Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n = 1-9

Materials Chemistry and Physics

Volumn 130, Issue 1-2, 2011, Pages 196-202

  Zhang, Weiwei ^a   Han, Ye ^a   Yao, Shuyu ^a   Sun, Haiqing ^a  

^a SHANDONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Ab initio calculations; Computer modelling and simulation; Nanostructure; Oxides

Indexed keywords

AB INITIO CALCULATIONS; ATOMIC CLUSTERS; CIRCULAR STRUCTURES; CLUSTER STABILITY; COMPLEX SURFACE; COMPUTER MODELLING AND SIMULATION; GLOBAL MINIMA; HYBRID DENSITY FUNCTIONAL METHOD; OXYGEN ATOM; QUASI-LINEAR; REGULAR VARIATIONS; STABILITY ANALYSIS; STRUCTURAL RULES; STRUCTURE DESIGN; TI-O BONDS; TIO; TITANIUM ATOMS; TRANSITION-METAL OXIDES;

ATOMS; CALCULATIONS; COMPUTER SIMULATION; ISOMERS; METALLIC COMPOUNDS; STABILITY; TITANIUM; TITANIUM DIOXIDE;

TITANIUM COMPOUNDS;

EID: 80052555700     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2011.06.027     Document Type: Article

References (31)

1. A. Fujishima, and K. Honda Nature 238 1972 37 38
2. H. Zhang, and J.F. Banfield J. Mater. Chem. 8 1998 2073 2076
3. W. Zhang, S. Chen, S. Yu, and Y. Yin J. Cryst. Growth 308 2007 122 129
4. M. Barnes, A.J. Merer, and G.F. Metha J. Mol. Spectrosc. 181 1997 180 193
5. E.G. Bakalbassis, M.D. Stiakaki, A.C. Tsipis, and C.A. Tsipis Chem. Phys. 205 1996 389 399
6. S. Pierre, and L.P. Yvon J. Mater. Sci. 17 1982 2424 2430
7. W. Yu, and R.B. Freas J. Am. Chem. Soc. 112 1990 7126 7133
8. D. van Heijnsbergen, G. von Helden, M.A. Duncan, A.J.A. van Roij, and G. Meijer Phys. Rev. Lett. 83 1999 4983 4986
9. H.J. Zhai, and L.S. Wang J. Am. Chem. Soc. 129 2007 3022 3026
10. H. Wu, and L.S. Wang J. Chem. Phys. 107 1997 8221 8228
11. H.C. Choi, Y.M. Jung, and S.B. Kim Vib. Spectrosc. 37 2005 33 38
12. A.S. Barnard, P. Zapol, and L.A. Curtiss J. Chem. Theory Comput. 1 2005 107 116
13. A. Tilocca, and A. Selloni J. Chem. Phys. 119 2003 7445 7450
14. D.J. Mowbray, J.I. Martinez, J.M. Garcia Lastra, K.S. Thygesen, and K.W. Jacobsen J. Phys. Chem. C 113 2009 12301 12308
15. M. Calatayud, L. Maldonado, and C. Minot J. Phys. Chem. C 112 2008 16087 16095
16. M.V. Ramana, and D.H. Phillips J. Chem. Phys. 88 1988 2637 2640
17. Y. Liu, Y. Yuan, Z. Wang, K. Deng, C. Xiao, and Q. Li J. Chem. Phys. 130 2009 174308 174313
18. A. Hagfeldt, R. Bergstrom, H.O.G. Siegbahn, and S. Lunell J. Phys. Chem. 97 1993 12725 12730
19. K.S. Jeong, Ch. Chang, E. Sedlmayr, and D. sulzle J. Phys. B 33 2000 3417 3430
20. Z. Qu, and G. Kroes J. Phys. Chem. B 110 2006 8998 9007
21. S. Hamad, C.R.A. Catlow, S.M. Woodley, S. Lago, and J.A. Mejias J. Phys. Chem. B 109 2005 15741 15748
22. P. Persson, J.C.M. Gebhardt, and S. Lunell J. Phys. Chem. B 107 2003 3336 3339
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian Inc., Pittsburgh, PA, 1998.
24. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
25. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
26. M. Kaufman, J. Muenter, and W. Klemperer J. Chem. Phys. 47 1967 3365 4337
27. G.V. Chertihin, and L. Andrews J. Phys. Chem. 99 1995 6356 6366
28. T. Albert, F. Finocchi, and C. Noguera J. Chem. Phys. 113 2000 2238 2249
29. S. Li, and D.A. Dixon J. Phys. Chem. A 112 2008 6646 6666
30. V. Petkov, G. Holzhuter, U. Troge, T. Gerber, and B. Himmel J. Non-Cryst. Solids 231 1998 17 30
31. V. Van Hoang Phys. Status Solidi 244 2007 1280 1287