From monomer to bulk: Appearance of the structural motif of solid iodine in small clusters

Journal of the American Chemical Society

Volumn 131, Issue 3, 2009, Pages 1050-1056

  Hulkko, Eero ^a   Kiljunen, Toni ^a   Kiviniemi, Tiina ^a   Pettersson, Mika ^a  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

BULK-LIKE; ELECTRONIC STRUCTURE CALCULATIONS; IODINE MOLECULE; KRYPTON MATRICES; PENTAMER; RED-SHIFTED; RESONANCE RAMAN SPECTROSCOPY; SMALL CLUSTERS; SPECTRAL TRANSITIONS; STRUCTURAL MOTIFS; TETRAMER; VIBRATIONAL SHIFT; WAVE NUMBERS;

CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; INDUSTRIAL CHEMICALS; KRYPTON; RAMAN SPECTROSCOPY;

IODINE;

CRYSTALLIN; IODINE; KRYPTON; MONOMER;

ARTICLE; CHEMICAL STRUCTURE; CLUSTER ANALYSIS; ELECTRONICS; RAMAN SPECTROMETRY; TEMPERATURE DEPENDENCE; VIBRATION SENSE;

EID: 67749139797     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja806537u     Document Type: Article

References (42)

1. van Bolhuis, F.; Koster, P. B.; Migchelsen, T. Acta Crystalloer. 1967. 23, 90-91.
2. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
3. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements, 2nd ed.; Elsevier: Amsterdam, 2006.
4. Balchan, A. S.; Drickamer, H. G. J. Chem. Phys. 1961, 34, 1948-1949.
5. Takemura, K.; Fujii, Y.; Minomura, S.; Shimomura, O. Solid State Commun. 1979, 30, 137-139.
6. Fujii, Y.; K.; Hase, N. H.; Ohishi, Y.; Onodera, A.; Shimomura, O.; Takemura, K. Phys. Rev. Lett. 1987, 58, 796-799.
7. Zeng, Q.; He, Z.; San, X.; Ma, Y.; Tian, F.; Cui, T.; Liu, B.; Zou, G.; Mao, H.-k. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 4999-5001.
8. van der Marel, C.; Bras, W.; van der Lugt, W. Mol. Phys. 1988, 64, 445-456.
9. Congeduti, A.; Nardone, M.; Postorino, P. Chem. Phys. 2000, 256, 117-123.
10. Magana, R. J.; Lannin, J. S. Phys. Rev. B 1985, 32, 3819-3823.
11. Magana, J. R.; Lannin, J. S. Phys. Rev. B 1988, 37, 2475-2483.
12. Svensson, P. H.; Kloo, L. Chem. Rev. 2003, 103, 1649-1684.
13. Passchier, A. A.; Gregory, N. W. J. Phys. Chem. 1968, 72, 2697-2702.
14. Howard, W. F., Jr.; Andrews, L. J. Raman. Spect. 1974, 2, 447-462.
15. Almy, J.; Kizer, K.; Zadoyan, R.; Apkarian, V. A. J. Phys. Chem. A 2000, 104, 3508-3520.
16. Usseglio, S.; Damin, A.; Scarano, D.; Bordiga, S.; Zecchina, A.; Lamberti, C. J. Am. Chem. Soc. 2007, 129, 2822-2828.
17. Ye, J. T.; Tang, Z. K.; Siu, G. G. Avvl. Phys. Lett. 2006, 88, 073114.
18. Kiviniemi, T.; Aumanen, J.; Myllyperkiö, P.; Apkarian, V. A.; Pettersson, M. J. Chem. Phys. 2005, 123, 064509.
19. Gray, R. I.; Luckett, K. M.; Tellinghuisen, J. J. Phys. Chem. A 2001, 105, 11183-11191.
20. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
21. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
22. von Arnim, M.; Ahlrichs, R. J. Chem. Phys. 1998, 111, 9183.
23. Delgmann, P.; Furche, F.; Ahlrichs, R. Chem. Phys. Lett. 2002, 362, 511.
24. Rappoport, D.; Furche, F. J. Chem. Phys. 2007, 126, 201104.
25. 2 dimer, and compared to results obtained with separate MP2-level ab initio calculations. The MP2 methods were RI-MP2/TZVPP in the Turbo- mole and MP2/aug-cc-pVTZ in the Molpro suite of programs, where BSSE correction was also performed. The proper "L-shape" structure was obtained with the B97D and B3LYP+D functionals, and the latter suits better for vibrational wavenumber evaluations.
26. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799.
27. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
28. Weigend, F.; Haser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
29. Martin, F.; Zipse, H. J. Comput. Chem. 2004, 26, 97-105.
30. Karavitis, M.; Kumada, T.; Goldschleger, I. U.; Apkarian, V. A. Phys. Chem. Chem. Phys. 2005, 7, 791-796.
31. Holzer, W.; Murphy, W. F.; Bernstein, H. J. J. Chem. Phys. 1970, 52, 399-407.
32. Anderson, A.; Sun, T. S. Chem. Phys. Lett. 1970, 6, 611-616.
33. Ibberson, R. M.; Moze, O.; Petrillo, C. Mol. Phys. 1992, 76, 395-403.
34. Congeduti, A.; Postorino, P.; Nardone, M.; Buontempo, U. Phys. Rev. B 2001, 65, 014302.
35. Kobashi, K.; Etters, R. D. J. Chem. Phys. 1983, 79, 3018-3025.
36. Rowland, R. S.; Taylor, R. J. Phys. Chem. 1996, 100, 7384-7391.
37. Bondi, A. J. Phys. Chem. 1964, 68, 441-451.
38. English, C. A.; Venables, J. A. Proc. R. Soc. London, Ser. A 1974, 340, 57-80.
39. Allen, A. M. T.; Comins, J. D. J. Phys.: Condens. Matter 1992, 4, 2701-2719.
40. Buontempo, U.; Cicco, A. D.; Filipponi, A.; Nardone, M.; Postorino, P. J. Chem. Phys. 1997, 107, 5720-5726.
41. Buontempo, U.; Filipponi, A.; Postorino, P.; Zaccari, R. J. Chem. Phys. 1998, 108, 4131-4137.
42. Ferraro, J. R.; Nakamoto, K.; Brown, C. W. Introductory Raman Spectroscopy, 2nd ed.; Academic Press: San Diego, 2003.