石墨烯纳米颗粒之字形边缘的独特化学反应性
The unique chemical reactivity of a graphene nanoribbon's zigzag edge
摘要：
石墨烯纳米颗粒的锯齿形边缘具有独特的电子态，其接近费米能级并位于边缘碳原子处。我们研究这些锯齿形边缘网站的化学反应性，通过检查他们的反应能量与常见的自由基的第一性原理。引入边缘碳原子的“部分自由基”概念来表征其化学反应活性，并通过比较边缘自由基键与分子中类似键的离解能来验证这一概念的有效性.此外，通过将其与其他形式的sp2碳（包括石墨烯片、纳米管和扶手椅边缘的石墨烯纳米管）进行比较，进一步证明了扶手椅边缘的石墨烯纳米管的独特性。
英文摘要：
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their chemical reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
