Water adsorption on SrTiO3(001): I. Experimental and simulated STM

被引：33

作者：

Becerra-Toledo, A. E. ^{[1
]}

Castell, M. R. ^{[2
]}

Marks, L. D. ^{[1
]}

机构：

[1] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

[2] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

SURFACE SCIENCE | 2012年 / 606卷 / 7-8期

基金：

美国国家科学基金会;

关键词：

Strontium titanate; Scanning tunneling microscopy; Density functional theory; Water adsorption; Surface reconstruction; Simulation; SURFACE; SRTIO3(100); H2O; RECONSTRUCTIONS; DISSOCIATION;

D O I：

10.1016/j.susc.2012.01.008

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：

Density functional theory-based simulations of scanning tunneling micrographs were used for comparison to published experimental images of reconstructed SrTiO3(001) surfaces. It was found that the addition of dissociatively adsorbed H2O to the presently accepted structural solution of the 2 x 1 reconstruction is more consistent with the experimental data. A proposed model for the c(4 x 4) reconstruction, based on the hydrated 2 x 1 structure, agrees well with experiment and is consistent with a formation process consisting of the simple dehydration of a wet 2 x 1 structure. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：762 / 765

页数：4

共 22 条

[1]

Becerra-Toledo A.E., UNPUB

[2]

Blaha P., 2010, WIEN2K AUGMENTED PLA

[3] H2O DISSOCIATION BY SRTIO3(100) CATALYTIC STEP SITES [J].

BROOKES, NB ;

QUINN, FM ;

THORNTON, G .

VACUUM, 1988, 38 (4-5) :405-408

[4]

Castell MR, 2002, SURF SCI, V505, P1, DOI 10.1016/S0039-6028(02)01393-6

[5] Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (111) [J].

Ciston, J. ;

Subramanian, A. ;

Kienzle, D. M. ;

Marks, L. D. .

SURFACE SCIENCE, 2010, 604 (02) :155-164

[6] Water-driven structural evolution of the polar MgO (111) surface: An integrated experimental and theoretical approach [J].

Ciston, J. ;

Subramanian, A. ;

Marks, L. D. .

PHYSICAL REVIEW B, 2009, 79 (08)

[7] Surface structures of SrTiO3 (001):: A TiO2-rich reconstruction with a c(4 x 2) unit cell [J].

Erdman, N ;

Warschkow, O ;

Asta, M ;

Poeppelmeier, KR ;

Ellis, DE ;

Marks, LD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (33) :10050-10056

[8] The structure and chemistry of the TiO2-rich surface of SrTiO3(001) [J].

Erdman, N ;

Poeppelmeier, KR ;

Asta, M ;

Warschkow, O ;

Ellis, DE ;

Marks, LD .

NATURE, 2002, 419 (6902) :55-58

[9] THE ADSORPTION OF WATER ON SRTIO3 AND TIO2 - A REAPPRAISAL [J].

ERIKSEN, S ;

NAYLOR, PD ;

EGDELL, RG .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1987, 43 (12) :1535-1538

[10] Adsorption of water on (001) surface of SrTiO3 and SrZrO3 cubic perovskites:: Hybrid HF-DFT LCAO calculations [J].

Evarestov, R. A. ;

Bandura, A. V. ;

Alexandrov, V. E. .

SURFACE SCIENCE, 2007, 601 (08) :1844-1856

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