Structure, electronic, and optical properties of TiO 2 atomic clusters: An ab initio study

Journal of Chemical Physics

Volumn 135, Issue 24, 2011, Pages

  Chiodo, Letizia ^a,b   Salazar, Martin ^c   Romero, Aldo H ^c   Laricchia, Savio ^a   Sala, Fabio Della ^a,d   Rubio, Angel ^b  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

^c DEPARTAMENTO DE FÍSICA   (Mexico)

^d CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO STUDY; ATOMIC CLUSTERS; BULK PHASE; COMPLEX NANOSTRUCTURES; ELECTRONIC GAP; EXCITONIC EFFECT; FUNCTIONALS; INORGANIC MOLECULES; MANY-BODY TECHNIQUES; OPTICAL GAP; PHOTON ABSORPTIONS; PHOTOVOLTAICS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIO;

ATOMIC BEAMS; CHARGE TRANSFER; MOLECULAR DYNAMICS; NANOSTRUCTURES; OPTICAL PROPERTIES; PHOTOCATALYSIS; TITANIUM DIOXIDE;

DENSITY FUNCTIONAL THEORY;

NANOMATERIAL; TITANIUM; TITANIUM DIOXIDE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

MOLECULAR DYNAMICS SIMULATION; NANOSTRUCTURES; QUANTUM THEORY; TITANIUM;

EID: 84855269217     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3668085     Document Type: Article

References (96)

