Effect of the surface relaxation on the theoretical equilibrium shape of calcite. 1. the [001] zone

Crystal Growth and Design

Volumn 10, Issue 9, 2010, Pages 4096-4100

  Roberto, Massaro Francesco ^a   Marco, Bruno ^b   Dino, Aquilano ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

A-THERMAL; AB INITIO CALCULATIONS; BELONG TO; CALCITE CRYSTALS; DFT LEVELS; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM SHAPE; GROWTH MORPHOLOGY; HEXAGONAL PRISM; INTERATOMIC POTENTIAL; RELAXATION EFFECT; SURFACE ENERGIES;

CALCULATIONS; CARBONATE MINERALS; INTERFACIAL ENERGY; PRISMS; SURFACE CHEMISTRY; SURFACE RELAXATION;

CALCITE;

EID: 77957893710     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg100774q     Document Type: Article

References (32)

1. Bruno, M., Massaro, F. R., Prencipe, M., and Aquilano, D. Cryst. Eng. Comm., http://dx.doi.org/10.1039/c002969f.
2. Heijnen, W. M. M. N. Jahrb. Mineral.-Monatsh. 1985, 8, 357-371
3. Parker, S. C.; Kelsey, E. T.; Oliver, P. M.; Titiloye, J. O. Faraday Discuss. 1993, 95, 75-84
4. Titiloye, J. O.; de Leeuw, N. H.; Parker, S. C. Geochim. Cosmochim. Acta 1998, 62, 2637-2641
5. de Leeuw, N. H.; Parker, S. C. J. Chem. Soc., Faraday Trans. 1997, 93, 467-475
6. de Leeuw, N. H.; Parker, S. C.; Hanumantha Rao, K. Langmuir 1998, 14, 5900-5906
7. de Leeuw, N. H.; Parker, S. C. J. Phys. Chem. B 1998, 102, 2914-2922
8. Hwang, S.; Blanco, M.; Goddard, W. A., III J. Phys. Chem. B 2001, 105, 10746-10752
9. Duffy, D. M.; Harding, J. H. J. Mater. Chem. 2002, 12, 3419-3425
10. Parker, S. C.; Kerisit, S.; Marmier, A.; Grigoleit, S.; Watson, G. W. Faraday Discuss. 2003, 124, 155-170
11. Duffy, D. M.; Harding, J. H. Langmuir 2004, 20, 7637-7642
12. de Leeuw, N. H.; Cooper, T. G. Cryst. Growth Des. 2004, 4, 123-133
13. Massaro, F. R.; Pastero, L.; Rubbo, M.; Aquilano, D. J. Cryst. Growth 2008, 310, 706-715
14. Bruno, M.; Massaro, F. R.; Prencipe, M. Surf. Sci. 2008, 602, 2774-2782
15. Hartman, P.; Perdok, W. G. Acta Crystallogr. 1955, 8, 49-52
16. Hartman, P.; Perdok, W. G. Acta Crystallogr. 1955, 8, 521-525
17. Hartman, P.; Perdok, W. G. Acta Crystallogr. 1955, 8, 525-529
18. Massaro, F. R.; Rubbo, M.; Aquilano, D. Cryst. Growth Des. 2010, 10, 2870-2878
19. Goldschmidt, V. Atlas der Kristallformen; Carl Winters Universitätverlag: Heidelberg, Germany, 1923-1931; Vols. 1-9
20. Sunagawa, I. Geol. Surv. Jpn. Rep. 1953, 155, 1-66
21. Aquilano, D.; Calleri, M.; Natoli, E.; Rubbo, M.; Sgualdino, G. Mater. Chem. Phys. 2000, 66, 159-163
22. Rohl, A. L.; Wright, K.; Gale, J. D. Am. Mineral. 2003, 88, 921-925
23. Gale, J. D. J. Chem. Soc., Faraday Trans. 1997, 93, 629-637
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
25. Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders, V. R. Ab Initio Quantum Simulation in Solid State Chemistry. In Reviews in Computational Chemistry; Lipkowitz, B. K.; Larter, R.; Cundari, T. R., Eds.; John Wiley and Sons Inc.: New York, 2005; Vol. 21, pp 1- 125. (Pubitemid 44578717)
26. Titiloye, J. O.; Parker, S. C.; Mann, S. J. Cryst. Growth 1993, 131, 533-545
27. Wenk, H. R.; Barber, D. J.; Reeder, R. J. Microstructures in carbonates. In Reviews in Mineralogy, Carbonates: Mineralogy and Chemistry; Reeder, R. J., Ed.; Mineralogical Society of America, 1990; Vol. 11, pp 301- 367.
28. Titiloye, J. O.; Parker, S. C.; Osguthorpe, D. J.; Mann, S. J. Chem. Soc. Chem. Commun. 1991, 1494-1496
29. Kern, R. The equilibrium form of a crystal. In Morphology of crystals; Sunagawa, I., Ed.; Terra Scientific Publishing Co.: Tokyo, 1987; pp 77- 206.
30. Lemmlein, G. G. Dokl. Akad. Nauk. SSSR 1954, 98, 973-977
31. Bienfait, M.; Kern, R. Bull. Soc. Fr. Mineral. Cristallogr. 1964, 87, 604-613
32. Hartman, P. Crystal Growth: An Introduction; North Holland Series in Crystal Growth: Amsterdam, 1973.