Table of Contents Author Guidelines Submit a Manuscript
Journal of Nanomaterials
Volume 2012, Article ID 767128, 7 pages
http://dx.doi.org/10.1155/2012/767128
Research Article

Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study

1Physics Department, Faculty of Sciences, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan
2Chemical Engineering Department, Faculty of Engineering, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan
3Priority Research Centre for Energy, Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW 2308, Australia

Received 13 March 2012; Accepted 11 June 2012

Academic Editor: Shafiul Chowdhury

Copyright © 2012 Sherin A. Saraireh and Mohammednoor Altarawneh. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. K. S. Subramanian, “Determination of tin in lead/tin solder leachates from copper piping by graphite platform furnace atomic-absorption spectrometry,” Talanta, vol. 36, no. 11, pp. 1075–1080, 1989. View at Google Scholar · View at Scopus
  2. V. V. Smirnov and J. P. Roth, “Mechanisms of electron transfer in catalysis by copper zinc superoxide dismutase,” Journal of the American Chemical Society, vol. 128, no. 51, pp. 16424–16425, 2006. View at Publisher · View at Google Scholar · View at Scopus
  3. W. F. Paxton, J. M. Spruell, and J. F. Stoddart, “Heterogeneous catalysis of a copper-coated atomic force microscopy tip for direct-write click chemistry,” Journal of the American Chemical Society, vol. 131, no. 19, pp. 6692–6694, 2009. View at Publisher · View at Google Scholar · View at Scopus
  4. J. Song, T. Zhao, and Y. Du, “Supported copper catalysts for direct vapor-phase oxycarbonylation of methanol,” Chinese Journal of Catalysis, vol. 27, no. 5, pp. 386–390, 2006. View at Publisher · View at Google Scholar · View at Scopus
  5. Y. Cen, X. Li, and H. Liu, “Preparation of copper-based catalysts for methanol synthesis by acid-alkali-based alternate precipitation method,” Chinese Journal of Catalysis, vol. 27, no. 3, pp. 210–216, 2006. View at Publisher · View at Google Scholar · View at Scopus
  6. M. H. Looi, S. T. Lee, and S. B. Abd-Hamid, “Use of citric acid in synthesizing a highly dispersed copper catalyst for selective hydrogenolysis,” Chinese Journal of Catalysis, vol. 29, no. 6, pp. 566–570, 2008. View at Publisher · View at Google Scholar · View at Scopus
  7. M. Altarawneh, B. Z. Dlugogorski, E. M. Kennedy, and J. C. Mackie, “Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs),” Progress in Energy and Combustion Science, vol. 35, no. 3, pp. 245–274, 2009. View at Publisher · View at Google Scholar · View at Scopus
  8. P. J. Goddard and R. M. Lambert, “Adsorption-desorption properties and surface structural chemistry of chlorine on Cu(111) and Ag(111),” Surface Science, vol. 67, no. 1, pp. 180–194, 1977. View at Google Scholar
  9. M. F. Kadodwala, A. A. Davis, G. Scragg et al., “Structural determination of the Cu(111)-(3×3) R30°-Cl/Br surface using the normal incidence X-Ray standing wave method,” Surface Science, vol. 324, no. 2-3, pp. 122–132, 1995. View at Google Scholar · View at Scopus
  10. M. D. Crapper, C. E. Riley, P. J. J. Sweeney, C. F. McConville, and D. P. Woodruff, “Complete adsorption site information for Cl on Cu(111) using X-ray absorption fine structure and photoelectron diffraction,” EPL (Europhysics Letters), vol. 2, no. 11, p. 857, 1986. View at Publisher · View at Google Scholar
  11. D. P. Woodruff, D. L. Seymour, C. F. McConville et al., “Simple x-ray standing-wave technique and its application to the investigation of the Cu(111) (3 3) R30°-Cl structure,” Physical Review Letters, vol. 58, no. 14, pp. 1460–1462, 1987. View at Publisher · View at Google Scholar · View at Scopus
  12. W. K. Way, A. C. Pike, S. W. Rosencrance, R. M. Braun, and N. Winograd, “Coverage-dependent bond length of chlorine adsorbed on Cu(111),” Surface and Interface Analysis, vol. 24, no. 2, pp. 137–141, 1996. View at Google Scholar · View at Scopus
  13. T. Sakurai and T. Hashizume, “FI-STM study of metal surfaces,” Nanotechnology, vol. 3, no. 3, pp. 126–132, 1992. View at Publisher · View at Google Scholar · View at Scopus
