First principles calculation of prepairing mechanism for H2 desorption from Si(100)−2×1
- 15 July 1995
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (3), 1232-1234
- https://doi.org/10.1063/1.469834
Abstract
Density functional calculations show that H2 desorption from Si(100)−2×1 via a ‘‘prepaired’’ state is consistent with energetic and dynamic measurements. The corresponding adsorption process is discussed and comparisons are made to earlier theoretical studies.Keywords
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