Structure of TiO 2 surfaces: A molecular dynamics study

Xilin Yin, Ryuji Miura, Akira Endou, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Molecular dynamics was used to investigate surface relaxations of the three titanium dioxide phases (rutile, anatase and brookite). Atoms with small coordination relax much more than bulk like atoms. They undergo vertical as well as lateral relaxations to compensate the missing bonds at the top layer. The driving force which determines the direction of the relaxation seems to be the improvement of local environments of top layer atoms.

Original languageEnglish
Pages (from-to)199-202
Number of pages4
JournalApplied Surface Science
Issue number3-4
Publication statusPublished - 1997 Oct


  • Molecular dynamics
  • Surface relaxations
  • TiO surfaces


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