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Dynamical core-hole...
Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene
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- Wessely, Ola (författare)
- Uppsala universitet,Fysiska institutionen
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- Sanyal, Biplab (författare)
- Uppsala universitet,Fysiska institutionen
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- Eriksson, Olle (författare)
- Uppsala universitet,Fysiska institutionen
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(creator_code:org_t)
- 2007
- 2007
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 76:16, s. 161402-
- Relaterad länk:
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http://link.aps.org/...
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visa fler...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Physics
- Fysik
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