Adsorption structure of 1,4-cyclohexadiene on Si(001)
- Adsorption structure of 1,4-cyclohexadiene on Si(001)
- Cho, JH; Oh, DH; Kim, KS; Kleinman, L
- Date Issued
- AMER INST PHYSICS
- 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 similar to0.95 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. (C) 2002 American Institute of Physics.
- Article Type
- JOURNAL OF CHEMICAL PHYSICS, vol. 116, no. 9, page. 3800 - 3804, 2002-03-01
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