1. A. Heller, Science 223, 1141 (1984). 10.1126/science.223.4641.1141
2. M. Grätzel, Nature 414, 338 (2001). 10.1038/35104607 (Pubitemid 33097816)
3. M. Grätzel, J. Photochem. Photobiol. C 4, 145 (2003). 10.1016/S1389-5567(03)00026-1 (Pubitemid 37379176)
4. D. V. Bavykin, J. M. Friedrich, and F. C. Walsh, Adv. Mater. 18, 2807 (2006). 10.1002/adma.200502696 (Pubitemid 44759482)
5. K. M. Glassford and J. R. Chelikovsy, Phys. Rev. B 45, 3874 (1992). 10.1103/PhysRevB.45.3874
6. K. M. Glassford and J. R. Chelikovsy, Phys. Rev. B 46, 1284 (1992). 10.1103/PhysRevB.46.1284
7. R. Asahi, Y. Taga, W. Mannstadt, and A. J. Freeman, Phys. Rev. B 61, 7459 (2000). 10.1103/PhysRevB.61.7459
8. M. Mikami, S. Nakamura, O. Kitao, H. Arakawa, and X. Gonze, Jpn. J. Appl. Phys. 39, L847 (2000). 10.1143/JJAP.39.L847
9. N. Hosaka, T. Sekiya, C. Satoko, and S. Kurita, J. Phys. Soc. Jpn 66, 877 (1997). 10.1143/JPSJ.66.877
10. L. K. Dash, F. Bruneval, V. Trinité, N. Vast, and L. Reining, Comput. Mater. Sci. 38, 482 (2007). 10.1016/j.commatsci.2005.09.010 (Pubitemid 44880640)
11. S.-D. Mo and W. Y. Ching, Phys. Rev. B 51, 13023 (1995). 10.1103/PhysRevB.51.13023
12. H. Tang, F. Levy, H. Berger, and P. E. Schmid, Phys. Rev. B. 52, 7771 (1995). 10.1103/PhysRevB.52.7771
13. N. Hosaka, T. Sekiya, and S. Kurita, J. Lumin. 72, 874 (1997). 10.1016/S0022-2313(96)00253-0
14. L. Chiodo, J. M. Garca-Lastra, A. Iacomino, S. Ossicini, J. Zhao, H. Petek, and A. Rubio, Phys. Rev. B 82, 045207 (2010). 10.1103/PhysRevB.82.045207
15. U. Diebold, Surf. Sci. Rep. 48, 53 (2003). 10.1016/S0167-5729(02)00100-0
16. R. A. Evarestov and A. V. Bandura, Int. J. Quantum Chem. 96, 282 (2004). 10.1002/qua.10764
17. M. Ramamoorthy, D. Vanderbilt, and R. D. King-Smith, Phys. Rev. B 49, 16721 (1994). 10.1103/PhysRevB.49.16721
18. R. A. Evarestov and A. V. Bandura, Surf. Sci. 603, L117 (2009). 10.1016/j.susc.2009.07.041
19. H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, and H. Catalette, Theor. Chem. Acc. 117, 565 (2007). 10.1007/s00214-006-0189-y
20. G. S. Herman, Z. Dohnlek, N. Ruzycki, and U. Diebold, J. Phys. Chem. B 107, 2788 (2003). 10.1021/jp0275544
21. D. Vogtenhuber, R. Podloucky, A. Neckel, S. G. Steinemann, and A. J. Freeman, Phys. Rev. B 49, 2099 (1994). 10.1103/PhysRevB.49.2099
22. M. Lazzeri, A. Vittadini, and A. Selloni, Phys. Rev. B 63, 155409 (2001). 10.1103/PhysRevB.63.155409
23. Y. Liang, S. Gan, S. A. Chambers, and E. I. Altman, Phys. Rev. B 63, 235402 (2001). 10.1103/PhysRevB.63.235402
24. A. S. Barnard, S. Erdin, Y. Lin, P. Zapol, and J. W. Halley, Phys. Rev. B 73, 205405 (2006). 10.1103/PhysRevB.73.205405 (Pubitemid 43693074)
25. A. S. Barnard and P. Zapol, J. Phys. Chem. B 108, 18435 (2004). 10.1021/jp0472459
26. 2: nanostructuring, doping and molecular-oxide interactions., in Computational Studies of New Materials: From Nanostructures to Bulk Energy Conversion Materials, edited by, T. F. George, D. Jelski, R. R. Letfullin, and, G. Zhang, (World Scientific, Singapore, 2011).
27. M. R. Ranade, A. Navrotsky, H. Z. Zhang, J. F. Banfield, S. H. Elder, A. Zaban, P. H. Borse, S. K. Kulkarni, G. S. Doran, and H. J. Whitfield, Proc. Natl. Acd. Sci. U.S.A. 99, 6476 (2002). 10.1073/pnas.251534898 (Pubitemid 34492354)
28. D. J. Mowbray, J. I. Martinez, J. M. Garca-Lastra, K. S. Thygesen, and K. W. Jacobsen, J. Phys. Chem. C 113, 12301 (2009). 10.1021/jp904672p
