http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48339
Understanding adsorption of hydrogen atoms on graphene (Articolo in rivista)
- Type
- Label
- Understanding adsorption of hydrogen atoms on graphene (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Alternative label
Casolo, S.; Lovvik, O. M.; Martinazzo, R.; Tantardini, G. F. (2009)
Understanding adsorption of hydrogen atoms on graphene
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Casolo, S.; Lovvik, O. M.; Martinazzo, R.; Tantardini, G. F. (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- DOI: 10.1063/1.3072333 (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Titolo
- Understanding adsorption of hydrogen atoms on graphene (literal)
- Abstract
- Adsorption of hydrogen atoms on a single graphite sheet (graphene) has
been investigated by first-principles electronic structure means,
employing plane-wave based periodic density functional theory. A 5 X 5
surface unit cell has been adopted to study single and multiple
adsorptions of H atoms. Binding and barrier energies for sequential
sticking have been computed for a number of configurations involving
adsorption on top of carbon atoms. We find that binding energies per
atom range from similar to 0.8 to similar to 1.9 eV, with barriers to
sticking in the range 0.0-0.15 eV. In addition, depending on the number
and location of adsorbed hydrogen atoms, we find that magnetic
structures may form in which spin density localizes on a root 3 X root
3R30 degrees sublattice and that binding (barrier) energies for
sequential adsorption increase (decrease) linearly with the
site-integrated magnetization. These results can be rationalized with
the help of the valence-bond resonance theory of planar pi conjugated
systems and suggest that preferential sticking due to barrierless
adsorption is limited to formation of hydrogen pairs. (c) 2009 American
Institute of Physics. (literal)
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