Numerous sulfur functional groups (35) attached to the edges of armchair graphene nanoribbons are investigated through the use of quantum mechanical calculations. Results for the band structure, formation energy, charge transfer, total hydrophilicity index, and electronic bandgaps are shown. The thiophene‐like functional group proved to be the most energetically stable, followed by the pyrrolic‐N‐sulfide. Typically, the sulfurized functional groups pulled out electrons from the ribbon, promoting p‐type doping. Ferromagnetic semiconducting behavior is found in thioketone, pyrrolic‐N‐sulfide, thiopyran‐like dioxide, and N‐thionyl aniline functional groups. Results for the valence band maximum and conduction band minimum energies demonstrate that thiopyran‐like dioxide is energetically favorable to remove spin‐down electrons, whereas thioketone is energetically favorable to catch spin‐down electrons. This fact gives insight into future spin‐dependent electrochemistry studies on functionalized graphite materials. Results for lithium adsorption demonstrate that the donated charge by lithium and interatomic distance between Li and the functional groups are strongly dependent on the nature of the functional group.

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含硫官能团的扶手椅石墨烯纳米带的边缘化学：对自旋相关电化学的理解

通过量子力学计算研究了附着在扶手椅石墨烯纳米带边缘的许多硫官能团（35）。显示了带结构，形成能，电荷转移，总亲水性指数和电子带隙的结果。像噻吩这样的官能团被证明是能量上最稳定的，其次是吡咯-N-硫化物。通常，硫化官能团会从碳带中抽出电子，从而促进p型掺杂。在硫代酮，吡咯-N-硫化物，硫吡喃样二氧化物和氮中发现铁磁半导体行为亚硫酰苯胺官能团。价带最大和导带最小能量的结果表明，类似硫吡喃的二氧化物在能量上有利于除去自旋向下的电子，而硫酮在能量上有利于捕获自旋向下的电子。这一事实使我们对功能化石墨材料的未来自旋依赖性电化学研究有了深入的了解。锂吸附的结果表明，锂所提供的电荷和Li与官能团之间的原子间距离强烈依赖于官能团的性质。