The [Al2O3J2]- Anion cluster: Electron localization-delocalization isomerism

ChemPhysChem

Volumn 10, Issue 14, 2009, Pages 2410-2413

  Sierka, Marek ^c   Döbler, Jens ^c   Sauer, Joachim ^c   Zhai, Hua Jin ^a,b   Wang, Lai Sheng ^a,b  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Aluminum oxide clusters; Density functional calculations; Genetic algorithm; Isomers photoelectron spectroscopy

Indexed keywords

ALUMINA; ALUMINUM OXIDE; DENSITY FUNCTIONAL THEORY; GENETIC ALGORITHMS; PHOTOELECTRON SPECTROSCOPY; STEREOCHEMISTRY;

ANION CLUSTERS; CLUSTER ANIONS; DELOCALIZATIONS; ELECTRON LOCALIZATIONS; RELATIVE ENERGIES; STRUCTURAL DIVERSITY;

ISOMERS;

EID: 70349765684     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200900460     Document Type: Article

References (59)

1. a) M. L. Kronberg, Acta Metall. 1957, 5, 507-524
2. b) I. Levin, D. Brandon, J. Am. Ceram. Soc. 1998, 81, 1995-2012.
3. a) G. Kresse, M. Schmid, E. Napetschnig, M. Shishkin, L. Köhler, P. Varga, Science 2005, 308, 1440-1442
4. b) M. Schmid, M. Shishkin, G. Kresse, E. Napetschnig, P. Varga, M. Kulawik, N. Nilius, H.-P. Rust, H.-J. Freund, Phys. Rev. Lett. 2006, 97, 046101
5. c) M. Schmid, G. Kresse, A. Buchsbaum, E. Napetsching, S. Gritschneder, M. Reichling, P. Varga, Phys. Rev. Lett. 2007,99, 196104.
6. M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste, E. Janssens, G. Meijer, K. R. Asmis, Angew. Chem. 2007, 119, 3437-3440
7. Angew. Chem. Int. Ed. 2007, 46, 3372-3375.
8. G. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K. R. Asmis, J. Döbler, M. Sierka, J. Sauer, J. Am. Chem. Soc. 2008, 130, 15143-15149.
9. D. K. Böhme, H. Schwarz, Angew. Chem. 2005, 117, 2388-2406
10. Angew. Chem. Int. Ed. 2005, 44, 2336-2354.
11. K. R. Asmis, J. Sauer, Mass Spectrom. Rev. 2007, 26, 542-562.
12. S. Feyel, J. Döbler, R. Höckendorf, M. K. Beyer, J. Sauer, H. Schwarz, Angew. Chem. 2008, 120, 1972-1976
13. Angew. Chem. Int. Ed. 2008, 47, 1946-1950.
14. G. E. Johnson, E. C. Tyo, A. W. Castleman Jr., J. Phys. Chem. A 2008, 112, 4732-4735.
15. a) S. R. Desai, H. Wu, L. S. Wang, Int. J. Mass Spectrom. Ion Processes 1996, 159, 75-80
16. b) S. R. Desai, H. Wu, C. Rohfling, L. S. Wang, J. Chem. Phys. 1997, 106, 1309-1317
17. c) H. Wu, X. Li, X. B. Wang, C. F. Ding, L. S. Wang, J. Chem. Phys. 1998, 109, 449-458
18. d) F. A. Akin, C.C. Jarrold, J. Chem. Phys. 2003, 118, 1773-1778
19. e) F. A. Akin, C.C. Jarrold, J. Chem. Phys. 2003, 118, 5841-5851
20. f) U. Das, K. Raghavachari, C.C. Jarrold, J. Chem. Phys. 2005, 122, 014313
21. g) G. Meloni, M. J. Ferguson, D. M. Neumark, Phys. Chem. Chem. Phys. 2003, 5, 4073-4079.
22. a) F. L. King, B. I. Dunlap, D. C.Parent, J. Chem. Phys. 1991, 94, 2578-2587
23. b)S. B. H. Bach, S.W. McElvany, J. Phys. Chem. 1991, 95, 9091-9094
24. c) D. van Heijnsbergen, K. Demyk, M. A. Duncan, G. Meijer, G. von Helden, Phys. Chem. Chem. Phys. 2003, 5, 2515-2519
25. K. Demyk, D. van Heijnsbergen, G. von Helden, and G. Meijer, Astron. Astrophys. 2004, 420, 547-552
