DFT and TB study of the geometry of hydrogen adsorbed on graphynes (Articolo in rivista)

Type
Label
  • DFT and TB study of the geometry of hydrogen adsorbed on graphynes (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/0953-8984/26/38/385301 (literal)
Alternative label
  • Lee, Hunpyo; Koo, Jahyun; Capone, Massimo; Kwon, Yongkyung; Lee, Hoonkyung (2014)
    DFT and TB study of the geometry of hydrogen adsorbed on graphynes
    in Journal of physics. Condensed matter (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Lee, Hunpyo; Koo, Jahyun; Capone, Massimo; Kwon, Yongkyung; Lee, Hoonkyung (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 26 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 38 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Konkuk University; Consiglio Nazionale delle Ricerche (CNR); International School for Advanced Studies; Kangwon National University (literal)
Titolo
  • DFT and TB study of the geometry of hydrogen adsorbed on graphynes (literal)
Abstract
  • Using density-functional calculations (DFT) and a tight-binding model, we investigate the origin of distinct favorable geometries which depend on the type of graphyne used. The change in the H geometry is described in terms of the tuning of the hopping between sp(2)-bonded C atoms and sp-bonded C atoms hybridized with the H atoms. We find that the different preferred geometry for each type of graphyne is associated with the electronic effects due to different symmetries rather than a steric effect minimizing the repulsive interaction between the H atoms. The band gaps are significantly tuned as the hopping varies, except in alpha-graphyne, in agreement with the result of our previous DFT study (Koo J et al 2013 J. Phys. Chem. C 117 11960). Our model can be used to describe the geometry and electronic properties of hydrogenated graphynes. (literal)
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