Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

5-2005

Journal or Book Title

Journal of the American Chemical Society

Volume

127

Issue

23

First Page

8485

Last Page

8491

DOI

10.1021/ja050568d

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 different initial reaction channels leading to nine different surface products were identified, confirming previous experimental reports of inter-dimer structures. Among the nine identified products, five of these surface products are new species that have not previously been reported. Potential energy surface studies reveal that the net reaction barriers within a given channel are very small, indicating that the final product distributions within that channel are determined by thermodynamics. On the other hand, thermal isomerizations between different channels are not expected to occur easily. Therefore, the surface product distributions 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 the subsequent surface chemical reactions of unsaturated initial surface products are strongly coupled with the first-neighbor interactions.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 127 (2005): 8485, doi:10.1021/ja050568d. Copyright 2005 American Chemical Society.

Copyright Owner

American Chemical Society

File Format

application/pdf

Included in

Chemistry Commons

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