| Abstract
| - The initial and subsequent surface reaction mechanisms of 1,3-cyclohexadiene on the Si(100)-2×1 surface were theoretically explored, focusing on the possible first-neighbor interactions. Five differentinitial reaction channels leading to nine different surface products were identified, confirming previousexperimental reports of inter-dimer structures. Among the nine identified products, five of these surfaceproducts are new species that have not previously been reported. Potential energy surface studies revealthat the net reaction barriers within a given channel are very small, indicating that the final productdistributions within that channel are determined by thermodynamics. On the other hand, thermalisomerizations between different channels are not expected to occur easily. Therefore, the surface productdistributions among the five different channels are more likely to be determined by kinetics. As a result,understanding the relationships among the available reaction channels both kinetically and thermodynamically is essential for properly interpreting the experimental results. The current study shows that thesubsequent surface chemical reactions of unsaturated initial surface products are strongly coupled withthe first-neighbor interactions.
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