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

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3306-3312
Number of pages7
JournalCarbon
Volume47
Issue number14
DOIs
Publication statusPublished - 2009 Nov 1

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

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