Predicting experimentally stable allotropes: Instability of penta-graphene

Christopher P. Ewels (1) , Xavier Rocquefelte (2) , Harold W. Kroto (3) , Mark J. Rayson (4) , Patrick R. Briddon (5) , Malcolm I Heggie (4)

1 IMN - Institut des Matériaux Jean Rouxel
2 ISCR - Institut des Sciences Chimiques de Rennes
3 UF - University of Florida [Gainesville]
4 UNIS - University of Surrey
5 UoN - University of Newcastle [Australia]

In recent years, a plethora of theoretical carbon allotropes have been proposed, none of which has been experimentally isolated. We discuss here criteria that should be met for a new phase to be potentially experimentally viable. We take as examples Haeckelites, 2D networks of sp2-carbon–containing pentagons and heptagons, and “penta-graphene,” consisting of a layer of pentagons constructed from a mixture of sp2- and sp3-coordinated carbon atoms. In 2D projection appearing as the “Cairo pattern,” penta-graphene is elegant and aesthetically pleasing. However, we dispute the author’s claims of its potential stability and experimental relevance

Keywords: allotropes; Haeckelite; Modeling; nanocarbon; penta-graphene

Domains: Chemical Sciences

Christopher P. Ewels, Xavier Rocquefelte, Harold W. Kroto, Mark J. Rayson, Patrick R. Briddon, et al.. Predicting experimentally stable allotropes: Instability of penta-graphene. Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (51), pp.15609-15612. ⟨10.1073/pnas.1520402112⟩. ⟨hal-01240650⟩