@article{Erbahar D._Susi T._Rocquefelte X._Bittencourt C._Scardamaglia M._Blaha P._Guttmann P._Rotas G._ Tagmatarchis N._Zhu X._et al._2016, title={Spectromicroscopy of C60 and azafullerene C59 N: Identifying surface adsorbed water}, volume={6}, ISSN={2045-2322}, archiveLocation={Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο}, url={https://hdl.handle.net/10442/16980}, DOI={10.1038/srep35605}, abstractNote={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 C59 N, 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 C 60 crystal surfaces may prove important for astrobiological studies of interstellar amino acid formation.}, journal={Scientific Reports}, publisher={Nature Publishing Group}, author={Erbahar D. and Susi T. and Rocquefelte X. and Bittencourt C. and Scardamaglia M. and Blaha P. and Guttmann P. and Rotas G. and Tagmatarchis N. and Zhu X. and et al.}, year={2016} }