A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(1 1 0) surface

Surface Science

Volumn 600, Issue 2, 2006, Pages 305-317

  Scaranto, J ^a,b   Mallia, G ^b   Giorgianni, S ^a   Zicovich Wilson, C M ^c   Civalleri, B ^d   Harrison, N M ^b,e  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

^d UNIVERSITY OF TURIN   (Italy)

^e DARESBURY LABORATORY   (United Kingdom)

Author keywords

Adsorption; Density functional calculations; Titanium oxide; Vibrations of adsorbed molecules

Indexed keywords

ADSORPTION; ELECTROSTATICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SURFACE CHEMISTRY; TITANIUM OXIDES; VINYL RESINS;

DENSITY FUNCTIONAL CALCULATIONS; LATERAL INTERACTIONS; VIBRATIONS OF ADSORBED MOLECULES;

FLUORINE CONTAINING POLYMERS;

EID: 31144473028     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.10.032     Document Type: Article

References (64)

1. State of California, Environmental Protection Agency, Office of Environmental Health Hazard Assessment Drinking Water and Toxic Enforcement Act of 1986, Chemicals known to the state to cause cancer or reproductive toxicity, March 4, 2005.
2. Recommendation of Occupational Exposure Limits, The Japan Society for Occupational Health, J. Occup. Health 46 (2004) 329.
3. Public Comments on 21 Substances, Mixtures and Exposure Circumstances Proposed for Listing in the Report on Carcinogens, twelfth ed., Department of Health and Human Services, Federal Register 69 (97) (2004) 28940 (Wednesday May 19).
4. A.L. Linsebigler, G. Lu, and J.T.J. Yates Chem. Rev. 95 1995 735
5. D.M. Blake, Bibliography of Work on the Heterogeneous Photocatalytic Removal of Hazardous Compounds from Water and Air, NREL/TP-510-31319, National Renewable Energy Laboratory, Golden, CO, Available from the National Technical Information Service, Springfield, VA 22161, 2001.
6. M.R. Nimlos, W.A. Jacoby, D.M. Blake, and T.A. Milne Environ. Sci. Technol. 27 1993 732
7. J. Fan, and J.J.T. Yates J. Am. Chem. Soc. 118 1996 4686
8. M.D. Driessen, A.L. Goodman, T.M. Miller, G.A. Zaharias, and V.H. Grassian J. Phys. Chem. B 102 1998 549
9. T. Sano, N. Negishi, S. Kutsuna, and K. Takeuchi J. Mol. Catal. A: Chem. 168 2001 233
10. M. Mohseni, and A. David Appl. Catal. B: Environ. 46 2003 219
11. J. Scaranto, A. Pietropolli Charmet, P. Stoppa, and S. Giorgianni J. Mol. Struct. 741 2005 213
12. L.S. Dubrovinsky, N.A. Dubrovinskaia, V. Swamy, J. Muscat, N.M. Harrison, R. Ahuja, B. Holm, and B. Johansson Nature 410 2001 653
13. J. Muscat, V. Swamy, and N.M. Harrison Phys. Rev. B 65 2002 224112
14. U. Diebold Surf. Sci. Rep. 48 2003 53
15. B. Silvi, N. Fourati, R. Nada, and C.R.A. Catlow J. Phys. Chem. Solids 52 1991 1005
16. P. Reinhardt, and B.A. Heß Phys. Rev. B 50 1994 12015
17. K.M. Glassford, and J.R. Chelikowsky Phys. Rev. B 46 1992 1284
18. C. Lee, P. Ghosez, and X. Gonze Phys. Rev. B 50 1994 13379
19. M. Ramamoorthy, R. King-Smith, and D. Vanderbilt Phys. Rev. B 49 1994 16721
20. P.J.D. Lindan, N.M. Harrison, J.M. Holender, M.J. Gillan, and M.C. Payne Surf. Sci. 364 1996 431
21. P. Reinhardt, B.A. Heß, and M. Causa Int. J. Quantum Chem. 58 1996 297
22. P.J.D. Lindan, J. Muscat, S. Bates, N.M. Harrison, and M. Gillan Faraday Discuss. 106 1997 135
23. K. Rosciszewski, K. Doll, B. Paulus, P. Fulde, and H. Stoll Phys. Rev. B 57 1998 14667
24. V.E. Henrich, and A.F. Cox The Surface Science of Metal Oxide 1993 Cambridge University Press Cambridge
25. H. Onishi, and Y. Iwasaka Surf. Sci. 313 1994 L783
