Atomistic simulations of calcite nanoparticles and their interaction with water

Journal of Chemical Physics

Volumn 127, Issue 10, 2007, Pages

  Cooke, David J ^a   Elliott, James A ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCITE; CHEMICAL STABILITY; COMPUTER SIMULATION; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; PARTICLE SIZE;

ATOMISTIC SIMULATIONS; PARTICLE SURFACE; SURFACE IONS; WATER MOLECULES;

NANOPARTICLES;

EID: 34548675814     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2756840     Document Type: Article

References (37)

1. J. H. Harding and D. M. Duffy, J. Mater. Chem. 16, 1105 (2006).
2. K. Henriksen, S. Stipp, J. Young, and M. E. Marsh, Am. Mineral. 89, 1709 (2004).
3. P. Dove and M. Hochella, Geochim. Cosmochim. Acta 57, 705 (1993).
4. R. Romanek, E. Grossman, and J. Morse, Geochim. Cosmochim. Acta 56, 419 (1992).
5. S. Wada and H. Suzuki, Tetrahedron Lett. 44, 399 (2003).
6. R. Kristensen, S. L. S. Stipp, and K. Refson, J. Chem. Phys. 121, 8511 (2004).
7. D. M. Duffy and J. H. Harding, Langmuir 20, 7630 (2004).
8. S. Kerisit and S. Parker, J. Am. Chem. Soc. 126, 10152 (2004).
9. N. H. de Leeuw and T. G. Cooper, Cryst. Growth Des. 4, 123 (2004).
10. B. Gilbert and J. Banfield, Rev. Mineral. Geochem. 59, 109 (2005).
11. S. Mann, D. D. Archibald, J. M. Didymus, T. Douglas, B. R. Heywood, F. C. Meldrum, and N. J. Reeves, Science 261, 1286 (1993).
12. S. F. Chen, S. H. Yu, J. Jiang, F. Q. Li, and Y. K. Liu, Chem. Mater. 18, 115 (2006).
13. Q. Shen, H. Wei, L. C. Wang, Y. Zhou, Y. Zhao, Z. Q. Zhang, D. J. Wang, G. Y. Xu, and D. F. Xu, J. Phys. Chem. B 109, 18342 (2005).
14. C. Viravaidya, M. Li, and S. Mann, Chem. Commun. (Cambridge) 2004, 2182.
15. G. Wulff, Z. Kristallogr. Mineral. 34, 449 (1901).
16. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954).
17. P. Ewald, Ann. Phys. 64, 253 (1921).
18. D. Parry, Surf. Sci. 49, 433 (1975).
19. D. Parry, Surf. Sci. 54, 195 (1976).
20. A. W. Dick and B. G. Overhauser, Phys. Rev. 112, 90 (1958).
21. N. H. de Leeuw and S. C. Parker, Phys. Rev. B 58, 13901 (1998).
22. A. Pavese, M. Catti, S. C. Parker, and A. Wall, Phys. Chem. Miner. 23, 89 (1996).
23. D. Spagnoli, D. Cooke, S. Kerisit, and S. Parker, J. Mater. Chem. 16, 1997 (2006).
24. R. Fletcher and M. Powell, Comput. J. 6, 163 (1963).
25. G. W. Watson, E. T. Kelsey, N. H. de Leeuw, D. J. Harris, and S. C. Parker, J. Chem. Soc., Faraday Trans. 92, 433 (1996).
26. W. Smith and T. R. Forester, J. Mol. Graphics 14, 136 (1996).
27. L. Verlet, Phys. Rev. 159, 98 (1967).
28. P. J. Mitchell and D. Fincham, J. Phys.: Condens. Matter 5, 1031 (1993).
29. D. Spagnoli and S. Parker, Abstr. Pap. - Am. Chem. Soc. 229, U742 (2005).
30. S. Wells, M. Alfredsson, J. Bowe, Proceedings of the UK e-Science All Hands Meeting, pp. 240-247, 2004.
31. T. X. T. Sayle, C. R. A. Catlow, R. R. Maphanga, P. E. Ngoepe, and D. C. Sayle, J. Am. Chem. Soc. 127, 12828 (2005).
32. S. M. Woodley, J. A. Hamad, S. Mejias, and C. R. A. Catlow, J. Mater. Chem. 16, 1927 (2006).
33. S. Kerisit, D. Cooke, D. Spagnoli, and S. Parker, J. Mater. Chem. 15, 1454 (2005).
34. S. Parker, S. Kerisit, A. Marmier, S. Grigoleit, and G. Watson, Faraday Discuss. 124, 155 (2003).
35. R. Impey, P. Madden, and I. McDonald, J. Phys. Chem. 87, 5071 (1983).
36. P. Geissbuhler, P. Fenter, E. DiMasi, G. Srajer, L. Sorensen, and N. Sturchio, Surf. Sci. 573, 191 (2004).
37. D. Spagnoli, S. Kerisit, and S. Parker, J. Cryst. Growth 294, 103 (2006).