Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory

Karen Johnston, Andris Gulans, Tuukka Verho, Martti J. Puska

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9 Citations (Scopus)
54 Downloads (Pure)

Abstract

Several dissociated and two nondissociated adsorption structures of the phenol molecule on the Si(001)-(2X1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed structures and adsorption energies are obtained and it is found that the dissociated structures are energetically more favorable than the nondissociated structures. However, the ground state energies alone do not determine which structure is obtained experimentally. To elucidate the situation core level shift spectra for Si 2p and C 1s states are simulated and compared with experimentally measured spectra. Several transition barriers were calculated in order to determine, which adsorption structures are kinetically accessible. Based on these results we conclude that the molecule undergoes the dissociation of two hydrogen atoms on adsorption.

Original languageEnglish
Article number235428
Number of pages9
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume81
Issue number23
DOIs
Publication statusPublished - 21 Jun 2010

Keywords

  • exchange
  • state
  • dissociative behaviour
  • augmented-wave method
  • generalized gradient approximation
  • behavior
  • hydrogen
  • benzenes
  • SI(100) surface
  • correlation-energy

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