The isomeric effect on the adjacent Si dimer didechlorination of trans and iso-dichloroethylene on Si(100)-2×1
Literature Information
Qiuju Zhang, Bo Li, Qinghong Yuan, Baihai Li, Zhifeng Liu, Liang Chen
The dechlorination processes of isomers trans and iso-dichloroethylene (iso-DCE) on Si(100)-2×1 were investigated from first principles, to ascertain the isomeric effect on the adjacent Si dimer di-dechlorination of DCE on Si(100)-2×1. By comparing the feasible adspecies and their reaction barriers between trans and cis-DCE on Si(100)-2×1, we found that the isomeric effect of trans-DCE is negligible, which explained the similar C 1s peak locations in the X-ray photoelectron spectroscopy (XPS) experiment. In contrast, iso-DCE undergoes a more complicated reaction process, although the adjacent Si dimer di-dechlorination is still the dominant mechanism. Among the initial competitive reactions involving intra-, inter-cycloaddition and single C–Cl cleavage, the barrierless intra-cycloaddition is the most favorable reaction and precludes the single dechlorination that yields the mono-σ structure. Subsequent di-dechlorination undergoes a three-step reaction to yield the final product intra-dimer tetra-σ. In addition, the ionization energies of C 1s and Cl 2s electrons were calculated for the tentative assignment of the peaks observed in XPS.
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![(3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure (3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure](https://static.chemtradehub.com/structs/538/53800-21-8-9f18.webp)

