2007/02/23 by De‐en Jiang, De-en Jiang, Bobby G. Sumpter +1 · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Carbon nanotube #Chemical bond #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Dissociation (chemistry) #Electron #Electronic structure #Fermi level #Fullerene Chemistry and Applications #Geometry #Graphene #Graphene nanoribbons #Graphene research and applications #Materials science #Molecule #Nanotechnology #Organic chemistry #Physical chemistry #Physics #Quantum mechanics #Radical #Reactivity (psychology) #Zigzag #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.2715558
published as J. Chem. Phys. 126, 134701 (2007) (6 pages) · 24 pages, 9 figures
arxiv created 2007/02/23 · openalex publication_date 2007/04/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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. The authors 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.