Geometrical indications of adsorbed hydrogen atoms on graphite producing star and ellipsoidal like features in scanning tunneling microscopy images: Ab initio study

Mohammad Khazaei, Mohammad Saeed Bahramy, Ahmad Ranjbar, Hiroshi Mizuseki, Yoshiyuki Kawazoe

研究成果: Article査読

24 被引用数 (Scopus)

抄録

Recent scanning tunneling microscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM simulations, we have found that the model with three hydrogen atoms, in which the hydrogen atoms are symmetrically placed on the graphene sheet in an equilateral triangle, encompassing a complete hexagon ring of carbon atoms, reproduces the experimentally observed starlike STM patterns. Additionally, we confirm that an ortho-hydrogen pair is the configuration corresponding to the ellipsoidal images. These calculations reveal that when the hydrogen pairs are in the same orientation, they are energetically more stable.

本文言語English
ページ(範囲)3306-3312
ページ数7
ジャーナルCarbon
47
14
DOI
出版ステータスPublished - 2009 11 1

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

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