Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study

Journal of Computational Chemistry

Volumn 29, Issue 13, 2008, Pages 2302-2310

  Hegemann, Ilka ^a   Schwaebe, Andreas ^a   Fink, Karin ^b  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Ab initio; Cluster approach; Cu adsorption; Polar surfaces; Quantum chemical calculations; ZnO

Indexed keywords

ADSORPTION; ATOMIC PHYSICS; ATOMS; BINDING ENERGY; BINDING SITES; CHARGE TRANSFER; COPPER ALLOYS; HYDROGEN; ION EXCHANGE; NONMETALS; OXYGEN; SEMICONDUCTING ZINC COMPOUNDS; SURFACE CHARGE; WAVE FUNCTIONS; ZINC ALLOYS; ZINC OXIDE;

AB INITIO; AB INITIO STUDIES; AB-INITIO METHODS; ADSORPTION SITES; CHARGE-TRANSFER MECHANISM; CLUSTER APPROACH; CU ADSORPTION; CU ATOMS; OVERLAYERS; OXYGEN DEFECTS; POLAR SURFACES; QUANTUM CHEMICAL CALCULATIONS; ZNO;

COPPER;

EID: 50249118596     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21043     Document Type: Article

References (67)

1. Fiedler, E.; Grossmann. G.; Kersebohm, D. B.; Weiss, G.; Witte. C. Methanol. Ullmann's Encyclopedia of Industrial Chemistry, 6th ed., Wiley-VCH: Weinheim, 2001.
2. Klier, K. Adv Catal 1982, 31, 243.
3. Bart, J. C. J.; Sneeden, R. P. A. Catal Today 1987, 2, 1.
4. Naumann d'Alnoncourt, R.: Kurtz, M.; Wilmer, H.; Löffler, E.: Hagen, V.; Shen, J.: Muhler. M. J Catal 2003, 220, 249.
5. Okamoto. Y.; Fukino. K.; Imanaka, T.; Teranishi, S. J Phys Chem 1983, 87. 3747.
6. Topsoe, N. Y.; Topsøe, H. J Mol Cat A 1999, 141, 95.
7. Poels, E. K.; Brands, D. S. Appl Cat A 2000, 191, 83.
8. Fujitani. T.; Nakamura, J. Appl Catal A 2000, 191, 111.
9. Choi, Y.; Futagami, K.; Fujitani, T.; Nakamura, J. Appl Catal A 2001, 208, 163.
10. Nakamura, J.; Choi. Y.; Fujitani, T. Top Catal 2003, 22, 277.
11. Burch, R.; Golunski. S. E.; Spencer, M. S. J Chem Soc Faraday Trans 1990, 86, 2683.
12. Spencer, M. S. Top Catal 1999, 8, 259.
13. Frost. J. C. Nature 1988, 334, 577.
14. Kung, H. H. Catal Rev Sci Eng 1980, 22, 235.
15. Bowker. M.: Houghton. H.; Waugh, K. C.; Giddings, T.; Green. M. J Catal 1983, 84, 252.
16. Wilmer, H.; Kurtz, M.; Klementiev, K. V.; Tkachenko, O. P.; Grünert, W.; Hinrichsen, O.; Birkner, A.; Rabe, S.; Merz, K.; Driess, M.; Wöll, C.; Muhler, M. Phys Chem Chem Phys 2003, 5, 4736.
17. Nosker, R. W.; Mark, P.; Levine, J. D. Surf Sci 1970, 19, 291.
18. Tasker, P. W. J Phys C 1979, 12, 4977.
19. Noguera, C. J Phys Condes Matter 2000, 12, R367.
20. Kunat, M.: Girol, S. G.; Becker, T.; Burghaus, U.; Wöll, C. Phys Rev B 2002, 66, 081402(R).
21. Staemmler. V.; Fink, K.; Meyer, B.; Marx, D.; Kunat, M.; Gil Girol, S.; Burghaus, U.: Wöll, C. Phys Rev Lett 2003, 90, 106102.
22. Meyer. B.; Marx, D. Phys Rev B 2003, 67, 035403.
23. Meyer. B. Phys Rev B 2004, 69, 045416.
24. Dulub, O.; Boatner, L. A.; Diebold. U. Surf Sci 2002, 519, 201.
25. Wöll, C. Progr Surf Sci 2007, 82, 55.
26. Campbell, C. T. Surf Sci Rep 1997, 27, 1.
