2010/02/23 by Agnieszka Kuc, Thomas Heine, Gotthard Seifert
Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Graphene research and applications #Molecular Junctions and Nanostructures #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.81.085430
published as Phys. Rev. B 81, 085430, 2010 · published in PRB, 18 pages, 9 figures
openalex publication_date 2010/02/23 · arxiv created 2013/02/05 · arxiv updated 2013/02/27 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The structures, cohesive energies, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density-functional-based tight-binding level. Polyacenelike and honeycomblike graphene nanoflakes were chosen as the topological limit structures. The influence of unsaturated edge atoms and dangling bonds on the stability is discussed. Our survey shows a linear trend for the cohesive energy as function of Ns/N (N---total number of atoms and Ns is number of edge atoms). For the HOMO-LUMO gap the trends are more complex and include also the topology of the edges.