English, Article edition: EFFECT OF RELAXATION ON THE ENERGETICS AND STRUCTURE OF ANATASE TiO2 (101) SURFACE XIN-GUO MA; CHAO-QUN TANG; XIAO-HUA YANG

User activity

Share to:
 
Bookmark: http://trove.nla.gov.au/version/84419
Physical Description
  • article
Language
  • English

Edition details

Title
  • EFFECT OF RELAXATION ON THE ENERGETICS AND STRUCTURE OF ANATASE TiO2 (101) SURFACE
Author
  • XIN-GUO MA
  • CHAO-QUN TANG
  • XIAO-HUA YANG
Physical Description
  • article
Notes
  • A systematic study of unrelaxed and relaxed surface characters on the TiO2 (101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find that O2c atoms have an inward relaxation of 0.012 Ã… and Ti5c atoms have an outward relaxation of 0.155 Ã… by taking a 24-layer slab with 5 Ã… vacuum width to consider the atomic relaxations, in good agreement with other theoretical values. The slab thickness has significant effect on the quality of band structure and density of states, and 24-layer slab is sufficient to present the electronic properties of TiO2 (101) surface. Atomic relaxations result in a large transfer of surface charges from outermost layer to inner layer, and the surface bonds have a rehybridization, which makes the ionization reduce and the covalence increase; we believe that it causes the surface bond shorten. A fine analysis of band structure and density of states of the TiO2 (101) surface shows that the surface relaxation induces the transformation from semi-metallic to semiconducting characteristic.
  • Anatase, TiO2, surface relaxation, electronic structure, DFT
  • RePEc:wsi:srlxxx:v:13:y:2006:i:06:p:825-831
Language
  • English
Contributed by
OAIster

Get this edition

  • Set up My libraries

    How do I set up "My libraries"?

    In order to set up a list of libraries that you have access to, you must first login or sign up. Then set up a personal list of libraries from your profile page by clicking on your user name at the top right of any screen.

  • All (1)
  • Unknown (1)
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.
None of your libraries hold this item.

User activity


e.g. test cricket, Perth (WA), "Parkes, Henry"

Separate different tags with a comma. To include a comma in your tag, surround the tag with double quotes.

Be the first to add a tag for this edition

Be the first to add this to a list

Comments and reviews

What are comments? Add a comment

No user comments or reviews for this version

Add a comment