Titania nanotubes modeled from 3- and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 43, Issue 1, 2010, Pages 266-278

  Evarestov, R A ^a   Bandura, A V ^a   Losev, M V ^a   Piskunov, S ^b,c   Zhukovskii, Yu F ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF LATVIA   (Latvia)

^c UNIVERSITY OF LATVIA   (Latvia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHIRALITY; ELECTRONIC PROPERTIES; ENERGY GAP; FLUORSPAR; NANOTUBES; QUANTUM CHEMISTRY; STRAIN ENERGY; YARN;

BOND HYBRIDIZATION; EXCHANGE-CORRELATION FUNCTIONALS; GROUP SYMMETRIES; OPTIMIZATION OF GEOMETRIES; PROJECTED DENSITY; RECTANGULAR SYMMETRY; STRUCTURAL AND ELECTRONIC PROPERTIES; TITANIA NANOTUBES;

TITANIUM DIOXIDE;

EID: 78649969026     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2010.07.068     Document Type: Article

References (49)

1. J. Zhao, X. Wang, T. Sun, and L. Li Nanotechnology 16 2005 2450
2. Y.Z. Li, N.H. Lee, E.G. Lee, J.S. Song, and S.J. Kim Chem. Phys. Lett. 389 2004 124
3. J. Choi, R.B. Wehrspohn, J. Lee, and U. Gsele Electrochim. Acta 49 2004 2645
4. R. Chu, J. Yan, S. Lian, Y. Wang, F. Yan, and D. Chen Solid State Commun. 130 2004 789
5. D.V. Bavykin, J.M. Friedrich, and F.C. Walsh Adv. Mater. 18 2006 2807
6. C.C. Tsai, and H.S. Teng Chem. Mater. 16 2004 4352
7. M.S. Sander, M.G. Cote, W. Gu, B.M. Kile, and C.P. Trippe Adv. Mater. 16 2004 2052
8. Y.H. Cho, G. Cho, and J.S. Lee Adv. Mater. 16 2004 1814
9. D. Li, and Y.N. Xia Nano Lett. 4 2004 933
10. R. Tenne, and G. Seifert Ann. Rev. Mater. Res. 39 2009 387
11. T. Maiyalagan, B. Viswanathan, and U.V. Varadaraju Bull. Mater. Sci. 29 2006 705
12. W. Wang, O.K. Varghese, M. Paulose, and C.A. Grimes J. Mater. Res. 19 2004 417
13. N. Viriya-empikul, N. Sano, T. Charinpanitkul, T. Kikuchi, and W. Tanthapanichakoon Nanotechnology 19 2008 035601
14. S. Zhang, L.M. Peng, Q. Chen, G.H. Du, G. Dawson, and W.Z. Zhou Phys. Rev. Lett. 91 2003 256103
15. R. Ma, Y. Bando, and T. Sasaki Chem. Phys. Lett. 380 2003 577
16. Q. Chen, G.H. Du, S. Zhang, and L.M. Peng Acta Cryst. B 58 2002 587
17. V.V. Ivanovskaya, A.N. Enyashin, and A.L. Ivanovskii Mendeleev Commun. 13 2003 5
18. A.N. Enyashin, and G. Seifert Phys. Status Solidi (b) 242 2005 1361
19. A.N. Enyashin, and A.L. Ivanovskii J. Mol. Struct.: THEOCHEM 766 2006 15
20. Z. Liu, Q. Zhang, and L.C. Qin Solid State Commun. 141 2007 168
21. J. Wang, L. Wang, L. Ma, J. Zhao, B. Wang, and G. Wang Physica E 41 2009 838
22. A.E. Vizitiu, M.V. Diudea, Studia Universitatis Babes-Bolyai; Chemia (Romania), vol. 54, 2009, p. 173.
23. F. Lin, G. Zhou, Z. Li, J. Li, J. Wu, and W. Duan Chem. Phys. Lett. 475 2009 82
24. A.V. Bandura, and R.A. Evarestov Surf. Sci. 603 2009 L117
25. 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
26. D. Szieberth, A.M. Ferrari, Y. Noel, and M. Ferrabone Nanoscale 2 2010 81
27. M. Casarin, A. Vittadini, and A. Selloni ACS Nano 3 2009 317
28. A.N. Enyashin, and A.L. Ivanovskii J. Phys. Chem. C 113 2009 20837
29. Y. Noel, Ph. D'arco, R. Demichelis, C.M. Zicovich-Wilson, and R. Dovesi J. Comput. Chem. 31 2010 855
30. Y.Q. Wang, C.G. Hu, X.F. Duan, H.L. Sun, and Q.K. Hue Chem. Phys. Lett. 365 2002 427
31. F. Alvarez-Ramirez, and Y. Ruiz-Morales Chem. Mater. 19 2007 2947
32. A. Vittadini, and M. Casarin Theor. Chem. Acc. 120 2008 551
33. M. Damnjanović, and I. Miloević Line Groups in Physics: Theory and Applications to Nanotubes and Polymers. Lecture Notes in Physics vol. 801 2010 Springer Verlag Berlin, Heidelberg
34. M. Damnjanović, B. Nicolić, and B. Miloević Phys. Rev. B 75 2007 033403
35. H.T. Stokes, D.M. Hatch, and B.J. Campbell ISOTROPY User's Manual 2007 Provo UT, USA 〈 http://stokes.byu.edu/isotropy.html 〉
36. V. Kopsky, D.B. Litvin, International Tables for Crystallography, volume E, Subperiodic Groups 2002 Kluwer Academic Publishers Dodrecht/Boston/London
37. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
38. M. Ernzerhof, and G.E. Scuseria J. Chem. Phys. 110 1999 5029
39. M.M. Hurley, L.F. Pacios, P.A. Christiansen, R.B. Ross, and W.C. Ermler J. Chem. Phys. 84 1986 6840
40. A. Schfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
41. R.A. Evarestov Quantum Chemistry of Solids. The LCAO First Principles Treatment of Crystals. Springer Series in Solid State Sciences Vol. 153 2007 Springer Verlag Berlin
42. B.D. Bunday Basic Optimization Methods 1984 Edward Arnold Ltd. London
43. R.A. Evarestov, A.I. Panin, A.V. Bandura, and M.V. Losev J. Phys.: Conf. Series 117 2008 012015
44. W.H. Press, S.A. Teukolski, V.T. Vetterling, and B.P. Flannery 3rd Ed. Numerical Recipes in FORTRAN 77: The Art of Scientific Computing Vol. 1 2007 Cambridge University Press
45. 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-2006 User Manual 2006 University of Turin 〈 http://www.crystal.unito.it 〉
46. F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo J. Chem. Phys. 126 2007 154703
47. W.S. Su, T.C. Leung, and C.T. Chan Phys. Rev. B 76 2007 235413
48. W. Hebenstreit, N. Ruzycki, G.S. Herman, Y. Gao, and U. Diebold Phys. Rev. B 62 2000 R16334
49. J. Muscat, V. Swamy, and N.M. Harrison Phys. Rev. B 65 2002 224112