Theoretical investigation of the water/corundum (0001) interface

Journal of Chemical Physics

Volumn 130, Issue 6, 2009, Pages

  Polly, Robert ^a   Schimmelpfennig, Bernd ^a   Flörsheimer, Mathias ^a,b   Kruse, Klaus ^a,e   Abdelmonem, Ahmed ^a   Klenze, Reinhardt ^a   Rauhut, Guntram ^c   Fanghänel, Thomas ^b,d  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c UNIVERSITY OF STUTTGART   (Germany)

^d JOINT RESEARCH CENTRE   (Italy)

^e Present Address: euro engineering AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDES; ADSORPTION; AQUIFERS; CORUNDUM; GEOLOGICAL REPOSITORIES; GROUNDWATER; GROUNDWATER POLLUTION; GROUNDWATER RESOURCES; MINERALOGY; MINERALS; PERTURBATION TECHNIQUES; PROGRAMMING THEORY; RADIOACTIVE WASTES; RADIOISOTOPES; REACTIVITY (NUCLEAR); SILICA; SILICATE MINERALS; SPECTRUM ANALYSIS;

ADSORPTION/DESORPTION; COUPLED-CLUSTER SINGLES; DENSITY FUNCTIONAL; EXPERIMENTAL SPECTRUM; GEOLOGICAL FORMATIONS; GROUND WATERS; MINERAL SURFACES; MOLECULAR LEVELS; NUCLEAR WASTE REPOSITORIES; PLESSET PERTURBATION THEORIES; SAFETY ASSESSMENTS; SUM FREQUENCIES; THEORETICAL INVESTIGATIONS; THEORETICAL RESULTS; THEORETICAL STUDIES; TILT ANGLES; VIBRATIONAL FREQUENCIES;

DENSITY FUNCTIONAL THEORY;

EID: 60349126191     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3052074     Document Type: Article

References (63)

