STRUCTURE OF TIO2 SURFACES - A MOLECULAR-DYNAMICS STUDY

Authors
YIN XL MIURA R ENDOU A GUNJI I YAMAUCHI R KUBO M STIRLING A FAHMI A MIYAMOTO A
Citation
Xl. Yin et al., STRUCTURE OF TIO2 SURFACES - A MOLECULAR-DYNAMICS STUDY, Applied surface science, 119(3-4), 1997, pp. 199-202
Citations number
8
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
119
Issue
3-4
Year of publication
1997
Pages
199 - 202
Database
ISI
SICI code
0169-4332(1997)119:3-4<199:SOTS-A>2.0.ZU;2-8
Abstract
Molecular dynamics was used to investigate surface relaxations of the three titanium dioxide phases (rutile, anatase and brookite). Atoms wi th small coordination relax much more than bulk like atoms. They under go vertical as well as lateral relaxations to compensate the missing b onds at the top layer. The driving force which determines the directio n of the relaxation seems to be the improvement of local environments of top layer atoms. (C) 1997 Elsevier Science B.V.