Hybrid exchange density functional study of vicinal anatase Ti O2 surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 89, Issue 24, 2014, Pages

  Sanches, F F ^a   Mallia, G ^a   Liborio, L ^a   Diebold, U ^b   Harrison, N M ^a,c  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84903577322     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.245309     Document Type: Article

References (49)

1. http://ec.europa.eu/clima/policies/brief/eu/index-en.htm, European Union, 2013.
2. A. Fujishima and K. Honda, Nature (London) 238, 37 (1972). NATUAS 0028-0836 10.1038/238037a0
3. M. Gratzel, Nature (London) 414, 338 (2001). NATUAS 0028-0836 10.1038/35104607 (Pubitemid 33097816)
4. A. Cowan, J. Tang, W. Leng, J. Durrant, and D. Klug, J. Phys. Chem. C 114, 4208 (2010). 1932-7447 10.1021/jp909993w
5. J. Tang, J. R. Durrant, and D. R. Klug, J. Am. Chem. Soc. 130, 13885 (2008). JACSAT 0002-7863 10.1021/ja8034637
6. A. M. Peiro, C. Colombo, G. Doyle, J. Nelson, A. Mills, and J. R. Durrant, J. Phys. Chem. B 110, 23255 (2006). JPCBFK 1520-6106 10.1021/jp064591c (Pubitemid 46063853)
7. L. Xiao-e, A. N. Green, S. A. Haque, A. Mills, and J. R. Durrant, J. Photochem. Photobiol. A 162, 253 (2004). JPPCEJ 1010-6030 10.1016/j.nainr.2003. 08.010
8. U. Diebold, Appl. Phys. A 76, 681 (2003). APAMFC 0947-8396 10.1007/s00339-002-2004-5
9. W. Hebenstreit, N. Ruzycki, G. S. Herman, Y. Gao, and U. Diebold, Phys. Rev. B 62, R16334 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.R16334 (Pubitemid 32377179)
10. F. Labat, P. Baranek, and C. Adamo, J. Chem. Theory Comput. 4, 341 (2008). 1549-9618 10.1021/ct700221w
11. M. Lazzeri, A. Vittadini, and A. Selloni, Phys. Rev. B 63, 155409 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.63.155409
12. A. Barnard and L. Curtiss, Nano Lett. 5, 1261 (2005). NALEFD 1530-6984 10.1021/nl050355m (Pubitemid 41084401)
13. X. Gong, A. Selloni, M. Batzill, and U. Diebold, Nat. Mater. 5, 665 (2006). 1476-1122 10.1038/nmat1695 (Pubitemid 44157686)
14. Y. He, O. Dulub, H. Cheng, A. Selloni, and U. Diebold, Phys. Rev. Lett. 102, 106105 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.106105
15. S. Li, O. Dulub, and U. Diebold, J. Phys. Chem. C 112, 16166 (2008). 1932-7447 10.1021/jp806383c
16. T. Ohno, K. Sarukawa, and M. Matsumura, New J. Chem. 26, 1167 (2002). NJCHE5 1144-0546 10.1039/b202140d (Pubitemid 35034649)
17. G. S. Herman, M. R. Sievers, and Y. Gao, Phys. Rev. Lett. 84, 3354 (2000). 10.1103/PhysRevLett.84.3354
18. M. Lazzeri and A. Selloni, Phys. Rev. Lett. 87, 266105 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.87.266105
19. Y. Liang, S. Gan, S. A. Chambers, and E. I. Altman, Phys. Rev. B 63, 235402 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.63.235402
20. D. Muñoz, N. M. Harrison, and F. Illas, Phys. Rev. B 69, 085115 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.69.085115
21. J. Muscat, A. Wander, and N. Harrison, Chem. Phys. Lett. 342, 397 (2001). CHPLBC 0009-2614 10.1016/S0009-2614(01)00616-9 (Pubitemid 33628309)
22. G. Mallia and N. M. Harrison, Phys. Rev. B 75, 165201 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.165201
23. N. C. Wilson, S. P. Russo, J. Muscat, and N. M. Harrison, Phys. Rev. B 72, 024110 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.024110 (Pubitemid 41506827)
24. G. Mallia, R. Orlando, M. Llunell, and R. Dovesi, in Computational Materials Science, edited by C. Catlow and E. Kotomin, NATO Science Series III (IOS Press, Amsterdam, 2003), Vol. 187, pp. 102-121.
25. C. Di Valentin, G. Pacchioni, and A. Selloni, Phys. Rev. Lett. 97, 166803 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.166803 (Pubitemid 44601537)
