Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations

Surface Science

Volumn 608, Issue , 2013, Pages 226-240

  Evarestov, R A ^a   Zhukovskii, Yu F ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF LATVIA   (Latvia)

Author keywords

Atomic and electronic structures; DFT LCAO PBE method; Generation of nanowires from slabs, 001 and 110 oriented TiO2 nanowires; Hybrid PBE0 method; Rutile based titania slabs

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); ATOMIC FUNCTION; DFT-LCAO PBE METHOD; ENERGY CALCULATION; EXCHANGE-CORRELATION FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRY OPTIMIZATION; HYBRID PBE0 METHOD; INTERSTITIAL SITES; LINEAR COMBINATIONS; ROTATION AXES; RUTILE SURFACES; TIO; TITANIA;

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OXIDE MINERALS; TITANIUM DIOXIDE; TWO DIMENSIONAL;

NANOWIRES;

EID: 84870476915     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.10.012     Document Type: Article

References (43)

1. U. Diebold Surf. Sci. Rep. 48 2003 53
2. J. Muscat, V. Swamy, and N.M. Harrison Phys. Rev. B 65 2002 224112
3. H. Zhang, and J.F. Banfield Am. Mineral. 84 1999 528
4. E. Cho, S. Han, H.-S. Ahn, K.R. Lee, S.K. Kim, and C.S. Hwang Phys. Rev. B 73 2006 193202
5. T.L. Thompson, and J.T. Yates Jr. Chem. Rev. 106 2006 4428
6. A.V. Bandura, and R.A. Evarestov Surf. Sci. 603 2009 L117
7. R.A. Evarestov, A.V. Bandura, M.V. Losev, S. Piskunov, and Yu.F. Zhukovskii Phys. E. 43 2010 266
8. R.A. Evarestov, Yu.F. Zhukovskii, A.V. Bandura, and S. Piskunov Cent. Eur. J. Phys. 9 2011 492
9. T. He, M. Zhao, X. Zhang, H. Zhang, Z. Wang, Z. Xi, X. Liu, S. Yan, Y. Xia, and L. Mei J. Phys. Chem. C 113 2009 13610
10. D. Sziebert, A.M. Ferrari, Y. Noël, and M. Ferrabone Nanoscale 2 2010 81
11. M. Lazzeri, A. Vittadini, and A. Selloni Phys. Rev. B 63 2001 155409
12. B. Aradi, P. Deák, H.A. Huy, A. Rosenauer, and Th. Frauenheim J. Phys. Chem. C 115 2011 18494
13. J.-M. Wu, H.C. Shih, and W.-T. Wu Nanotechnology 17 2006 105
14. S.S. Amin, A.W. Nicholls, and T.T. Xu Nanotechnology 18 2007 445609
15. J.M. Baik, M.H. Kim, C. Larson, X. Chen, Sh. Guo, A.M. Wodtke, and M. Moskovits Appl. Phys. Lett. 92 2008 242111
16. M. Ramamoorthy, D. Vanderbilt, and R.D. King-Smith Phys. Rev. B 49 1994 16721
17. H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, and H. Catalette Theor. Chem. Acc. 117 2007 565
18. F. Labat, Ph. Baranek, and C. Adamo J. Chem. Theory Comput. 4 2008 341
19. A. Hallil, E. Amzallag, S. Landron, and R. Tétot Surf. Sci. 605 2011 738
20. P.W. Tasker J. Phys. C Solid State Phys. 12 1979 4977
21. C. Herring Phys. Rev. 82 1951 87
22. B. Liu, J.E. Boercker, and E.S. Aydil Nanotechnology 19 2008 505604
23. C.A. Chen, Y.M. Chen, A. Korotcov, Y.S. Huang, D.S. Tsai, and K.K. Tiong Nanotechnology 19 2008 075611
24. D.B. Migas, V.L. Shaposhnikov, V.E. Borisenko, and F.A. D'Avitaya J. Phys. Chem. C 114 2010 21013
25. R.A. Evarestov, D.B. Migas, and Yu.F. Zhukovskii J. Phys. Chem. C 116 2012 13395
26. D. Çakir, and O. Gülseren Phys. Rev. B 80 2009 125424
27. H. Peng, and J. Li J. Phys. Chem. C 112 2008 020241
28. T. He, Z.S. Hu, J.L. Li, and G.W. Yang J. Phys. Chem. C 115 2011 13837
29. A. Hmiel, and Y. Xue Phys. Rev. B 85 2012 235461
30. J. Nisar, C. Moyses Araujo, and R. Ahuja Appl. Phys. Lett. 98 2011 083115
31. 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, Ph. D'Arco, and M. Llunell CRYSTAL-2009 User's Manual 2009 University of Torino
32. R.A. Evarestov Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals Springer Series in Solid State Sciences vol. 153 2007 Springer Berlin
33. G. Kresse, and J. Furthmüller VASP the Guide 2009 University of Vienna
34. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
35. M. Ernzerhof, and G.E. Scuseria J. Chem. Phys. 110 1999 5029
36. A. Schäfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
37. M.M. Hurley, F. Pacios, P.A. Christiansen, R.B. Ross, and W.C. Ermler J. Chem. Phys. 84 1986 6840
38. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
39. G. Gilat Phys. Rev. B 26 1982 2243
40. F. Labat, Ph. Baranek, Ch. Domain, Ch. Minot, and C. Adamo J. Chem. Phys. 126 2007 154703
41. R.A. Evarestov, Yu.F. Zhukovskii, A.V. Bandura, and S. Piskunov J. Phys. Chem. C 114 2010 21061
42. M. Damnjanović, and I. Milošević Line Groups in Physics: Theory and Applications to Nanotubes and Polymers Lecture Notes in Physics vol. 801 2011 Springer Heidelberg, New York
43. V. Kopsky, and D.B. Litvin Subperiodic Groups International Tables for Crystallography vol. E 2002 Kluwer Dordrecht