  14. D. W. Suggs and A. J. Bard, “Scanning tunneling microscopic study with atomic resolution of the dissolution of Cu(111) in aqueous chloride solutions,” Journal of the American Chemical Society, vol. 116, no. 23, pp. 10725–10733, 1994. View at Publisher · View at Google Scholar
  15. A. Ignaczak and J. A. Gomes, “Interaction of halide ions with copper: the DFT approach,” Chemical Physics Letters, vol. 257, no. 5-6, pp. 609–615, 1996. View at Publisher · View at Google Scholar
  16. K. Doll and N. M. Harrison, “Chlorine adsorption on the Cu(111) surface,” Chemical Physics Letters, vol. 317, no. 3–5, pp. 282–289, 2000. View at Publisher · View at Google Scholar
  17. A. Migani, C. Sousa, and F. Illas, “Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes,” Surface Science, vol. 574, no. 2-3, pp. 297–305, 2005. View at Publisher · View at Google Scholar · View at Scopus
  18. A. Migani and F. Illas, “A systematic study of the structure and bonding of halogens on low-index transition metal surfaces,” Journal of Physical Chemistry B, vol. 110, no. 24, pp. 11894–11906, 2006. View at Publisher · View at Google Scholar · View at Scopus
  19. S. Peljhan and A. Kokalj, “Adsorption of Chlorine on Cu(111): A Density Functional Theory Study,” The Journal of Physical Chemistry C, vol. 113, no. 32, pp. 14363–14376, 2009. View at Publisher · View at Google Scholar · View at Scopus
  20. L. B. Bergasova and S. K. Filatov, “The new mineral tolbachite CuCl2,” Doklady Akademii Nauk SSSR, vol. 270, pp. 415–417, 1983. View at Google Scholar · View at Scopus
  21. B. Gmelin, Handbuch Der Aanorganischen Chemie, vol. 211, Chemie GmbH, Weinheim, Germany, 1958.
  22. A. F. Wells, “333. The crystal structure of anhydrous cupric chloride, and the stereochemistry of the cupric atom,” Journal of the Chemical Society, vol. 1, pp. 1670–1675, 1947. View at Publisher · View at Google Scholar
  23. P. C. Burns and F. C. Hawthrone, “Tolbachite, CuCl2, the first example of Cu2+ octahedrally coordinated by Cl-,” The American Mineralogist, vol. 78, pp. 187–189, 1993. View at Google Scholar
  24. G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals,” Physical Review B, vol. 47, no. 1, pp. 558–561, 1993. View at Publisher · View at Google Scholar
  25. G. Kresse and J. Hafner, “Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium,” Physical Review B, vol. 49, no. 20, pp. 14251–14269, 1994. View at Publisher · View at Google Scholar
  26. G. Kresse and J. Furthmuller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set,” Computational Materials Science, vol. 6, no. 1, pp. 15–50, 1996. View at Publisher · View at Google Scholar
  27. G. Kresse and J. Furthmuller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Physical Review B, vol. 54, no. 16, pp. 11169–11186, 1996. View at Publisher · View at Google Scholar
  28. J. P. Perdew, J. A. Chevary, S. H. Vosko et al., “Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation,” Physical Review B, vol. 46, no. 11, pp. 6671–6687, 1992. View at Publisher · View at Google Scholar · View at Scopus
  29. P. E. Blöchl, “Projector augmented-wave method,” Physical Review B, vol. 50, no. 24, pp. 17953–17979, 1994. View at Publisher · View at Google Scholar
  30. H. J. Monkhorst and J. D. Pack, “Special points for Brillouin-zone integrations,” Physical Review B, vol. 13, no. 12, pp. 5188–5192, 1976. View at Publisher · View at Google Scholar · View at Scopus
  31. D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, Fla, USA, 7th edition, 1993.
  32. J. Find, D. Herein, Y. Uchida, and R. Schlögl, “New three-dimensional structural model for the CuCl2 graphite intercalation compound,” Carbon, vol. 37, no. 9, pp. 1431–1441, 1999. View at Publisher · View at Google Scholar · View at Scopus
  33. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, and B. Z. Dlugogorski, “2-Chlorophenol adsorption on Cu(1 0 0): first-principles density functional study,” Surface Science, vol. 602, no. 8, pp. 1554–1562, 2008. View at Publisher · View at Google Scholar · View at Scopus
  34. O. A. Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, “Optimization of effective atom centered potentials for London dispersion forces in density functional theory,” Physical Review Letters, vol. 93, no. 15, Article ID 153004, 2004. View at Publisher · View at Google Scholar · View at Scopus