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 ,
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.
