Structure of TiO2 surfaces

A molecular dynamics study

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

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)199-202
Number of pages4
JournalApplied Surface Science
Volume119
Issue number3-4
Publication statusPublished - Oct 1997

Fingerprint

Molecular dynamics
molecular dynamics
Atoms
Titanium dioxide
Surface relaxation
atoms
titanium oxides
anatase
rutile
titanium dioxide

Keywords

  • Molecular dynamics
  • Surface relaxations
  • TiO surfaces

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics

Cite this

Yin, X., Miura, R., Endou, A., Gunji, I., Yamauchi, R., Kubo, M., ... Miyamoto, A. (1997). Structure of TiO2 surfaces: A molecular dynamics study. Applied Surface Science, 119(3-4), 199-202.

Structure of TiO2 surfaces : A molecular dynamics study. / Yin, Xilin; Miura, Ryuji; Endou, Akira; Gunji, Isao; Yamauchi, Ryo; Kubo, Momoji; Stirling, A.; Fahmi, Adil; Miyamoto, Akira.

In: Applied Surface Science, Vol. 119, No. 3-4, 10.1997, p. 199-202.

Research output: Contribution to journalArticle

Yin, X, Miura, R, Endou, A, Gunji, I, Yamauchi, R, Kubo, M, Stirling, A, Fahmi, A & Miyamoto, A 1997, 'Structure of TiO2 surfaces: A molecular dynamics study', Applied Surface Science, vol. 119, no. 3-4, pp. 199-202.
Yin X, Miura R, Endou A, Gunji I, Yamauchi R, Kubo M et al. Structure of TiO2 surfaces: A molecular dynamics study. Applied Surface Science. 1997 Oct;119(3-4):199-202.
Yin, Xilin ; Miura, Ryuji ; Endou, Akira ; Gunji, Isao ; Yamauchi, Ryo ; Kubo, Momoji ; Stirling, A. ; Fahmi, Adil ; Miyamoto, Akira. / Structure of TiO2 surfaces : A molecular dynamics study. In: Applied Surface Science. 1997 ; Vol. 119, No. 3-4. pp. 199-202.
@article{482641e1ee3740de941053ed6079ebdc,
title = "Structure of TiO2 surfaces: A molecular dynamics study",
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, TiO surfaces",
author = "Xilin Yin and Ryuji Miura and Akira Endou and Isao Gunji and Ryo Yamauchi and Momoji Kubo and A. Stirling and Adil Fahmi and Akira Miyamoto",
year = "1997",
month = "10",
language = "English",
volume = "119",
pages = "199--202",
journal = "Applied Surface Science",
issn = "0169-4332",
publisher = "Elsevier",
number = "3-4",

}

TY - JOUR

T1 - Structure of TiO2 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, A.

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

M3 - Article

VL - 119

SP - 199

EP - 202

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

IS - 3-4

ER -