Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Substituting a copper atom modifies the melting of aluminum clusters
Heat capacities have been measured for Aln−1Cu− clusters (n=49–62) and compared with results for pure Aln+" align="middle"/> clusters. Aln−1Cu− and Aln+" align="middle"/>...
Next Article
Brownian dynamics simulations of two-dimensional model for hopping times
Brownian dynamics simulations are used to study the mean first passage time for a hard disk diffusing in a channel. The disk has to hop pass another disk with the same diameter but fixed in contact w...

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

J. Chem. Phys. 129, 124710 (2008); doi:10.1063/1.2982923

Published 26 September 2008 | See: Erratum

You are not logged in to this journal. Log in

Rosendo Valero,1 José R. B. Gomes,2 Donald G. Truhlar,1 and Francesc Illas3
1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
2CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
3Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès, 08028 Barcelona, Spain
The adsorption of CO on Mg(001) constitutes a challenge for current density functional approximations because of its weak interaction character. In the present work we show that the M06-2X and M06-HF exchange-correlation functionals are the first ones to provide a simultaneously satisfactory description of adsorbate geometry, vibrational frequency shift, and adsorption energy of CO on MgO(001). For a sufficiently large embedded cluster model, the three functionals of the M06 family—which contain a nonzero percentage of Hartree–Fock exchange (M06, M06-2X, and M06-HF)—all predict positive C–O vibrational shifts, in agreement with the experimental findings, while the local M06-L functional gives large negative shifts. Moreover, the shifts computed with the M06-2X and M06-HF potentials are in good agreement with the experimental shift of +14  cm−1. The interaction energy (De) calculated with M06-2X and M06-HF is ~6.0  kcal/mol, which agrees well with the De value (~4  kcal/mol) deduced from the D0 obtained in thermal desorption measurements on single-crystal surfaces. ©2008 American Institute of Physics
History: Received 6 August 2008; accepted 27 August 2008; published 26 September 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/124710/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (213 kB) View Cart

ERRATUM

  1. Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]
    Rosendo Valero et al.
    J. Chem. Phys. 130, 059901 (2009)

KEYWORDS and PACS

Keywords
PACS
  • 73.20.Hb
    Surface impurity and defect levels; energy states of adsorbed species
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.15.Ap
    Basis sets and related methodology (condensed matter electronic structure)
  • 71.45.Gm
    Exchange, correlation, dielectric and magnetic response functions, plasmons
  • 68.43.Fg
    Adsorbate structure (binding sites, geometry)
  • 68.43.Mn
    Adsorption kinetics
  • YEAR: 2008

