Quantum confinement and surface relaxation effects in rutile TiO 2 nanowires

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 23, 2012, Pages

  Hmiel, Abraham ^a   Xue, Yongqiang ^a  

^a STATE UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863326572     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.235461     Document Type: Article

References (43)

1. U. Diebold, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(02)00100- 0 48, 53 (2003).
2. C. L. Pang, R. Lindsay, and G. Thornton, Chem. Soc. Rev. 0306-0012 10.1039/b719085a 37, 2328 (2008).
3. C. Sun, L.-M. Liu, A. Selloni, G. Q. M. Lu, and S. C. Smith, J. Mater. Chem. JMACEP 0959-9428 10.1039/c0jm01491e 20, 10319 (2010).
4. A. Kolmakov and M. Moskovits, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.34.040203.112141 34, 151 (2004).
5. X. Feng, K. Shankar, O. K. Varghese, M. Paulose, T. J. Latempa, and C. A. Grimes, Nano Lett. NALEFD 1530-6984 10.1021/nl802096a 8, 3781 (2008).
6. C. Liu and S. Yang, ACS Nano 1936-0851 10.1021/nn900157r 3, 1025 (2009).
7. S. Meng, J. Ren, and E. Kaxiras, Nano Lett. NALEFD 1530-6984 10.1021/nl801644d 8, 3266 (2008).
8. D. Zhang, P. Liu, and C. Liu, J. Phys. Chem. C 1932-7447 10.1021/jp807264n 112, 16729 (2008).
9. H. Peng and J. Li, J. Phys. Chem. C 1932-7447 10.1021/jp807439q 112, 20241 (2008).
10. D. N. Tafen and J. P. Lewis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.014104 80, 014104 (2009).
11. D. ÇakIr and O. Gülseren, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.125424 80, 125424 (2009).
12. D. B. Migas, V. L. Shaposhnikov, V. E. Borisenko, and F. Arnaud D'Avitaya, J. Phys. Chem. C 1932-7447 10.1021/jp106117y 114, 21013 (2010).
13. A. Iacomino, G. Cantele, F. Trani, and D. Ninno, J. Phys. Chem. C 1932-7447 10.1021/jp9090987 114, 12389 (2010).
14. T. He, Z. S. Hu, J. L. Li, and G. W. Yang, J. Phys. Chem. C 1932-7447 10.1021/jp203843j 115, 13837 (2011).
15. B. Aradi, P. Deák, H. A. Huy, A. Rosenauer, and T. Frauenheim, J. Phys. Chem. C 115, 18494 (2011).
16. T. Bredow, L. Giordano, F. Cinquini, and G. Pacchioni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.70.035419 70, 035419 (2004).
17. M. Ramamoorthy, D. Vanderbilt, and R. D. King-Smith, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.16721 49, 16721 (1994).
18. S. Bates, G. Kresse, and M. Gillan, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)00265-3 385, 386 (1997).
19. P. J. D. Lindan, N. M. Harrison, M. J. Gillan, and J. A. White, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.15919 55, 15919 (1997).
20. S. J. Thompson and S. P. Lewis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.073403 73, 073403 (2006). (Pubitemid 43276787)
21. K. J. Hameeuw, G. Cantele, D. Ninno, F. Trani, and G. Iadonisi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2136158 124, 024708 (2006). (Pubitemid 43100235)
22. A. Kiejna, T. Pabisiak, and S. W. Gao, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/17/009 18, 4207 (2006).
23. P. M. Kowalski, B. Meyer, and D. Marx, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.115410 79, 115410 (2009).
24. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002). (Pubitemid 34288362)
25. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
27. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
28. atom, a program for DFT calculations in atoms and pseudopotential generation, distributed as part of the siesta software package. See [http://www.icmab.es/siesta/atom].
29. W. Press, S. Teukolsky, W. Vetterling, and B. Flannery, Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, England, 1992).
30. S. Garcia-Gil, A. Garcia, N. Lorente, and P. Ordejón, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.075441 79, 075441 (2009).
31. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
32. J. K. Burdett, T. Hughbanks, G. J. Miller, J. W. Richardson, and J. V. Smith, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00246a021 109, 3639 (1987).
33. V. Jeanne-Rose and B. Poumellec, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/4/020 11, 1123 (1999).
34. F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2717168 126, 154703 (2007). (Pubitemid 46644950)
35. B. Hamad, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2009-00218-0 70, 163 (2009).
36. A. Amtout and R. Leonelli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.6842 51, 6842 (1995).
37. A. K. See and R. A. Bartynski, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.12064 50, 12064 (1994).
38. A Primer in Density Functional Theory, edited by C. Fiohais, F. Noqueira, and M. Marques (Springer, Berlin, 2003).
39. W. G. Aulbur, L. Jonsson, and J. W. Wilkins, Solid State Phys. 0081-1947 10.1016/S0081-1947(08)60248-9 54, 1 (1999).
40. W. Kang and M. S. Hybertsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.085203 82, 085203 (2010).
41. J. Junquera, M. Zimmer, P. Ordejón, and P. Ghosez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.155327 67, 155327 (2003).
42. J. F. Justo, R. D. Menezes, and L. V. C. Assali, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.045303 75, 045303 (2007).
43. R. Hoffmann, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.60.601 60, 601 (1988).