Adsorption structure of 1,4-cyclohexadiene on Si(001)
Open Access
- 1 March 2002
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 116 (9), 3800-3804
- https://doi.org/10.1063/1.1448293
Abstract
The adsorption of 1,4-cyclohexadiene on the Si(001) surface is studied by first-principles density-functional calculations within the generalized gradient approximation. The “pedestal” structure where the two C=C double bonds react with different Si dimers is found to be more stable than the “upright” structure where only one of the two C=C bonds reacts with a Si dimer. However, the [2+2] cycloaddition reaction can easily form the upright structure but not the pedestal one. The latter structure can be obtained from the former through a high energy barrier of ∼0.95 eV, indicating a small reaction rate at room temperature. Our results provide the theoretical basis for the interpretation of recent low-energy electron diffraction and photoelectron spectroscopy data in which the upright structure was seen.This publication has 27 references indexed in Scilit:
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