Molecular dynamics investigation of oxygen vacancy diffusion in rutile

Physical Chemistry Chemical Physics

Volumn 7, Issue 13, 2005, Pages 2616-2621

  Jug, Karl ^a   Nair, Nisanth N ^a   Bredow, Thomas ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; TITANIUM; TITANIUM DIOXIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DIFFUSION; POROSITY; SURFACE PROPERTY; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DIFFUSION; MODELS, CHEMICAL; MODELS, MOLECULAR; OXYGEN; POROSITY; SURFACE PROPERTIES; TITANIUM;

EID: 22244435636     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b502507a     Document Type: Article

References (43)

1. U. Diebold, Surf. Sci. Rep., 2003, 48, 53.
2. M. Ramamoorthy, D. Vanderbilt and R. D. King-Smith, Phys. Rev. B, 1994, 49, 16721.
3. C. Jech and R. Kelly, J. Phys. Chem. Solids, 1969, 30, 465.
4. V. E. Henrich, G. Dresselhaus and H. J. Zeiger, Phys. Rev. Lett., 1976, 36, 1335.
5. W. J. Lo, Y. W. Chung and G. A. Somorjai, Surf. Sci., 1978, 71, 199.
6. G. B. Hoflund, H. L. Yin, A. L. Grogan, Jr., D. A. Asbury, H. Yoneyama, O. Ikeda and H. Tamura, Langmuir, 1988, 4, 346.
7. H. Idriss and M. A. Barteau, Catal. Lett., 1994, 26, 123.
8. V. S. Lusvardi, M. A. Barteau, J. G. Chen, J. Eng, Jr., B. Fruhberger and A. Teplyakov, Surf. Sci., 1998, 397, 237.
9. M. A. Henderson, Surf. Sci., 1999, 419, 174.
10. E. L. D. Hebenstreit, W. Hebenstreit, H. Geisler, C. A. Ventrice, Jr., P. T. Sprunger and U. Diebold, Surf. Sci., 2000, 466, R16344.
11. M. B. Hugenschmidt, L. Gamble and C. T. Campbell, Surf. Sci., 1994, 302, 329.
12. J. A. Rodriguez, T. Jirsak, G. Liu, J. Hrbek, J. Dvorak and A. Maiti, J. Am. Chem. Soc., 2001, 123, 9597.
13. O. B. Ajayi, L. E. Nagel, I. D. Raistrick and R. A. Huggins, J. Phys. Chem. Solids, 1976, 37, 167.
14. C. R. A. Catlow and R. James, Proc. R. Soc. London, Ser. A, 1982, 384, 157.
15. G. J. Shen and L. A. Bursill, Proc. R. Soc. London, Ser. A, 1986, 405, 275.
16. M. Ramamoorthy, R. D. King-Smith and D. Vanderbilt, Phys. Rev. B, 1994, 49, 7709.
17. J. Purton, D. W. Bullet, P. M. Oliver and S. C. Parker, Surf. Sci., 1995, 336, 166.
18. W. C. Mackrodt, E.-A. Simson and N. M. Harrison, Surf. Sci., 1997, 384, 192.
19. P. J. D. Lindan, N. M. Harrison, M. J. Gillan and J. A. White, Phys. Rev. B, 1997, 55, 15919.
20. J. Chen, L.-B. Lin and F.-Q. Jing, J. Phys. Chem. Solids, 2001, 62, 1257.
21. T. Bredow and G. Pacchioni, Chem. Phys. Lett., 2002, 355, 417.
22. N. Yu and J. W. Halley, Phys. Rev. B, 1995, 51, 4768.
23. J. A. Rodriguez, J. Hrbek, Z. Chang, J. Dvorak, T. Jirsak and A. Maiti, Phys. Rev. B, 2002, 65, 235414.
24. B. Ahlswede and K. Jug, J. Comput. Chem., 1999, 20, 563.
25. D. N. Nanda and K. Jug, Theor. Chim. Acta, 1980, 57, 95.
26. M. C. Zerner, Mol. Phys., 1972, 23, 963.
27. K. Jug, G. Geudtner and T. Homann, J. Comput. Chem., 2000, 21, 974.
28. T. Bredow, G. Geudtner and K. Jug, J.Comput. Chem., 2001, 22, 861.
29. T. Bredow and K. Jug, in Electronic Encyclopedia of Computational Chemistry, ed. P. von R. Schleyer, H. F. Schaefer III, P. R. Schreiner, W. L. Jorgensen, W. Thiel and R. C. Glen, Wiley, Chichester, 2004, DOI: 10.1002/0470845015.CU.
30. T. Bredow, G. Geudtner and K. Jug, J. Comput. Chem., 2001, 22, 89.
31. F. Janetzko, T. Bredow and K. Jug, J. Chem. Phys., 2002, 116, 8994.
32. N. N. Nair, T. Bredow and K. Jug, J. Comput. Chem., 2004, 25, 1255.
33. N. N. Nair, T. Bredow and K. Jug, J. Phys. Chem. B, in press.
34. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, New York, 1996.
35. G. J. Martyna, M. L. Klein and M. Tuckerman, J. Chem. Phys., 1992, 97, 2635.
36. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. USA, 2002, 99, 12562.
37. M. Iannuzzi, A. Laio and M. Parrinello, Phys. Rev. Lett., 2003, 90, 238302.
38. K. J. Laidler, Chemical Kinetics, McGraw-Hill Inc., New York, 1965.
39. E. P. Meagher and G. A. Lager, Can. Mineral., 1979, 17, 77.
40. J. K. Burdett, T. Hughbanks, G. J. Miller, J. W. Richardson, Jr. and J. V. Smith, J. Am. Chem. Soc., 1987, 109, 3639.
41. Handbook of Chemistry and Physics, ed. R. C. Weast, CRC, Cleveland, OH, 1986.
42. M. Lazzeri, A. Vittadini and A. Selloni, Phys. Rev. B, 2001, 63, 155409.
43. M. A. Henderson, Surf. Sci., 1998, 400, 203.