29. S. A. Shevlin and S. M. Woodley, J. Phys. Chem. C 114, 17333 (2010). 10.1021/jp104372j
30. A. A. Gribb and J. F. Banfield, Am. Mineral. 82, 717 (1997).
31. H. Zhang and J. F. Banfield, J. Mater. Chem. 8, 2073 (1998). 10.1039/a802619j
32. J. Muscat, V. Swamy, and N. Harrison, Phys. Rev. B 65, 224112 (2002). 10.1103/PhysRevB.65.224112
33. G. Giorgi, M. Palummo, L. Chiodo, and K. Yamashita, Phys. Rev. B 84, 073404 (2011). 10.1103/PhysRevB.84.073404
34. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
35. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133, (1965). 10.1103/PhysRev.140.A1133
36. A. Selloni, Nature Mater. 7, 613 (2008). 10.1038/nmat2241
37. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, England, 2000).
38. S. Li and D. A. Dixon, J. Phys. Chem. A 112, 6646 (2008). 10.1021/jp800170q
39. L. Hedin, Phys. Rev. 139, A976 (1965). 10.1103/PhysRev.139.A796
40. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986). 10.1103/PhysRevB.34.5390
41. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B 37, 10159 (1988). 10.1103/PhysRevB.37.10159
42. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998). 10.1088/0034-4885/61/3/002
43. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). 10.1103/RevModPhys.74.601
44. Time-Dependent Density Functional Theory, edited by, M. A. L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and, E. K. U. Gross, (Springer, Berlin, 2006), Vol. 706.
45. A. Iacomino, G. Cantele, D. Ninno, I. Marri, and S. Ossicini, Phys. Rev. B 78, 075405 (2008). 10.1103/PhysRevB.78.075405
46. F. De Angelis, A. Tilocca, and A. Selloni, J. Am. Chem. Soc. 126, 15024 (2004). 10.1021/ja045152z (Pubitemid 39557251)
47. F. De Angelis, S. Fantacci, and A. Selloni, Nanotechnology 19, 424002 (2008). 10.1088/0957-4484/19/42/424002
48. W. R. Duncan and O. V. Prezhdo, Annu. Rev. Phys. Chem. 58, 143 (2007). 10.1146/annurev.physchem.58.052306.144054 (Pubitemid 46877588)
49. W. R. Duncan, C. F. Craig, and O. V. Prezhdo, J. Am. Chem. Soc. 129, 8528 (2007). 10.1021/ja0707198 (Pubitemid 47066515)
50. O. V. Prezhdo, W. R. Duncan, and V. V. Prezhdo, Acc. Chem. Res. 41, 339 (2008). 10.1021/ar700122b
51. W. R. Duncan and O. V. Prezhdo, J. Am. Chem. Soc. 130, 9756 (2008). 10.1021/ja800268x
52. F. Balletto and R. Ferrando, Rev. Mod. Phys. 77, 371 (2005). 10.1103/RevModPhys.77.371 (Pubitemid 41490661)
53. Z.-W. Qu and G.-J. Kroes, J. Phys. Chem. B 110, 8998 (2006). 10.1021/jp056607p (Pubitemid 43828990)
54. D. J. Taylor and M. J. Paterson, J. Chem. Phys. 133, 204302 (2010). 10.1063/1.3515477
55. F. Grein, J. Chem. Phys. 126, 034313 (2007). 10.1063/1.2429062 (Pubitemid 46146441)
56. A. Hagfeldt, R. Bergstriim, H. O. G. Siegbahn, and S. Lunell, J. Phys. Chem. 97, 12725 (1993). 10.1021/j100151a016
57. A. C. Tsipis and C. A. Tsipis, Phys. Chem. Chem. Phys. 1, 4453 (1999). 10.1039/a904269e
58. S. Lago, J. A. Mejas, S. Hamad, C. R. A. Catlow, and S. M. Woodley, J. Phys. Chem. B 109, 15741 (2005). 10.1021/jp0521914 (Pubitemid 41321488)
59. Z.-W. Qu and G.-J. Kroes, J. Phys. Chem. C 111, 16808 (2007). 10.1021/jp073988t (Pubitemid 350207438)
60. T. Albaret, F. Finocchi, and C. Noguera, J. Chem. Phys. 113, 2238 (2000). 10.1063/1.482038
61. T. Albaret, F. Finocchi, and C. Noguera, Faraday Discuss. 114, 285 (1999). 10.1039/a903066b
62. I. Onal, S. Soyer, and S. Senkan, Surf. Sci. 600 2457 (2006). 10.1016/j.susc.2006.04.004 (Pubitemid 44172890)