26. P. Murray, N. Condon, and G. Thornton Phys. Rev. B 51 1995 10989
27. U. Diebold, J.F. Anderson, K.O. Ng, and D. Vanderbilt Phys. Rev. Lett. 77 1996 1322
28. G. Charlton, P.B. Howes, C.L. Nicklin, P. Steadman, J.S.G. Taylor, C.A. Muryn, S.P. Harte, J. Mercer, R. McGrath, D. Norman, T.S. Turner, and G. Thornton Phys. Rev. Lett. 78 1997 495
29. B. Hird, and R.A. Armstrong Surf. Sci. Lett. 385 1997 L1023
30. R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton, and N.M. Harrison Phys. Rev. Lett. 94 2005 246102
31. D. Vogtenhuber, R. Podloucky, A. Neckel, S.G. Steinemann, and A.J. Freeman Phys. Rev. B 49 1994 2099
32. P. Lindan, N.M. Harrison, M.J. Gillan, and J.A. White Phys. Rev. B 55 1997 15919
33. N.M. Harrison, X.G. Wang, J. Muscat, and M. Scheffler Faraday Discuss. 114 1999 305
34. V. Swamy, J. Muscat, J.D. Gale, and N.M. Harrison Surf. Sci. 504 2002 115
35. A.D. Becke J. Chem. Phys. 98 1993 5648
36. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush, P. D'Arco, and M. Llunell CRYSTAL03 User's Manual 2003 Università di Torino Torino
37. C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, R. Orlando, and R. Dovesi J. Comput. Chem. 25 2004 1873
38. F. Pascale, C. Zicovich-Wilson, F. Lopez, B. Civalleri, R. Orlando, and R. Dovesi J. Comput. Chem. 25 2004 888
39. J. Muscat, PhD thesis, University of Manchester, 1999.
40. J. Muscat, N.M. Harrison, and G. Thornton Phys. Rev. B 59 1999 2320
41. P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213
42. C. Pisani, R. Dovesi, and C. Roetti Hartree-Fock ab initio Treatment of Crystalline Systems Lecture Notes in Chemistry vol. 48 1988 Springer Verlag Heidelberg
43. K. Doll, V. Saunders, and N.M. Harrison Int. J. Quantum Chem. 82 2001 1
44. B. Civalleri, P. D'Arco, R. Orlando, V. Saunders, and R. Dovesi Chem. Phys. Lett. 348 2001 131
45. G. Cangiani, A. Baldereschi, M. Posternak, and H. Krakauer Phys. Rev. B 69 2004 121101
46. S. Bates, G. Kresse, and M.J. Gillan Surf. Sci. 385 1997 386
47. T. Bredow, L. Giordano, F. Cinquini, and G. Pacchioni Phys. Rev. B 70 2004 035419
48. D.R.J. Lide, and D. Christensen Spectrochim. Acta 17 1961 665
49. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
50. J. Scaranto, G. Mallia, N.M. Harrison, in preparation.
51. D.W. Fisher Phys. Rev. B 5 1972 4219
52. Z. Zhang, S.P. Jeng, and V.E. Henrich Phys. Rev. B 43 1991 12004
53. A. Ferreira da Silva, I. Pepe, C. Persson, J. Souza de Almeida, C. Moyses Araujo, R. Ahuja, B. Johansson, C.Y. An, and J.-H. Guo Phys. Scr. T109 2004 180
54. K.F. Hellwege, and O. Madelung Numerical Data and Functional Relationships in Science and Technology New Series, Group III vol. 17(g) 1984 Landolt-Bornestein Berlin
55. J. Muscat, A. Wander, and N.M. Harrison Chem. Phys. Lett. 342 2001 397
56. R.L. Martin, and F. Illas Phys. Rev. Lett. 79 1997 1539
57. F. Illas, and R.L. Martin J. Chem. Phys. 108 1998 2519
58. I.P.R. de Moreira, F. Illas, and R.L. Martin Phys. Rev. B 65 2002 155102
59. F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, and R. Orlando J. McGrady N. Kaltsoyannis Density Functional Theory in Inorganic Chemistry, Structure and Bonding vol. 113 2004 Springer-Verlag Heidelberg 171
60. D.C. McKean Spectrochim. Acta A 31 1975 1167
61. W.J. Hehre, L. Radom, P.v.R. Schleyer, and J. Pople Ab initio Molecular Orbital Theory 1986 Wiley New York
62. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
63. R. Elst, and A. Oskam J. Mol. Spectrosc. 39 1971 357
64. B. Bak, and D. Christensen Spectrochim. Acta 12 1958 355