Year: 2010
Type: article
Abstract: 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 ${N}_{s}/N$ ($N$---total number of atoms and ${N}_{s}$ is number of edge atoms). For the HOMO-LUMO gap the trends are more complex and include also the topology of the edges.
Source: Physical Review B
Authors: A. Kuc, T. Heine, G. Seifert
Institutions: Constructor University, Technische Universität Dresden
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1481288367