TY - JOUR
T1 - Structure of TiO 2 surfaces
T2 - A molecular dynamics study
AU - Yin, Xilin
AU - Miura, Ryuji
AU - Endou, Akira
AU - Gunji, Isao
AU - Yamauchi, Ryo
AU - Kubo, Momoji
AU - Stirling, Andras
AU - Fahmi, Adil
AU - Miyamoto, Akira
PY - 1997/10
Y1 - 1997/10
N2 - 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.
AB - 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.
KW - Molecular dynamics
KW - Surface relaxations
KW - TiO surfaces
UR - http://www.scopus.com/inward/record.url?scp=0031251092&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031251092&partnerID=8YFLogxK
U2 - 10.1016/S0169-4332(97)00207-9
DO - 10.1016/S0169-4332(97)00207-9
M3 - Article
AN - SCOPUS:0031251092
SN - 0169-4332
VL - 119
SP - 199
EP - 202
JO - Applied Surface Science
JF - Applied Surface Science
IS - 3-4
ER -