Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

被引：16

作者：

Elliott, SD ^{[1
]}

Bates, SP

机构：

[1] Univ Dublin Trinity Coll, Dept Chem, Dublin 2, Ireland

[2] Univ Edinburgh, Dept Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 11期

关键词：

D O I：

10.1039/b101804n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 are reported. 2-8 layer (1x2) slabs with reconstructed patterns on one or both faces are computed, allowing direct comparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1x1) surface is just 0.03 +/-0.02 J m(-2) less stable than the usual (1x1) bulk termination and may be the corrugated (1x1) surface observed during oxidative growth at 700-1000 K. Isolated interstitial rows are also predicted to occur, at a similar energetic cost (0.1 +/-0.1 eV per TiO2).

引用

页码：1954 / 1957

页数：4

共 35 条

[1] CRYSTALLOGRAPHIC SHEAR AND DIFFUSION PATHS IN CERTAIN HIGHER OXIDES OF NIOBIUM TUNGSTEN MOLYBDENUM AND TITANIUM [J].

ANDERSSON, S ;

WADSLEY, AD .

NATURE, 1966, 211 (5049) :581-+

[2] TiO2(110)-p(1x1) surface structure analyzed by impact-collision ion-scattering spectroscopy [J].

Asari, E ;

Suzuki, T ;

Kawanowa, H ;

Ahn, J ;

Hayami, W ;

Aizawa, T ;

Souda, R .

PHYSICAL REVIEW B, 2000, 61 (08) :5679-5682

[3] Adsorption of methanol on TiO2(110):: A first-principles investigation [J].

Bates, SP ;

Gillan, MJ ;

Kresse, G .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (11) :2017-2026

[4] A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations [J].

Bates, SP ;

Kresse, G ;

Gillan, MJ .

SURFACE SCIENCE, 1997, 385 (2-3) :386-394

[5] Two (1 x 2) reconstructions of TiO2(110):: Surface rearrangement and reactivity studied using elevated temperature scanning tunneling microscopy [J].

Bennett, RA ;

Stone, P ;

Price, NJ ;

Bowker, M .

PHYSICAL REVIEW LETTERS, 1999, 82 (19) :3831-3834

[6]

CHARLTON G, 1994, PHYS REV LETT, V73, P1825

[7]

ELLIOTT SD, UNPUB SURF SCI

[8] THE GEOMETRIC STRUCTURE OF INTRINSIC DEFECTS AT TIO2(110) SURFACES - AN STM STUDY [J].

FISCHER, S ;

MUNZ, AW ;

SCHIERBAUM, KD ;

GOPEL, W .

SURFACE SCIENCE, 1995, 337 (1-2) :17-30

[9] Theoretical analysis of STM experiments at rutile TiO2 surfaces [J].

Gulseren, O ;

James, R ;

Bullett, DW .

SURFACE SCIENCE, 1997, 377 (1-3) :150-154

[10] Surface structure of (1x2) reconstructed TiO2(110) studied using electron stimulated desorption ion angular distribution [J].

Guo, Q ;

Cocks, I ;

Williams, EM .

PHYSICAL REVIEW LETTERS, 1996, 77 (18) :3851-3854

← 1 2 3 4 →