First principles and classical modeling of the oxidized titanium (0001) surface

Surface Science

Volumn 604, Issue 13-14, 2010, Pages 1105-1115

  Schneider, Julian ^a   Ciacchi, Lucio Colombi ^a,b  

^a UNIVERSITY OF BREMEN   (Germany)

^b FRAUNHOFER INSTITUTE FOR MANUFACTURING TECHNOLOGY AND ADVANCED MATERIALS IFAM   (Germany)

Author keywords

Construction and use of effective interatomic interactions; Density functional calculations; Molecular dynamics; Oxidation; Titanium oxide

Indexed keywords

AMORPHOUS STRUCTURES; ATOMIC CHARGE; BIOMOLECULAR ADSORPTION; CLASSICAL MODELING; CONSTRUCTION AND USE OF EFFECTIVE INTERATOMIC INTERACTIONS; DENSITY-FUNCTIONAL CALCULATIONS; FIRST-PRINCIPLES; LARGE-SCALE APPLICATIONS; LOW TEMPERATURES; MD SIMULATION; MINIMIZATION METHODS; NATIVE OXIDE LAYER; OXIDATION STATE; OXIDE LAYER; OXIDE STRUCTURES; OXIDIZED TITANIUM; PARAMETER SET; QUANTUM MODELS; ROOM TEMPERATURE; SUPERFICIAL OXIDE LAYER; SURFACE REACTIVITY; THERMAL-ANNEALING; THIN LAYERS; TI ATOMS; TIO;

ADSORPTION; ATOMS; MOLECULAR DYNAMICS; OXIDATION; STOICHIOMETRY; TITANIUM;

TITANIUM OXIDES;

EID: 77953551616     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.03.021     Document Type: Article

References (59)

