We study the adsorption of cyclopentene on the Si(001) surface by first-principles density-functional calculations within the generalized-gradient approximation. At low coverages cyclopentene molecules favor adsorption on alternate Si dimers rather than on neighboring dimers along a dimer row, because of the repulsive hydrogen-hydrogen interaction between adsorbed molecules. Once such adsorption completely fills the surface, further adsorption occurs via a ``three-atom'' intermediate state with some energy barriers. Based on the energetics of various adsorption configurations we present a simple picture for the adsorption of cyclopentene on Si(001).
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Cho et al. (2001) studied this question.
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