Chimie Théorique Inorganique

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Carbon on the roll!

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Carbon on the roll!


Publication:
Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water
D. Erbahar, T. Susi, X. Rocquefelte, C. Bittencourt, M. Scardamaglia, P. Blaha, P. Guttmann, G. Rotas, N. Tagmatarchis, X. Zhu, A. P. Hitchcock, C. P. Ewels
Sci. Rep. 2016, 6, 35605


Abstract
C60 fullerene crystals may serve as important catalysts for interstellar organic chemistry. To explore this possibility, the electronic structures of free-standing powders of C60 and (C59N)2 azafullerenes are characterized using X-ray microscopy with near-edge X-ray adsorption fine structure (NEXAFS) spectroscopy, closely coupled with density functional theory (DFT) calculations. This is supported with X-ray photoelectron spectroscopy (XPS) measurements and associated core-level shift DFT calculations. We compare the oxygen 1s spectra from oxygen impurities in C60 and C59N, and calculate a range of possible oxidized and hydroxylated structures and associated formation barriers. These results allow us to propose a model for the oxygen present in these samples, notably the importance of water surface adsorption and possible ice formation. Water adsorption on C60 crystal surfaces may prove important for astrobiological studies of interstellar amino acid formation.


Publication:
Predicting experimentally stable allotropes: Instability of penta-graphene
C. P. Ewels, X. Rocquefelte, H. W. Kroto, M. J. Rayson, P. R. Briddon, M. I. Heggie
Proc. Natl. Acad. Sci. USA 2015, 112, 15609


Abstract
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.