63. P. C. Redfern, P. Zapol, L. A. Curtiss, T. Rajh, and M. C. Thurnauer, J. Phys. Chem. B 107, 11419 (2003). 10.1021/jp0303669
64. Z. Guo, W. Z. Liang, Y. Zhao, and G. H. Chen, J. Phys. Chem. C 112, 16655 (2008). 10.1021/jp802007h
65. R. Snchez-de-Armas, M. A. San-Miguel, J. Oviedo, A. Mrquez, and J. F. Sanz, Phys. Chem. Chem. Phys. 13, 1506 (2011). 10.1039/c0cp00906g
66. D. Zhang, H. Sun, J. Liu, and C. Liu, J. Phys. Chem. C 113, 21 (2009). 10.1021/jp808819x
67. H. Zhang, B. Chen, J. F. Banfield, and G. A. Waychunas, Phys. Rev. B 78, 214106 (2008). 10.1103/PhysRevB.78.214106
68. A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Phys. Status Solildi B 243, 2465 (2006). 10.1002/pssb.200642067 (Pubitemid 44368981)
69. See http://www.turbomole.com for TURBOMOLE V6, 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007.
70. B. Delley, J. Chem. Phys. 92, 508 (1990). 10.1063/1.458452
71. B. Delley, J. Chem. Phys. 94, 7245 (1991). 10.1063/1.460208
72. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
73. D. D. Koelling and B. N. Harmon, J. Phys. C 10, 3107 (1977). 10.1088/0022-3719/10/16/019
74. P. Pyykko, Chem. Rev. 88, 563 (1988). 10.1021/cr00085a006
75. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys. Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
76. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). 10.1103/PhysRevB.51.4014
77. K. Schonhammer and O. Gunnarsson, J. Phys. C 20, 3675 (1987). 10.1088/0022-3719/20/24/010
78. J. Simons and K. D. Jordan, Chem. Rev. 87, 535 (1987). 10.1021/cr00079a004
79. A. Marini, C. Hogan, M. Grüning, and D. Varsano, Comput. Phys. Commun. 180, 1392 (2009). 10.1016/j.cpc.2009.02.003
80. C. A. Rozzi, D. Varsano, A. Marini, E. K. U. Gross, and A. Rubio, Phys. Rev. B 73, 205119 (2006). 10.1103/PhysRevB.73.205119 (Pubitemid 43799917)
81. B. I. Lundqvist, Phys. Kondens. Mater. 6, 193 (1967); 10.1007/BF02422716
82. B. I. Lundqvist, Phys. Kondens. Mater. 6, 206 (1967); 10.1007/BF02422717
83. A. W. Overhauser, Phys. Rev. B 3, 1888 (1971). 10.1103/PhysRevB.3.1888
84. M. Palummo, C. Hogan, F. Sottile, P. Bagala, and A. Rubio, J. Chem. Phys. 131, 084102 (2009). 10.1063/1.3204938
85. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
86. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
87. See SUPPL.ementary material at http://dx.doi.org/10.1063/1.3668085 E-JCPSA6-135-026147 for structures of chain-like, ring-like, rutile-like and anatase-like clusters and for ground state electronic properties of anatase-like clusters.
88. H.-J. Zhai and L.-S. Wang, J. Am. Chem. Soc. 129, 3022 (2007). 10.1021/ja068601z (Pubitemid 46417980)
89. L. Thulin and J. Guerra, Phys. Rev. B 77, 195112 (2008). 10.1103/PhysRevB.77.195112
90. W. Kang and M. S. Hybertsen, Phys. Rev. B 82, 085203 (2010). 10.1103/PhysRevB.82.085203
91. M. E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D. Salahub, and J.-P. Daudey, J. Chem. Phys. 113, 7062 (2000). 10.1063/1.1313558 (Pubitemid 32021203)
92. Z.-L. Cai, K. Sendt, and J. R. Reimers, J. Chem. Phys. 117, 5543 (2002). 10.1063/1.1501131 (Pubitemid 35170658)
93. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003). 10.1063/1.1590951
94. D. J. Tozer, J. Chem. Phys. 119, 12697 (2003). 10.1063/1.1633756
95. S. Grimme and M. Parac, ChemPhysChem 4, 292 (2003). 10.1002/cphc. 200390047
96. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004). 10.1021/ja039556n (Pubitemid 38391893)