Abstract
We study the adsorption structure of 1,5-cyclooctadiene on the Si(001) surface using density-functional theory. The ``bridge'' structure where the two $\mathrm{C}=\mathrm{C}$ double bonds react with different Si dimers is found to be significantly more stable than the ``upright'' structure where only one of the two $\mathrm{C}=\mathrm{C}$ bonds reacts with a Si dimer. These two structures exhibit drastically different features in the simulated scanning tunneling microscopy (STM) image for adsorbed molecules: for the upright structure a single bright-spot image due to an unreacted $\ensuremath{\pi}$ bond is predicted, whereas the bridge structure produces two bright-spot images. The result of the bridge structure is in good agreement with STM data, and therefore both the energetics and STM image support the bridge structure rather than the upright one.
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