Oxygen adatoms at SrTiO3(001): A density-functional theory study

被引：18

作者：

Guhl, Hannes ^{[1
,2
]}

Miller, Wolfram ^{[1
]}

Reuter, Karsten ^{[2
]}

机构：

[1] Leibniz Inst Kristallzuchtung, D-12489 Berlin, Germany

[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

SURFACE SCIENCE | 2010年 / 604卷 / 3-4期

关键词：

Strontium titanate; Oxygen adsorption; Density functional theory; Potential energy surface; SURFACE-STRUCTURE; MOLECULAR-OXYGEN; ADSORPTION; CHEMISTRY; OXIDE;

D O I：

10.1016/j.susc.2009.11.033

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：

We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(0 0 1) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a peroxide-type molecular species. This gives rise to a non-trivial topology of the potential energy surface for lateral adatom motion, with the most stable adsorption site not corresponding to the one expected from a continuation of the perovskite lattice. With computed modest diffusion barriers below 1 eV, it is rather the overall too weak binding at both regular SrTiO3(0 0 1) terminations that could be a critical factor for oxide film growth applications. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：372 / 376

页数：5

共 32 条

[1]

[Anonymous], 1994, The Surface Science of Metal Oxides

[2] ADSORPTION OF O-2 ON THE SRTIO3 (100)-(1X1) SURFACE [J].

BERMUDEZ, VM ;

RITZ, VH .

CHEMICAL PHYSICS LETTERS, 1980, 73 (01) :160-166

[3] First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3 -: art. no. 064106 [J].

Carrasco, J ;

Illas, F ;

Lopez, N ;

Kotomin, EA ;

Zhukovskii, YF ;

Evarestov, RA ;

Mastrikov, YA ;

Piskunov, S ;

Maier, J .

PHYSICAL REVIEW B, 2006, 73 (06)

[4] CHARACTERIZATION AND REACTIVITY OF MOLECULAR-OXYGEN SPECIES ON OXIDE SURFACES [J].

CHE, M ;

TENCH, AJ .

ADVANCES IN CATALYSIS, 1983, 32 :1-148

[5] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[6] 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

[7] Electronic structure and thermodynamic stability of double-layered SrTiO3(001) surfaces:: Ab initio simulations [J].

Heifets, Eugene ;

Piskunov, Sergei ;

Kotomin, Eugene A. ;

Zhukovskii, Yuri F. ;

Ellis, Donald E. .

PHYSICAL REVIEW B, 2007, 75 (11)

[8] Surface structure of SrTiO3(001) [J].

Herger, R. ;

Willmott, P. R. ;

Bunk, O. ;

Schlepuetz, C. M. ;

Patterson, B. D. ;

Delley, B. ;

Shneerson, V. L. ;

Lyman, P. F. ;

Saldin, D. K. .

PHYSICAL REVIEW B, 2007, 76 (19)

[9] BONDED-ATOM FRAGMENTS FOR DESCRIBING MOLECULAR CHARGE-DENSITIES [J].

HIRSHFELD, FL .

THEORETICA CHIMICA ACTA, 1977, 44 (02) :129-138

[10] SrTiO3(001)(2x1) reconstructions:: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images -: art. no. 085415 [J].

Johnston, K ;

Castell, MR ;

Paxton, AT ;

Finnis, MW .

PHYSICAL REVIEW B, 2004, 70 (08) :085415-1

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