The optimized geometric structure of the (0001) surface of α-Fe 2O3

Xiaolei Zhang, Junjiao Zhang, Changqing Dong, Dalong Jiang, Yongping Yang

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

1 Citation (Scopus)

Abstract

A tridimensional model of α-Fe2O3 and models of (0001) and (1102) surfaces on it were built. Then the structural optimization of the (0001) surface was presented which explored the influence of the system scale and the terminal surface configuration. Four different models including two different system scale structures (MODEL□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) were analyzed in this paper. It was concluded that the boundary effect was more important in a smaller system in the structure optimization. And the Fe-terminated was more stable than the O-terminated structure which was agreed with the experiences, this structural model can be used in further work including the monatomic adsorption/desorption and the chemical reactions on this surface.
Original languageEnglish
Title of host publication2009 International Conference on Sustainable Power Generation and Supply
Place of PublicationPiscataway, NJ
PublisherIEEE
ISBN (Print)9781424449347
DOIs
Publication statusPublished - 4 Dec 2009

Keywords

  • Α-FeO
  • (0001) surface
  • DFT
  • geometric structure
  • optimization

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