Journal article · Preprint article
First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark1
Department of Physics, Technical University of Denmark2
Section for Structural Engineering, Department of Civil Engineering, Technical University of Denmark3
Department of Civil Engineering, Technical University of Denmark4
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H-2, O, O-2, N-2, CO, CO2, and H2O, respectively.
In addition to the well known hydrogen passivated armchair and zigzag edges, we find the edges saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation of the zigzag edge by oxygen leads to the formation of metallic states strictly localized on the oxygen atoms. Finally, the vibrational spectrum of the hydrogen- and oxygen-passivated ribbons are calculated and compared.
| Language: | English |
|---|---|
| Year: | 2010 |
| ISSN: | 1550235x , 10980121 and 01631829 |
| Types: | Journal article and Preprint article |
| DOI: | 10.1103/PhysRevB.82.195411 |
| ORCIDs: | Thygesen, Kristian Sommer and Jacobsen, Karsten Wedel |