1. Takemoto S., Hattori M., Yoshinari M., Kawada E., and Oda Y. Biomaterials 26 (2005) 829
2. Matsushima Y., Yamazaki T., Maeda K., Noma T., and Suzuki T. J. Am. Ceram. Soc. 89 (2006) 799
3. Hanawa T., and Ota M. Appl. Surf. Sci. 55 (1992) 269
4. Aziz-Kerrzo M., Konroy K.G., Fenelon A.M., Farrell S.T., and Breslin C.B. Biomaterials 22 (2001) 1531
5. Oviedo C. J. Phys.: Cond. Mat. 5 (1993) 153
6. Takakuwa Y., Ishidzuka S., Yoshigoe A., Teraoka Y., Yamamauchi Y., Minzuno Y., Tonda H., and Homma T. Appl. Surf. Sci. 216 (2003) 395
7. Burrell M.C. J. Vac. Sci. Technol. A 1 (1983) 1831
8. Liu S.-Y., Wang F.-H., Yun-Song-Zhou, and Shang J.-X. J. Phys.: Cond. Mat. 19 (2007) 226,004
9. Azoulay A., Shamir N., Fromm E., and Mintz M.H. Surf. Sci. 370 (1997) 1
10. Vaquila I., Passeggi M.C.G., and Ferron J. Appl. Surf. Sci. 1 (1996) 1
11. Köppen S., and Langel W. Surf. Sci. 600 (2006) 2040
12. Köppen S., Ohler B., and Langel W. Z. Phys. Chem. 221 (2006) 3
13. Köppen S., and Langel W. Phys. Chem. Chem. Phys. 10 (2008) 1907
14. Carravetta V., and Monti S. J. Phys. Chem. B 110 (2006) 6160
15. Colombi Ciacchi L., and Payne M.C. Phys. Rev. Lett. 92 (2004) 176,104
16. Colombi Ciacchi L., and Payne M.C. Phys. Rev. Lett. 95 (2005) 196,101
17. Colombi Ciacchi L. Int. J. Mater. Res. 98 (2007) 708
18. Zimmermann J., Finnis M.W., and Colombi Ciacchi L. J. Chem. Phys. 130 (2009) 134,714
19. Matsui M., and Akaogi M. Mol. Sim. 6 (1991) 239
20. Swamy V., and Gale J.D. Phys. Rev. B 62 (2000) 5406
21. Thomas B.S., Marks N.A., and Begg B.D. Phys. Rev. B 69 (2004) 144,122
22. Csanyi G., Albaret T., Payne M.C., and Vita A.D. Phys. Rev. Lett. 93 (2004) 175,503
23. Maurer P., Laio A., Hugosson H.W., Colombo M.C., and Rothlisberger U. J. Chem. Theor. Comput. 3 (2007) 628
24. Takakuwa Y., Ishidzuka S., Yoshigoe A., Teraoka Y., Minzuno Y., Tomda H., and Homma T. Nuc. Instr. Meth. Phys. Res. B 200 (2003) 376
25. Aduru S., and Rabalais J.W. Langmuir 3 (1987) 543
26. Bignolas J.B., Bujor M., and Bardolle J. Surf. Sci. 108 (1981) L453
27. Albaret T., Finocchi F., Noguera C., and Vita A.D. Phys. Rev. B 65 (2001) 035402
28. Vittadini A., Casarin M., and Selloni A. Theor. Chem. Acc. 117 (2007) 663
29. Cheng H.Z., and Selloni A. Phys. Rev. B 79 (2009) 092101
30. Labat F., Baranek P., Domain C., Minot C., and Adamo C. J. Chem. Phys. 126 (2007) 154,703
31. Hallil A., Tétot R., Berthier F., Braems I., and Creuze J. Phys. Rev. B 73 (2006) 165,406
32. Bandura A.V., and Kubicki J.D. J. Phys. Chem. B 107 (2003) 11,072
33. Hoang V.V. Phys. Stat. Sol. B 244 4 (2007) 1280
34. Skelton A.A., and Walsh T.R. Mol. Sim. 33 (2007) 379
35. Tétot R., Hallil A., Creuze J., and Braems I. Europhys. Lett. 83 (2008) 40,001
36. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13,244
37. Blöchl P.E. Phys. Rev. B 50 (1994) 17,953
38. Vita A.D., Canning A., Galli G., Gygi F., Mauri F., and Car R. EPFL Supercomput. Rev. 6 (1994) 22
39. Car R., and Parrinello M. Phys. Rev. Lett. 55 (1985) 2471
40. VandeVondele J., and Vita A.D. Phys. Rev. B 60 (1999) 13,241
41. Stengel M., and Vita A.D. Phys. Rev. B 62 (2000) 15,283
42. Neugebauer J., and Scheffler M. Phys. Rev. B 46 (1992) 16,067
43. Kittel C. Introduction to Solid State Physics (1996), Wiley, New York
44. Huda M.N., and Kleinmann L. Phys. Rev. B 71 (2005) 241406R
45. Cho J.-H., and Terakura K. Phys. Rev. B 56 (1997) 9282
46. J. Zimmermann, L. Colombi Ciacchi, J. Phys Chem. C 114 (2010) 6614.
47. Lazzeri M., and Selloni A. Phys. Rev. Lett. 87 (2001) 266,105
48. Bartkowski S., Neumann M., Kurmaev E.Z., Fedorenko V.V., Shamin S.N., Cherkashenko V.M., Nemnonov S.N., Winiarski A., and Rubie D.C. Phys. Rev. B 56 (1997) 10,656
49. Bader R. Atoms in Molecules: A Quantum Theory (1994), Oxford University Press, Oxford
50. Mortier W.J., Genechten K.V., and Gasteiger J. J. Am. Chem. Soc. 107 (1985) 829
51. Ackland G.J. Phil. Mag. A 66 6 (1992) 917
52. Todorov I.T., and Smith W. Phil. Trans. R. Soc. A 362 (2004) 1835
53. Gale J.D., and Chem J. Soc. Faraday Trans. 93 4 (1997) 629-637
54. Howard C.J., Sabine T.M., and Dickson F. Acta Crystallogr., Sect. B: Struct. Sci. 47 (1991) 462
55. Isaak D.G., Cares J.D., Cynn H., and Hake E. Phys. Chem. Min. 26 1 (1998) 31
56. Arlt T., Bermejo M., Blanco M.A., Jiang L.G.J., Olsen J.S., and Recio J.M. Phys. Rev. B 61 (2000) 14,414
57. Meagher E.P., and Lager G.A. Can. Mineral. 17 (1979) 77
58. Mergel D., Buschendorf D., Eggert S., Grammes R., and Samset B. Thin Solid Films 371 (2000) 218
59. Rappé A.K., and Goddard III W.A. J. Phys. Chem 95 (1991) 3358