1. Y. R. Shen, Nature (London) 0028-0836 10.1038/337519a0 337, 519 (1989).
2. G. L. Richmond, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr0006876 102, 2693 (2002).
3. Y. R. Shen and V. Ostroverkhov, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr040377d 106, 1140 (2006).
4. P. B. Miranda and Y. R. Shen, J. Phys. Chem. B 103, 2992 (1999).
5. M. S. Yeganeh, S. M. Dougal, and H. S. Pink, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.83.1179 83, 1179 (1999).
6. G. Ma, D. Liu, and H. C. Allen, Langmuir 20, 11620 (2004). 0743-7463
7. K. W. Kruse, " In situ speciation of mineral/electrolyte interfaces by nonlinear optical techniques.," Ph.D. thesis, University of Heidelberg, 2007.
8. M. Flörsheimer, K. Kruse, R. Polly, A. Abdelmonem, B. Schimmelpfennig, R. Klenze, and T. Fanghänel, Langmuir 24, 13434 (2008). 1932-7447
9. R. Chandrasekharan, L. Zhang, V. Ostroverkhov, S. Prakash, Y. Wu, Y. R. Shen, and M. A. Shannon, Surf. Sci. 602, 1466 (2008). 0039-6028
10. B. Braunschweig, S. Eissner, and W. Daum, J. Phys. Chem. C 1932-7447 10.1021/jp711758y 112, 1751 (2008).
11. L. Zhang, C. Tian, G. Waychunas, and Y. R. Shen, J. Am. Chem. Soc. 0002-7863 10.1021/ja8011116 130, 7686 (2008).
12. M. Flörsheimer, K. Kruse, R. Polly, B. Schimmelpfennig, and T. Fanghänel (unpublished).
13. T. Rabung, D. Schild, H. Geckeis, R. Klenze, and T. Fanghänel, J. Phys. Chem. B 1089-5647 10.1021/jp040342h 108, 17160 (2004).
14. M. Gautier, G. Renaud, L. P. Van, B. Villette, M. Pollak, N. Thromat, F. Jollet, and J.-P. Durand, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1151-2916.1994. tb06999.x 77, 323 (1994).
15. V. Coustet and J. Jupille, Surf. Interface Anal. 0142-2421 10.1002/sia.740220161 22, 280 (1994).
16. V. Coustet and J. Jupille, Surf. Sci. 307-309, 1161 (1994). 0039-6028
17. P. Guenard, G. Renaud, A. Barbier, and M. Gautier-Soyer, Mater. Res. Soc. Symp. Proc. 437, 15 (1996).
18. P. Guenard, Ph.D. thesis, l'Universite Joseph Fourier-Grenoble, 1996.
19. I. Stará, D. Zeze, V. Matolín, J. Pavluch, and B. Gruzza, Appl. Surf. Sci. 115, 46 (1997). 0169-4332
20. J. Ahn and J. E. Rabalais, Surf. Sci. 0039-6028 10.1016/S0039-6028(97) 00383-X 388, 121 (1997).
21. P. J. Eng, T. P. Trainor, G. E. Brown, Jr., G. A. Waychunas, M. Newville, S. R. Sutton, and M. L. Rivers, Science 0036-8075 10.1126/science.288.5468.1029 288, 1029 (2000).
22. J. A. Kelber, Surf. Sci. Rep. 62, 271 (2007). 0167-5729
23. M. A. Nygren, D. H. Gay, and C. R. A. Catlow, Surf. Sci. 0039-6028 10.1016/S0039-6028(97)01596-3 380, 113 (1997).
24. J. M. Wittbrodt, W. L. Hase, and H. B. Schlegel, J. Phys. Chem. B 1089-5647 10.1021/jp981516w 102, 6539 (1998).
25. K. C. Hass, W. F. Schneider, A. Curioni, and W. Andreoni, Science 0036-8075 10.1126/science.282.5387.265 282, 265 (1998).
26. K. C. Hass, W. F. Schneider, A. Curioni, and W. Andreoni, J. Chem. Phys. 0021-9606 10.1063/1.481544 112, 9229 (2000).
27. V. Shapovalov and T. N. Truong, J. Phys. Chem. 104, 9859 (2000). 0022-3654
28. C. W. Yong, M. C. Warren, I. H. Hillier, and D. J. Vaughan, Phys. Chem. Miner. 30, 76 (2003). 0342-1791
29. L. V. Moskaleva, V. A. Nasluzov, Z. -X. Chen, and N. Rösch, Phys. Chem. Chem. Phys. 6, 4505 (2004). 1463-9076
30. E. M. Fernandez, R. I. Eglitis, G. Borstel, and L. C. Balbás, Comput. Mater. Sci. 39, 587 (2007). 0927-0256
31. P. Gamallo and R. Sayós, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b705452a 9, 5112 (2007).
32. C. Arrouvel, B. Diawara, D. Costa, and P. Marcus, J. Phys. Chem. C 111, 18164 (2007). 1932-7447
33. V. A. Ranea, W. F. Schneider, and I. Carmichael, Surf. Sci. 602, 268 (2008). 0039-6028
34. X. G. Wang, A. Chaka, and M. Scheffler, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.84.3650 84, 3650 (2000).
35. J. W. Elam, C. E. Nelson, M. A. Cameron, M. A. Tolbert, and S. M. George, J. Phys. Chem. 0022-3654 10.1021/jp981070j 102, 7008 (1998).
36. T. Hiemstra, H. Yong, and W. H. V. Riemsdjik, Langmuir 15, 8045 (1999). 0743-7463
37. M. Flörsheimer and K. Kruse (unpublished).
38. T. H. Dunning, J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
39. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)89151-7 213, 514 (1993).
40. K. Eichkorn, O. Treutler, H. Oehm, M. Haeser, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)00621-A 240, 283 (1995).
41. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 1432-881X 10.1007/s002140050244 97, 119 (1997).
42. K. Eichkorn, O. Treutler, H. Oehm, M. Haeser, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)00838-U 242, 652 (1995).
43. O. Treutler and R. Ahlrichs, J. Chem. Phys. 0021-9606 10.1063/1.469408 102, 346 (1995).
44. M. Von Arnim and R. Ahlrichs, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096-987X(19981130)19:15<1746::AID-JCC7>3.0.CO;2-N 19, 1746 (1998).
45. M. Sierka, A. Hogekamp, and R. Ahlrichs, J. Chem. Phys. 0021-9606 10.1063/1.1567253 118, 9136 (2003).
46. P. A. M. Dirac, Proc. R. Soc. London, Ser. A 0950-1207 10.1098/rspa.1929.0094 123, 714 (1929).
47. J. C. Slater, Phys. Rev. 81, 385 (1951).
48. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 0008-4204
49. J. P. Perdew, Phys. Rev. B 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986).
50. A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
51. J. P. Perdew and W. Yang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13244 45, 13244 (1992).
52. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
53. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
54. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
55. A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993).
56. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Chem. Phys. 0021-9606 10.1021/j100096a001 98, 11623 (1994).
57. A. P. Scott and L. Radom, J. Phys. Chem. 0022-3654 10.1021/jp960976r 100, 16502 (1996).
58. J. P. Merrick, D. Moran, and L. Radom, J. Phys. Chem. 111, 11683 (2007). 0022-3654
59. G. Rauhut and P. Pulay, J. Phys. Chem. 0022-3654 10.1021/j100010a019 99, 3093 (1995).
60. G. Rauhut, J. Chem. Phys. 0021-9606 10.1063/1.1804174 121, 9313 (2004).
61. MOLPRO2006.1, is package of ab initio programs designed by H. -J. Werner, P. J. Knowles, R. D. Amos
62. C. D. Bain, P. B. Davies, T. H. Ong, R. N. Ward, and M. A. Brown, Langmuir 0743-7463 10.1021/la00056a003 7, 1563 (1991).
63. A. Pakoulev, Z. Wang, and D. D. Dlott, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00314-2 371, 594 (2003).