26. F. Corà, M. Alfredsson, G. Mallia, D. Middlemiss, W. Mackrodt, R. Dovesi, and R. Orlando, in Principles and Applications of Density Functional Theory in Inorganic Chemistry II, edited by N. Kaltsoyannis and J. McGrady (Springer, Berlin/Heidelberg, 2004), Vol. 113, pp. 171-232.
27. G. C. De Fusco, L. Pisani, B. Montanari, and N. M. Harrison, Phys. Rev. B 79, 085201 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.085201
28. L. Liborio, G. Mallia, and N. Harrison, Phys. Rev. B 79, 245133 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.245133
29. C. L. Bailey, L. Liborio, G. Mallia, S. Tomić, and N. M. Harrison, Phys. Rev. B 81, 205214 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.205214
30. L. M. Liborio, C. L. Bailey, G. Mallia, S. Tomic, and N. M. Harrison, J. Appl. Phys. 109, 023519 (2011). JAPIAU 0021-8979 10.1063/1.3544206
31. E. A. Ahmad, L. Liborio, D. Kramer, G. Mallia, A. R. Kucernak, and N. M. Harrison, Phys. Rev. B 84, 085137 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84. 085137
32. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, crystal09 User's Manual (Università di Torino, Torino, 2010).
33. I. J. Bush, S. Tomic, B. G. Searle, G. Mallia, C. L. Bailey, B. Montanari, L. Bernasconi, J. M. Carr, and N. M. Harrison, Proc. R. Soc. London, Ser. A 467, 2112 (2011). 1364-5021 10.1098/rspa.2010.0563
34. C. Di Valentin, J. Chem. Phys. 127, 154705 (2007). JCPSA6 0021-9606 10.1063/1.2790430 (Pubitemid 351260795)
35. F. F. Sanches, G. Mallia, and N. M. Harrison, MRS Online Proc. Libr. 1494, 339 (2013). 10.1557/opl.2013.236
36. R. Dovesi, B. Civalleri, E. Orlando, C. Roetti, and V. R. Saunders, Reviews in Computational Chemistry (Wiley-VCH, Wiley & Sons, New York, 2005), Vol. 21.
37. J. Muscat, N. M. Harrison, and G. Thornton, Phys. Rev. B 59, 2320 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.2320
38. J. Muscat, V. Swamy, and N. M. Harrison, Phys. Rev. B 65, 224112 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.224112
39. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry Vol. 48 (Springer Verlag, Heidelberg, 1988).
40. J. Burdett, T. Hughbanks, G. Miller, J. Richardson, Jr., and J. Smith, J. Am. Chem. Soc. 109, 3639 (1987). JACSAT 0002-7863 10.1021/ja00246a021
41. F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo, J. Chem. Phys. 126, 154703 (2007). JCPSA6 0021-9606 10.1063/1.2717168 (Pubitemid 46644950)
42. P. W. Tasker, J. Phys. C 12, 4977 (1979). JPSOAW 0022-3719 10.1088/0022-3719/12/22/036
43. P. D. Mitev, K. Hermansson, B. Montanari, and K. Refson, Phys. Rev. B 81, 134303 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.134303
44. A. Barnard, P. Zapol, and L. Curtiss, J. Chem. Theory Comput. 1, 107 (2005). 1549-9618 10.1021/ct0499635
45. A. Barnard and P. Zapol, J. Chem. Phys. 121, 4276 (2004). JCPSA6 0021-9606 10.1063/1.1775770
46. J. Scaranto, G. Mallia, S. Giorgianni, C. Zicovich-Wilson, B. Civalleri, and N. Harrison, Surf. Sci. 600, 305 (2006). SUSCAS 0039-6028 10.1016/j.susc.2005.10.032 (Pubitemid 43131123)
47. D. O. Scanlon, C. W. Dunnill, J. Buckeridge, S. A. Shevlin, A. J. Logsdail, S. M. Woodley, C. R. A. Catlow, M. J. Powell, R. G. Palgrave, I. P. Parkin, G. W. Watson, T. W. Keal, P. Sherwood, A. Walsh, and A. A. Sokol, Nat. Mater. 12, 798 (2013). 1476-1122 10.1038/nmat3697
48. U. Diebold, J. F. Anderson, K.-O. Ng, and D. Vanderbilt, Phys. Rev. Lett. 77, 1322 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.1322
49. U. Diebold, J. F. Anderson, K.-O. Ng, and D. Vanderbilt, Phys. Rev. Lett. 77, 1322 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.1322