26. e) A. K. Gianotto, J. W. Rawlinson, K. C. Cossel, J. E. Olson, A. D. Appelhans, G. S. Groenewold, J. Am. Chem. Soc. 2004, 126, 8275-8283.
27. a) J. M. Wittbrodt, W. L. Hase, H. B. Schlegel, J. Phys. Chem. B 1998, 102, 6539-6548
28. b) E. F. Sawilowsky, O. Meroueh, H. B. Schlegel, W. L Hase, J. Phys. Chem. A 2000, 104, 4920-4927.
29. a) J. Sun, W. C. Lu, W. Zhang, L. Z. Zhao, Z. S. Li, C. C. Sun, Inorg. Chem. 2008, 47, 2274-2279
30. b) E. M. Fernández, G. Borstel, J. M. Soler, L. C. Balbas, Eur. Phys. J. D 2003, 24, 245-248
31. c) M. Linnolahti, T. A. Pakkanen, Inorg. Chem. 2004, 43, 1184-1189.
32. a) T. K. Ghanty, E. R. Davidson, J. Phys. Chem. A 1999, 103, 8985-8993
33. b) A. Martinez, L. E. Sansores, R. Salcedo, F. J. Tenorio, J. V. Ortiz, J. Phys. Chem. A 2002, 106, 10630-10635
34. c) X. Y. Cui, I. Morrison, J. G. Han, J. Chem. Phys. 2002, 117, 1077-1084
35. A. Guevara-García, A. Martinez, J. V. Ortiz, J. Chem. Phys. 2007, 127, 234302.
36. a)Ch. Chang, A.B.C. Patzer, E. Sedlmayr, T. Steinke, D. Sülzle, Chem. Phys. Lett. 2000, 324, 108-114
37. b)A. Martinez, F.J. Tenorio, J. V. Ortiz, J. Phys. Chem. A 2001, 105, 8787-8793
38. c) U. Das, K. Raghavachari, J. Chem. Phys. 2007, 127, 154310.
39. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
40. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
41. a)M. Sodupe, J. Bertran, L Rodriguez-Santiago, E.J. Baerends, J. Phys. Chem. A 1999, 103, 166-170
42. b)C. D. Sherrill, M.S. Lee, M. HeadGordon, Chem. Phys. Lett. 1999, 302, 425-430.
43. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
44. K. R. Asmis, G. Santambrogio, M. Brummer, J. Sauer, Angew. Chem. 2005, 117, 3182-3185
45. Angew. Chem. Int. Ed. 2005, 44, 3122-3125.
46. See Supporting Information for further computational details.
47. R. H. French, J. Am. Ceram. Soc. 1990, 73, 477-489.
48. S. Andersson, P. A. Brühwiler, A. Sandell, M. Frank, J. Libuda, A. Giertz, B. Brena, A.J. Maxwell, M. Bäumer, H.-J. Freund, N. Martensson, Surf. Sci. 1999, 442, L964-L970.
49. a) M. Gautier, J. P. Duraud, L. Pham Van, M.J. Guittet, Surf. Sci. 1991, 250, 71-80
50. b) B. Ealet, M. H. Elyakhloufi, E. Gillet, M. Ricci, Thin Solid Films 1994, 250, 92-100
51. c) I. Costina, R. Franchy, Appl. Phys. Lett. 2001, 78,4139-4141.
52. H. J. Zhai, J. Döbler, J. Sauer, L. S. Wang, J. Am. Chem. Soc. 2007, 129, 13270-13276.
53. L. S. Wang, H. S. Cheng, J. Fan, J. Chem. Phys. 1995, 102, 9480-9493.
54. a) TURBOMOLE V5.9 2008, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007 available from http://www.turbomole.com
55. b) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C.Kölmel, Chem. Phys. Lett. 1989, 162, 165-169
56. c) O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346-354.
57. a) F. Weigend, M. Häser, Theor. Chem. Acc. 1997, 97, 331-340
58. b) C. Hättig, F. Weigend, J. Chem. Phys. 2000, 113, 5154-5161.
59. MOLPRO, version 2008.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, and others, see http://www.molpro.net.