.org/10.1103/physrevlett.79.5078
Abstract
The physics of adsorption and desorption of molecules on the Si(111)- surface is investigated through first-principles density functional theory calculations. The calculated adsorption and desorption energy barriers are 0.8 and 2.4 eV, respectively. The process of adatom backbond breaking is identified as the fundamental microscopic mechanism determining the adsorption energy barrier and the kinetic energy of the desorbed molecule. These results shed light on controversial experimental findings for this classic surface–molecule system.
Keywords
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