Experimental and theoretical studies of adsorption of CH3{radical dot} on α-Fe2O3 (0 0 0 1) surfaces

Xiaoyan Ma, Li Liu, Jianjian Jin, Peter C. Stair, Donald E. Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


Experimental and theoretical studies of adsorption of methyl on hematite (0 0 0 1) were carried out using a novel source of the methyl radicals, TPD, AES, QMS, LEED and density functional theory. The crystal surface was not very well characterized experimentally, due to the possible co-existence of several phases and tendency to form magnetite overlayers. Thus observed weak methyl adsorption could be tentatively assigned to defect sites. DFT pseudopotential supercell band structure calculations on clean and adsorbed idealized surfaces predict that the partially oxidized "ferryl structure" has largest adsorption energy, and that regular sites could also adsorb methyl radicals. Embedded-cluster models were used to extract local bonding information and details of electronic structure.

Original languageEnglish (US)
Pages (from-to)2874-2885
Number of pages12
JournalSurface Science
Issue number14
StatePublished - Jul 15 2006


  • Adsorption sites
  • DFT
  • Hematite
  • Methyl radical

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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