27. Didziulis, S. V.; Butcher, K. D.; Cohen, S. L.; Solomon, E. I. J Am Chem Soc 1989, 111, 7110.
28. Yoshihara, J.; Campbell, J. M.; Campbell, C. T. Surf Sci 1998, 406, 235.
29. Yoshihara, J.; Parker, S. C.; Campbell, C. T. Surf Sci 1999, 439, 153.
30. Jedrecy, N.; Gallini, S.; Sauvage-Simkin, M.; Pinchaux, R. Phys Rev B 2001, 64, 085424.
31. Koplitz. L. V.: Dulub, O.; Diebold, U. J Phys Chem B 2003, 107, 10583.
32. Dulub, O.; Boatner, L. A.; Diebold, U. Surf Sci 2002, 504, 271.
33. Ernst, K. H.; Ludviksson, A.; Zhang, R.; Yoshihara, J.; Campbell, C. T. Phys Rev B 1993, 47, 13782.
34. Rodriguez, J.; Campell, C. J Phys Chem 1987, 91, 6648.
35. Meyer, B.; Marx, D. Phys Rev B 2004, 69, 235420.
36. Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Alfredsson, M.; Bromley, S. T. Faraday Discuss 2003, 124, 185.
37. Bromley, S. T.; French, S. A.; Sokol, A. A.; Catlow, C. R. A.; Sherwood, P. J Phys Chem B 2003, 107, 7045.
38. French, S. A.; Sokol, A. A.; Bromley, S. T.; Catlow, C. R. A.; Sherwood. P. Top Catal 2003, 24, 161.
39. Patrakov, A. E.; Fink, R. F.; Fink, K.; Engels, B. Phys Stat Sol 2007, 4, 3191.
40. Staemmler, V. Theor Chim Acta 1977, 45, 89.
41. Meier, U.; Staemmler, V. Theor Chim Acta 1989, 76, 95.
42. Wasilewski, J. Int J Quantum Chem 1989, 36, 503.
43. Fink, R.; Staemmler, V. Theor Chim Acta 1993, 87, 129.
44. Boys, S.; Bernardi, F. Mol Phys 1970, 19, 553.
45. Foster, J.; Boys, S. Mod Phys 1960, 32, 303.
46. Weigend, F.; Häser, M. Theor Chem Acc 1997, 97, 331.
47. Ahlrichs, R.; Bar, M.; Häser, M.; Horn, H.; Kölmel, C. Chem Phys Lett 1989, 162, 165.
48. Hättig, C.; Hellweg, A.; Köhn, A. Phys Chem Chem Phys 2006, 8, 1159.
49. Bagus, P.; Hermann, K.; Bauschlicher C., Jr. J Chem Phys 1984, 80, 4378.
50. Bagus, P.; Illas, F. J Chem Phys 1991, 96, 8962.
51. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
52. Mulliken, R. S. J Chem Phys 1955, 23, 1841.
53. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J Chem Phys 1987, 86, 866.
54. Fink, K. Phys Chem Chem Phys 2005, 7, 2999.
55. Huzinaga, S. Approximate Atomic Functions. I; University of Alberta: Canada, 1971.
56. Weigend, F.; Furche, F.; Ahlrichs, R. J Chem Phys 2003, 119, 12753.
57. Hättig, C. Phys Chem Chem Phys 2005, 7, 59.
58. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem Phys Lett 1998, 294, 143.
59. Shi, S.; Shi, C.; Fink, K.; Staemmler, V. Chem Phys 2003, 287, 183.
60. Fink, K. Phys Chem Chem Phys 2006, 8, 1482.
61. Wyckoff, R. W. G. Crystal Structures, Vol. I; Interscience Publishers, New York, 1965.
62. Mollwo, E. in: Landolt-Bömstein, New Series, Vol. III 17b; Springer-Verlag: Berlin, 1982.
63. Sabine, T. M.; Hogg, S. Acta Crystallogr B 1969, 25, 2254.
64. Schulz, H.; Tiemann, K. H. Solid State Commun 1979, 32, 783.
65. Evjen, H. M. Phys Rev 1932, 39, 675.
66. Diebold, U.; Koplitz, L. V.; Dulub, O. Appl Surf Sci 2004, 237, 336.
67. Weltner, W., Jr.; van Zee, R. J. Ann Rev Phys Chem 1984, 35, 291.