2008/02/29 by Pekka Koskinen, Sami Malola, Hannu Häkkinen · 7 citations
Chemistry · Materials Science · Physics and Astronomy · #Atmosphere (unit) #Carbon Nanotubes in Composites #Chemical physics #Computer science #Condensed matter physics #Density functional theory #Electronic structure #Enhanced Data Rates for GSM Evolution #Fullerene Chemistry and Applications #Geometry #Graphene #Graphene research and applications #Hydrogen #Layer (electronics) #Materials science #Metastability #Nanotechnology #Passivation #Physics #Planar #Quantum mechanics #Zigzag #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.101.115502
published as Phys. Rev. Lett. 101, 115502 (2008) · 4 pages, 4 figures, 1 table
arxiv created 2008/08/08 · openalex publication_date 2008/09/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Planar reconstruction patterns at the zigzag and armchair edges of graphene were investigated with density-functional theory. It was unexpectedly found that the zigzag edge is metastable and a planar reconstruction spontaneously takes place at room temperature. The reconstruction changes electronic structure and self-passivates the edge with respect to adsorption of atomic hydrogen from a molecular atmosphere.