Oxygen adatoms at SrTiO3(0 0 1): A density-functional theory study

Surface Science

Volumn 604, Issue 3-4, 2010, Pages 372-376

  Guhl, Hannes ^a,b   Miller, Wolfram ^a   Reuter, Karsten ^b  

^a LEIBNIZ INSTITUTE FOR CRYSTAL GROWTH   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

Density functional theory; Oxygen adsorption; Potential energy surface; Strontium titanate

Indexed keywords

A-DENSITY; CRITICAL FACTORS; ENERGY SURFACE; MOLECULAR SPECIES; NON-TRIVIAL; OXYGEN ADATOMS; OXYGEN ADSORPTION; PEROVSKITE LATTICE; SRTIO; STABLE ADSORPTION; STRONTIUM TITANATE; SURFACE LATTICE; WEAK BINDING;

ADATOMS; ELECTRONIC STRUCTURE; FILM GROWTH; GAS ADSORPTION; MOLECULAR OXYGEN; OXIDE FILMS; OXIDE MINERALS; PEROVSKITE; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; STRONTIUM; STRONTIUM ALLOYS; STRONTIUM TITANATES; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 74049083340     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.11.033     Document Type: Article

References (32)

1. Mavroides J.G., Kafalas J.A., and Kolesar D.F. Appl. Phys. Lett. 28 (1976) 241
2. Merkle R., and Maier J. Angew. Chem. Int. Ed. 47 (2008) 3874
3. Henrich V.E., and Cox P.A. The Surface Science of Metal Oxides (1994), Cambridge University Press, Cambridge
4. Matijasevic V.C., Ilge B., Stäuble-Pümpin B., Rietveld G., Tuinstra F., and Mooij J.E. Phys. Rev. Lett. 76 (1996) 4765
5. Liang Y., and Bonnell D.A. Surf. Sci. 310 (1994) 128
6. Naito M., and Sato H. Physica C 229 (1994) 1
7. Szot K., and Speier W. Phys. Rev. B 60 (1999) 5909
8. Kubo T., and Nozoye H. Phys. Rev. Lett. 86 (2001) 1801
9. Erdman N., Poeppelmeier K.R., Asta M., Warschkow O., Marks L.D., and Ellis D.E. Nature 419 (2002) 55
10. Vonk V., Konings S., van Hummel G., Harkema S., and Graafsma H. Surf. Sci. 595 (2005) 183
11. Lanier C.H., van de Walle A., Erdman N., Landree E., Warschkow O., Kazimirov A., Poeppelmeier K.R., Zegenhagen J., Asta M., and Marks L.D. Phys. Rev. B 76 (2007) 045421
12. Herger R., Willmott P.R., Bunk O., Schleputz C.M., Patterson B.D., Delley B., Shneerson V.L., Lyman P.F., and Saldin D.K. Phys. Rev. B 76 (2007) 195435
13. Liborio L.M., Sanchez C.G., Paxton A.T., and Finnis M.W. J. Phys.: Condens. Matter 17 (2005) L223
14. Johnston K., Castell M.R., Paxton A.T., and Finnis M.W. Phys. Rev. B 70 (2004) 085415
15. Heifets E., Piskunov S., Kotomin E.A., Zhukovskii Y.F., and Ellis D.E. Phys. Rev. B 75 (2007) 115417
16. Che M., and Trench A.J. Adv. Catal. 32 (1983) 1
17. Bermudez V.M., and Ritz V.H. Chem. Phys. Lett. 73 (1980) 160
18. Merkle R., and Maier J. Phys. Chem. Chem. Phys. 4 (2002) 4140
19. Piskunov S., Zhukovskii Y.F., Kotomin E.A., Heifets E., and Ellis D.E. Proc. Mater. Res. Soc. Symp. 894 (2006) 0894-LL08-05
20. Clark S., Segall M.D., Pickard C.J., Hasnip P.J., Probert M.I.J., Refson K., and Payne M.C. Z. Kristallogr. 220 (2005) 567
21. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
22. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
23. Monkhorst H., and Pack J. Phys. Rev. B 13 (1976) 5188
24. Carrasco J., Illas F., Lopez N., Kotomin E.A., Zhukovskii Y.F., Evarestov R.A., Mastrikov Y.A., Piskunov S., and Maier J. Phys. Rev. B 73 (2006) 064106
25. Vaska L. Acc. Chem. Res. 9 (1976) 175
26. Schwarzenbach D. Inorg. Chem. 9 (1970) 2391
27. Oviedo J., and Gillan M.J. Surf. Sci. 490 (2001) 221
28. Kantorovich L.N., and Gillan M.J. Surf. Sci. 374 (1997) 373
29. Rasmussen M.D., Molina L.M., and Hammer B. J. Chem. Phys. 120 (2004) 988
30. Scheffler M., and Stampfl C. Theory of adsorption on metal substrates. In: Horn K., and Scheffler M. (Eds). Handbook of Surface Science. Electronic Structure vol. 2 (2000), Elsevier, Amsterdam
31. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
32. Hirshfeld F.L. Theor. Chim. Acta 44 (1977) 129