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (73)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. S. Furuyama, H. Fujii, M. Kawamura, and T. Morimoto, J. Phys. Chem. 82, 1028 (1978).
  2. E. A. Paukshtis, R. I. Soltanov, and N. E. Yurchenko, React. Kinet. Catal. Lett. 16, 93 (1981).
  3. C. R. Henry, C. Chapon, and C. Duriez, J. Chem. Phys. 95, 700 (1991).
  4. J. W. He, C. A. Estrada, J. S. Corneille, M. C. Wu, and D. W. Goodman, Surf. Sci. 261, 164 (1992).
  5. K. M. Neyman and N. Rösch, Chem. Phys. 168, 267 (1992).
  6. K. M. Neyman and N. Rösch, Ber. Bunsenges. Phys. Chem. 96, 1711 (1992).
  7. M. A. Nygren, L. G. M. Petterson, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 100, 2010 (1994).
  8. J. A. Mejías, A. M. Márquez, J. Fernández Sanz, M. Fernández-García, J. M. Ricart, C. Sousa, and F. Illas, Surf. Sci. 327, 59 (1995).
  9. E. A. Colbourn and W. C. Mackrodt, Surf. Sci. 117, 571 (1982).
  10. S. A. Pope, I. H. Hillier, M. F. Guest, E. A. Colbourn, and J. Kendrick, Surf. Sci. 139, 299 (1984).
  11. E. A. Colbourn and W. C. Mackrodt, Surf. Sci. 143, 391 (1984).
  12. R. Dovesi, R. Orlando, F. Ricca, and C. Roetti, Surf. Sci. 186, 267 (1987).
  13. C. Pisani, R. Dovesi, R. Nada, and S. Tamiro, Surf. Sci. 216, 489 (1989).
  14. S. Utamapanya, J. V. Ortiz, and K. J. Klabunde, J. Am. Chem. Soc. 111, 799 (1989).
  15. G. Pacchioni, F. Cogliandro, and P. S. Bagus, Surf. Sci. 255, 344 (1991).
  16. G. Pacchioni, F. Cogliandro, and P. S. Bagus, Int. J. Quantum Chem. 42, 1115 (1992).
  17. G. Pacchioni, K. M. Neyman, and N. Rösch, J. Electron Spectrosc. Relat. Phenom. 69, 13 (1994).
  18. K. M. Neyman, S. Ph. Ruzankin, and N. Rösch, Chem. Phys. Lett. 246, 546 (1995).
  19. A. G. Pelmenschikov, G. Morosi, A. Gamba, and S. Coluccia, J. Chem. Phys. 99, 15018 (1995).
  20. M. A. Nygren and L. G. M. Pettersson, J. Chem. Phys. 105, 9339 (1996).
  21. K. Jug and G. Geudtner, J. Chem. Phys. 105, 5285 (1996).
  22. I. V. Yudanov, V. A. Nasluzov, K. M. Neyman, and N. Rösch, Int. J. Quantum Chem. 65, 975 (1997).
  23. A. G. Pelmenschikov, G. Morosi, A. Gamba, and S. Coluccia, J. Phys. Chem. B 102, 2226 (1998).
  24. L. Chen, R. Wu, N. Kioussis, and Q. Zhang, Chem. Phys. Lett. 290, 255 (1998).
  25. F. Illas, G. Pacchioni, A. Pelmenschikov, L. G. M. Petterson, R. Dovesi, C. Pisani, K. M. Neyman, and N. Rösch, Chem. Phys. Lett. 306, 202 (1999).
  26. R. Wu and Q. Zhang, Chem. Phys. Lett. 306, 205 (1999).
  27. T. A. Wesolowski, N. Vulliermet, and J. Weber, J. Mol. Struct.: THEOCHEM 458, 151 (1999).
  28. J. A. Snyder, D. R. Alfonso, J. E. Jaffe, Z. Lin, A. C. Hess, and M. Gutowski, J. Phys. Chem. B 104, 4717 (2000).
  29. A. Damin, R. Dovesi, A. Zecchina, and P. Ugliengo, Surf. Sci. 479, 255 (2001).
  30. P. Ugliengo and A. Damin, Chem. Phys. Lett. 366, 683 (2002)
    31. 370, 589 (2003).
  31. W. S. Abdel Halim, Appl. Surf. Sci. 253, 8974 (2007).
  32. G. Spoto, E. N. Gribov, G. Ricchiardi, A. Damin, D. Scarano, S. Bordiga, C. Lamberti, and A. Zecchina, Prog. Surf. Sci. 76, 71 (2004).
  33. Y. Xu, J. Li, Y. Zhang, and W. Chen, Surf. Sci. 525, 13 (2003).
  34. R. Wichtendahl, M. Rodríguez-Rodrigo, U. Härtel, H. Kuhlenbeck, and H. -J. Freund, Surf. Sci. 423, 90 (1999).
  35. G. Pacchioni, C. Sousa, F. Illas, F. Parmigiani, and P. S. Bagus, Phys. Rev. B 48, 11573 (1993).
  36. E. Platero, D. Scarano, G. Spoto, and A. Zecchina, Faraday Discuss. Chem. Soc. 80, 183 (1985).
  37. P. S. Bagus, K. Hermann, and C. W. Bauschlicher, J. Chem. Phys. 81, 1966 (1984)
    38. 80, 4378 (1984).
  38. P. S. Bagus and F. Illas, J. Chem. Phys. 96, 8962 (1992).
  39. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
  40. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
  41. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
  42. T. Ziegler, Chem. Rev. (Washington, D.C.) 91, 651 (1991).
  43. P. S. Bagus and W. Müller, Chem. Phys. Lett. 115, 540 (1985).
  44. W. Müller and P. S. Bagus, J. Vac. Sci. Technol. A 3, 1623 (1985).
  45. F. Illas, S. Zurita, J. Rubio, and A. M. Marquez, Phys. Rev. B 52, 12372 (1995).
  46. F. Illas, S. Zurita, A. M. Marquez, and J. Rubio, Surf. Sci. 376, 279 (1997).
  47. D. Scarano, G. Spoto, S. Bordiga, S. Coluccia, and A. Zecchina, J. Chem. Soc., Faraday Trans. 88, 291 (1992).
  48. F. Illas, A. Lorda, J. Rubio, J. B. Torrance, and P. S. Bagus, J. Chem. Phys. 99, 389 (1993).
  49. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, New York, 1979).
  50. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  51. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
  52. R. Soave and G. Pacchioni, Chem. Phys. Lett. 320, 345 (2000).
  53. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  54. G. Spoto, E. Gribov, A. Damin, G. Ricchiardi, and A. Zecchina, Surf. Sci. 540, L605 (2003).
  55. C. Qin, Chem. Phys. Lett. 460, 457 (2008).
  56. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008).
  57. Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006).
  58. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006).
  59. Y. Zhao and D. G. Truhlar, Acc. Chem. Res. 41, 157 (2008).
  60. N. Lopez and F. Illas, J. Phys. Chem. 102, 1430 (1998).
  61. G. Pacchioni and A. M. Ferrari, Catal. Today 50, 533 (1999).
  62. J. R. B. Gomes, F. Illas, N. Cruz Hernández, J. F. Sanz, A. Wander, and N. M. Harrison, J. Chem. Phys. 116, 1684 (2002).
  63. J. R. B. Gomes, F. Illas, N. Cruz Hernández, A. Márquez, and J. F. Sanz, Phys. Rev. B 65, 125414 (2002).
  64. J. R. B. Gomes, Z. Lodziana, and F. Illas, J. Phys. Chem. B 107, 6411 (2003).
  65. F. Cinquini, C. Di Valentim, E. Finazzi, L. Giordano, and G. Pacchioni, Theor. Chem. Acc. 117, 827 (2007).
  66. Gaussian Basis Sets for Molecular Calculations, Physical Science Data 16, edited by S. Huzinaga (Elsevier, Amsterdam, 1984).
  67. L. F. Pacios and P. A. Christiansen, J. Chem. Phys. 82, 2664 (1985).
  68. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision D.01 Gaussian, Inc., Wallingford, CT, 2004.
  69. Y. Zhao and D. G. Truhlar, MN-GFM 3.0, University of Minnesota, Minneapolis, 2006.
  70. M. Garcia-Hernández, D. Curulla, A. Clotet, and F. Illas, J. Chem. Phys. 113, 364 (2000).
  71. S. Gonzalez, C. Sousa, and F. Illas, Surf. Sci. 548, 209 (2004).
  72. R. Valero, R. Costa, I. de P. R. Moreira, D. G. Truhlar, and F. Illas, J. Chem. Phys. 128, 114103 (2008).
  73. A. Stroppa and G. Kresse, New J. Phys. 10, 063020 (2008).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics