An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. the application to vinyl fluoride at rutile TiO2(1 1 0) surface

Computational Materials Science

Volumn 50, Issue 7, 2011, Pages 2080-2086

  Scaranto, J ^a,d   Mallia, G ^b,d   Harrison, N M ^b,c  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

^d University of Wisconsin Madison   (United States)

Author keywords

Adsorption energetics; Oxides; Periodic approach; Titanium dioxide; Vinyl fluoride

Indexed keywords

ADSORBED MOLECULES; ADSORPTION ENERGETICS; ADSORPTION ENERGIES; BINDING CONSTANT; EFFICIENT METHOD; PERIODIC APPROACH; RUTILE TIO; SUPER CELL; SURFACE ADSORPTION; VINYL FLUORIDE;

BINDING ENERGY; OXIDE MINERALS; TITANIUM; TITANIUM DIOXIDE; TITANIUM OXIDES;

ADSORPTION;

EID: 79954418889     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.02.011     Document Type: Article

References (53)

1. E.M. McCash Surface Chemistry 2002 Oxford University Press
2. R.E.A. Kelly, Y.J. Lee, and L.N. Kantorovich J. Phys. Chem. B 109 2005 11933
3. M. Saldyka, and Z. Mielke Chem. Phys. 308 2005 59
4. P.S. Sedano, PhD Thesis, University of Girona, 2001.
5. E. Sanchez-Garca, A. Mardyukov, A. Tekin, R. Crespo-Otero, L.A. Montero, W. Sander, G. Jansen, Chem. Phys. 343 (2008) 168, ISSN: 0301-0104, Theoretical Spectroscopy and Its Impact on Experiment (in honour of Sigrid D. Peyerimhoff).
6. A. Travert, A. Vimont, J.-C. Lavalley, V. Montouillout, M.R. Delgado, J.J.C. Pascual, and C.O. Arean J. Phys. Chem. B 108 2004 16499
7. H. Takahashi, K. Yuki, and T. Nitta Fluid Phase Equilib. 194-197 2002 153
8. Q. Li, Z. Liu, J. Cheng, W. Li, B. Gong, and J. Sun J. Molec. Struct.: THEOCHEM 896 2009 112
9. M. Cases, G. Frenking, M. Duran, and M. Sola Organometallics 21 2002 4182
10. C.F. Guerra, F.M. Bickelhaupt, J.G. Snijders, and E.J. Baerends J. Am. Chem. Soc. 122 2000 4117
11. C. Fonseca Guerra, F.M. Bickelhaupt, S. Saha, and F. Wang J. Phys. Chem. A 110 2006 4012 pMID: 16539424
12. L.L. Zhao, L. Jensen, and G.C. Schatz J. Am. Chem. Soc. 128 2006 2911 pMID: 16506770
13. G. Frenking, K. Wichmann, N. Fröhlich, C. Loschen, M. Lein, J. Frunzke, and V.M. Rayon Coord. Chem. Rev. 238 2003 55
14. F. Bessac, and G. Frenking Inorg. Chem. 42 2003 7990
15. Y. Kan J. Molec. Struct.: THEOCHEM 805 2007 127 ISSN: 0166-1280
16. Z. Zhu, M. Brynda, R.J. Wright, R.C. Fischer, W.A. Merrill, E. Rivard, R. Wolf, J.C. Fettinger, M.M. Olmstead, and P.P. Power J. Am. Chem. Soc. 129 2007 10847
17. M.-L. Bocquet, P. Sautet, J. Cerda, C.I. Carlisle, M.J. Webb, and D.A. King J. Am. Chem. Soc. 125 2003 3119
18. A. Valcarcel, A. Clotet, J.M. Ricart, F. Delbecq, and P. Sautet Surf. Sci. 549 2004 121
19. C. Morin, D. Simon, and P. Sautet J. Phys. Chem. B 108 2004 5653
20. B. Wang, S. Gnther, J. Wintterlin, and M.L. Bocquet New J. Phys. 12 2010 043041
21. R. Kakkar, P.N. Kapoor, and K.J. Klabunde J. Phys. Chem. B 108 2004 18140
22. C. Morin, D. Simon, and P. Sautet Surf. Sci. 600 2006 1339
