Title of article
Structure of TiO2 surfaces: a molecular dynamics study
Author/Authors
Xilin Yin، نويسنده , , Ryuji Miura، نويسنده , , Akira Endou، نويسنده , , Isao Gunji، نويسنده , , Ryo Yamauchi، نويسنده , , Momoji Kubo ، نويسنده , , Andras Stirling، نويسنده , , Adil Fahmi، نويسنده , , Akira Miyamoto ، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
4
From page
199
To page
202
Abstract
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.
Keywords
molecular dynamics , Surface relaxations , TiO2 surfaces
Journal title
Applied Surface Science
Serial Year
1997
Journal title
Applied Surface Science
Record number
991921
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