Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, Vol. 76, no 16, 161402- p.Article in journal (Other academic) Published
We have calculated the electronic structure and the x-ray absorption (XA) spectrum of a hydrogenated single graphite plane, in order to simulate recent experimental results on hydrogenated single wall carbon nanotubes (SWCNT) as well as hydrogenated graphene. We find that the presence of H induces a substantial component of sp3 bonding and as a result the and * components to the electronic structure vanish. We have calculated a theoretical x-ray absorption spectrum using a multiband version of the Mahan-Nozières–De Dominicis theory. By making a fitting of the XA signal of C atoms that have H attached to them and C atoms without H in the vicinity we obtain a good representation of the experimental data and we can draw the conclusion that in the experiments [A. Nikitin et al., Phys. Rev. Lett. 95, 225507 (2005)] some 35–50 % H have been absorbed in the SWCNT.
Place, publisher, year, edition, pages
2007. Vol. 76, no 16, 161402- p.
IdentifiersURN: urn:nbn:se:uu:diva-16316DOI: 10.1103/PhysRevB.76.161402ISI: 000250620600018OAI: oai:DiVA.org:uu-16316DiVA: diva2:44087