23. O. Saengsawang, T. Remsungnen, S. Fritzsche, R. Haberlandt, and S. Hannongbua J. Phys. Chem. B 109 2005 5684
24. W. Klopper, J.G.C.M. van Duijneveldt-van de Rijdt, and F.B. van Duijneveldt Phys. Chem. Chem. Phys. 2 2000 2227
25. M. Torrent, D. Mansour, E.P. Day, and K. Morokuma J. Phys. Chem. A 105 2001 4546
26. F. Cinquini, F. Delbecq, and P. Sautet Phys. Chem. Chem. Phys. 11 2009 11546
27. J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, C. Becker, and K. Wandelt J. Phys. Chem. C 114 2010 1073
28. K.H. Kim, and Y. Kim J. Phys. Chem. A 112 2008 1596 pMID: 18220375
29. D. del Rio, G. Schubert, I. Papai, and A. Galindo J. Organomet. Chem. 663 2002 83
30. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
31. F. Jensen Chem. Phys. Lett. 261 1996 633
32. F. Jensen Introduction to Computational Chemistry 1999 John Wiley and Sons Ltd.
33. F.B. van Duijneveldt, J.G.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe Chem. Rev. 94 1994 1873
34. J. Sauer, P. Ugliengo, E. Garrone, and V.R. Saunders Chem. Rev. 94 1994 2095
35. J. Scaranto, PhD Thesis, Venice, 2007. .
36. J. Scaranto, and S. Giorgianni J. Phys. Chem. C 111 2007 11039
37. J. Scaranto, and S. Giorgianni J. Molec. Struct.: THEOCHEM 858 2008 72
38. 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, et al., CRYSTAL09 User's Manual, Universit di Torino, Torino, 2010.
39. J. Muscat, PhD Thesis, University of Manchester, 1999.
40. P.C. Hariharan, and J.A. Pople Theoret. Chim. Acta 28 1973 213
41. A.D. Becke J. Chem. Phys. 98 1993 5648
42. N.M. Harrison, X.G. Wang, J. Muscat, and M. Scheffler Faraday Discuss. 114 1999 305
43. V. Swamy, J. Muscat, J.D. Gale, and N.M. Harrison Surf. Sci. 504 2002 115
44. R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton, and N.M. Harrison Phys. Rev. Lett. 94 2005 246102
45. N. Wilson, J. Muscat, D. Mkhonto, P. Ngoepe, and N. Harrison Phys. Rev. B 71 2005 075202
46. N. Wilson, S. Russo, J. Muscat, and N. Harrison Phys. Rev. B 72 2005 024110
47. A.W.J. Muscat, and N.M. Harrison Chem. Phys. Lett. 342 2001 397
48. X.-B. Feng, and N.M. Harrison Phys. Rev. B 69 2004 035114 (pages 5).
49. M. Schmidt, W. R II, P.G. Radaelli, K. Refson, N.M. Harrison, and S.W. Cheong Phys. Rev. Lett. 92 2004 056402 (pages 4).
50. F. Cor, M. Alfredsson, G. Mallia, D. Middlemiss, W. Mackrodt, R. Dovesi, and R. Orlando N. Kaltsoyannis, J. McGrady, Principles and Applications of Density Functional Theory in Inorganic Chemistry II Structure and Bonding vol. 113 2004 Springer Berlin/Heidelbergpp 171 232 doi:10.1007/b9794.
51. G. Mallia, R. Orlando, M. Llunell, and R. Dovesi C. Catlow, E. Kotomin, Computational Materials Science Nato Science Series III: Computer and Systems Sciences vol. 187 2003 IOS Press Amsterdam 102 121
52. J. Scaranto, G. Mallia, S. Giorgianni, C.M. Zicovich-Wilson, B. Civalleri, and N.M. Harrison Surf. Sci. 600 2006 305
53. J. Scaranto, A. Pietropolli Charmet, P. Stoppa, and S. Giorgianni J. Mol. Struct. 741 2005 213