Abstract Evidence of a role of frontier orbital symmetry, in the adsorption process of diiodobenzene on MoS2(0001), appears in the huge differences in the rate of adsorption between 1,3-diiodobenzene, 1,2-diiodobenzene and 1,4-diiodobenzene isomers on MoS2. Experiments indicate that the rate of adsorption of 1,3-diiodobenzene on MoS2(0001) is much greater than that of the 1,2-diodobenzene and 1,4-diiodbenzene isomers. As the differences in calculated diiodobenzene isomer-MoS2 system adsorption energies and electron affinities are negligible, frontier orbital symmetry appears to play a significant role in diiodobenzene adsorption on MoS2(0001). The experimental and theory results, in combination, suggest that a rehybridization requirement, forced by frontier orbital symmetry, comes at a cost of a reduced sticking coefficient. With the introduction of defects, which lower the adsorption site symmetry at the MoS2(0001) surface, the rate of 1,3-diiodobenzene adsorption on MoS2(0001) decreases, while the rates of 1,2-diodobenzene adsorption significantly increases.

中文翻译：

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前线轨道对称性在二碘苯吸附在 MoS2(0001) 上的重要性

摘要 1,3-二碘苯、1,2-二碘苯和1,4-二碘苯之间的吸附速率存在巨大差异，证明了前沿轨道对称性在二碘苯在MoS2(0001)上的吸附过程中的作用。 MoS2 上的异构体。实验表明，1,3-二碘苯在MoS2(0001)上的吸附速率远大于1,2-二碘苯和1,4-二碘苯异构体的吸附速率。由于计算出的二碘苯异构体-MoS2 系统吸附能和电子亲和力的差异可以忽略不计，因此前沿轨道对称性似乎在二碘苯在 MoS2(0001) 上的吸附中起重要作用。实验和理论结果相结合，表明由前沿轨道对称性强制的再杂交要求是以降低粘附系数为代价的。