Thermally Activated Reactions of Nitrobenzene at the Ge(100)-2 × 1 Surface
Thermally Activated Reactions of Nitrobenzene at the Ge(100)-2 × 1 Surface
复制标题
硝基苯在 Ge(100)-2 × 1 表面的热活化反应
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
S. Bent
中科院分区：
文献类型：
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作者：
Bonggeun Shong;S. Bent
硝基化合物在锗表面的吸附可作为理解界面氮氧化锗形成的模型系统。我们研究了超高真空条件下硝基苯在Ge(100)-2×1表面的吸附和热反应。红外光谱、X 射线光电子能谱、程序升温解吸实验与密度泛函理论计算相结合，用于阐明可能的产物结构及其相关反应机制。我们的研究表明，硝基苯最初形成 1,3-偶极环加成产物，其中 Ge(100) 表面二聚体为主要物质。在 300 K 时也会形成少量副产物。加热后，一些吸附物分子解吸，而一小部分吸附物经历氧原子插入表面，将其转化为三线态氮烯产物。比较讨论了硝基苯在 Ge 表面上的能量学和路径...
The adsorption of nitro compounds on the germanium surface serves as a model system for understanding the formation of interfacial germanium oxynitride. We have studied the adsorption and thermal reactions of nitrobenzene on the Ge(100)-2 × 1 surface under ultrahigh vacuum conditions. A combination of infrared spectroscopy, X-ray photoelectron spectroscopy, and temperature-programmed desorption experiments together with density functional theory calculations was used to elucidate possible product structures and their associated reaction mechanisms. Our study suggests that nitrobenzene initially forms a 1,3-dipolar cycloaddition product with a Ge(100) surface dimer as the major species. Minor side products are also formed at 300 K. Upon heating, some of the adsorbates molecularly desorb, while a fraction of the adsorbates undergo oxygen atom insertion into the surface, transforming them into triplet nitrene products. The energetics and pathways of nitrobenzene on the Ge surface are discussed in comparison ...