Hydroxide impurity in ice

Journal of Physical Chemistry A

Volumn 113, Issue 26, 2009, Pages 7482-7490

  Cwiklik, Lukasz ^a   Devlin, J P ^b   Buch, Victoria ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; ENERGY DISTRIBUTIONS; HYDROXIDE IONS; ICE SURFACES; ISOTOPIC EXCHANGE; LATTICE SITES; NANOPARTICLE SURFACE; PROTON ACTIVITY; PROTON MOBILITY; WATER ICE;

BINDING ENERGY; BINDING SITES; DENSITY FUNCTIONAL THEORY; IONS; PROTONS;

ICE;

EID: 67649559371     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900545d     Document Type: Article

References (34)

1. Petrenko, V. F.; Whitworth, R. W. Physics of Ice; Oxford University Press: Oxford, U.K., 1999.
2. Bjerrum, N. Science 1952, 115, 385-390.
3. Uras-Aytemiz, N.; Joyce, C.; Devlin, J. P. J. Chem. Phys. 2001, 115 9835-9842
4. Devlin, J. P.; Buch, V. J. Chem. Phys. 2007, 127, 91101.
5. Jagoda-Cwiklik, B.; Buch, V. Phys. Chem. Chem. Phys. 2008, 10, 4678.
6. Cwiklik, L.; Buch, V. Phys. Chem. Chem. Phys. 2009, 11, 1294-1296.
7. CP2K version 2.0.0, 2008. http://cp2k.berlios.de/.
8. Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128.
9. Knight, C.; Singer, S. J. Theoretical study of a hydroxide ion within the ice-Ih lattice. In Physics and Chemistry of Ice; Kuhs, W. F., Ed.; Royal Society of Chemistry: London, 2007; pp 339-346.
10. Tuckerman, M.; Chandra, A.; Marx, D. Acc. Chem. Res. 2006, 39, 151-158.
11. Megyes, T.; Balint, S.; Grosz, T.; Radnai, T.; Bako, I. J. Chem. Phys. 2008, 128, 044501.
12. Aziz, E. F.; Ottosson, N.; Faubel, M.; Hertel, I. V.; Winter, B. Nature (London) 2008, 455, 89-91.
13. Buch, V.; Milet, A.; Vacha, R.; Jungwirth, P.; Devlin, J. P. Proc. Natl. Acad. Sci. USA. 2007, 104, 7342-7347.
14. Vacha, R.; Buch, V.; Milet, A.; Devlin, J. P.; Jungwirth, P. Phys. Chem. Chem. Phys. 2007, 9, 4736-4747.
15. Petersen, P.; Saykally, R. Chem. Phys. Lett. 2008, 458, 255-261.
16. Beattie, J. K. Phys. Chem. Chem. Phys. 2008, 10, 330-331.
17. Vacha, R.; Buch, V.; Milet, A.; Devlin, J. P.; Jungwirth, P. Phys. Chem. Chem. Phys. 2008, 10, 332-333.
18. Collier, W. B.; Ritzhaupt, G.; Devlin, J. P. J. Phys. Chem. 1984, 88, 363.
19. Wooldridge, P. J.; Devlin, J. P. J. Chem. Phys. 1988, 88, 3086.
20. Devlin, J. P. J. Chem. Phys. 2000, 112, 5527-5529.
21. Lee, C.-W.; Lee, P.-R.; Kang, H. Angew. Chem., Int. Ed. 2006, 45, 5529-5533.
22. Fletcher, N. H. Philos. Mag. B 1992, 66, 109-115.
23. Buch, V.; Groenzin, H.; Li, I.; Shultz, M. J.; Tosatti, E. Proc. Natl. Acad. Sci. USA. 2008, 105, 5969-5974.
24. Pan, D.; Liu, L.-M.; Tribello, G. A.; Slater, B.; Michaelides, A.; Wang, E. Phys. Rev. Lett. 2008, 101, 155703.
25. Buch, V.; Sandler, P.; Sadlej, J. J. Phys. Chem B 1998, 102, 8641-8653.
26. McDonald, S.; Ojamae, L.; Singer, S. J. J. Phys. Chem. A 1998, 102 2824-2832
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
28. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
29. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710.
30. Buch, V.; Bauerecker, S.; Devlin, J. P.; Buck, U.; Kazimirski, J. K. Int. Rev. Phys. Chem. 2004, 23, 375-433.
31. Hernandez, J.; Uras, N.; Devlin, J. P. J. Phys. Chem. B 1998, 102, 4526-4535.
32. Delzeit, L.; Powell, K.; Uras, N.; Devlin, J. P. J. Phys. Chem. B 1997, 101, 2327-2332.
33. Zundel, G. Adv. Chem. Phys. 1983, 111, 1-217.
34. Devlin, J. P.; Uras, N.; Sadlej, J.; Buch, V. Nature (London) 2002, 417, 269-271.