Adsorbate-induced partial ordering of the irregular surface and subsurface of crystalline ice

Journal of Physical Chemistry

Volumn 100, Issue 24, 1996, Pages 10076-10082

  Delzeit, L ^a   Devlin, M S ^a   Rowland, Brad ^a   Devlin, J P ^a   Buch, V ^b  

^a OKLAHOMA STATE UNIVERSITY   (United States)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001469840     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960497s     Document Type: Article

References (17)

1. Buch, V.; Delzeit, L.; Blackledge, C.; Devlin, J. P. J. Phys. Chem. 1996, 100, 3732.
2. Devlin, J. P.; Buch, V. J. Phys. Chem. 1995, 99, 16534.
3. Rowland, B.; Kadagathur, N. S.; Devlin, J. P.; Buch, V.; Feldmann, T., Wojcik, M. J. J. Chem. Phys. 1995, 102, 8328.
4. Kroes, G. J. Surf. Sci. 1992, 275, 365.
5. Materer, N.; Starke, U.; Barbieri, A.; van Hove, M. A.; Somorjai, G. A.; Kroes, G. J.; Minot, C. J. Phys. Chem. 1995, 99, 6267.
6. Torchet, G.; Schwarz, P.; de Feraudy, M. F.; Raoult, B. J. Chem. Phys. 1983, 79, 6196.
7. Torchet, G.; Farges, J.; de Feraudy, M. F.; Raoult, B. Annu. Phys. Fr. 1989, 14, 245.
8. (a) Huang, J.; Bartell, L. S. J. Phys. Chem. 1994, 98, 7445.
9. (b) Huang, J.; Bartell, L. S. J. Phys. Chem. Ibid. 1995, 99, 3924.
10. Eisenberg, D.; Kautzmann, W. The structure and properties of water, Oxford University: Oxford, U.K., 1969.
11. 7b
12. The number of molecules of different hydrogen bond coordinations in the top two bilayers of the ice models discussed in this article and shown in Figure 1 is given below. Notation such as OOH means "two hydrogen bonds via O, one bond via H". The three numbers refer to crystalline (111) surface/S1 model/S3 model: OOHH, 240/257/266; OHH, 40/31/25; OOH, 40/29/18; OH, 0/1/6; OOOHH, 0/2/5. Almost all molecules of coordination less than 4 are in the topmost bilayer; almost all 5-coordinated molecules are in the second bilayer. Note the larger number of 3-coordinated molecules with dangling O, than with dangling H. The mean potential energy per molecule in the top two bilayers is -5950 K in S1 and -5865 K in S3. Further details on the models can be found in refs 1 and 3.
13. Molecular graphics program: Simmerling, C.; Elber, R.; Zhang, J. MOIL-VIEW. In Modelling of Biomolecular Structures and Mechanisms; Pullman, A., Ed.; Kluwer: The Netherlands, 1995; pp 241-265.
14. Devlin, J. P.; Buch, V. Presented to the 10th International Conference on Fourier-Transform Spectroscopy, Budapest, August, 1995 (to be published in Mikrochimica Acta).
15. -1 because of a failure to compensate for a minor (1-3 K) cooling of the ice samples in the presence of the adsorbate vapors. Temperature mismatches of as little as 0.2 K cause significant spurious bands in difference spectra of crystalline ice samples.
16. Gavish, M.; Popovitz-Biro, R.; Lahav, M.; Leiserowitz, L. Science 1990, 250, 973.
17. Majewski, J.; Margulis, L.; Jacquemain, D.; Lefeiller, F.; Bohm, C.; Arad, T.; Talmon, Y.; Leiserowitz, L. Science 1993, 261, 899.