The effects of exchange and correlation on the computed equilibrium shapes of wet MgO crystallites

Surface Science

Volumn 601, Issue 18, 2007, Pages 4144-4148

  Finocchi, F ^a   Goniakowski, J ^a  

^a INSTITUT DES NANOSCIENCES DE PARIS   (France)

Author keywords

Adsorption; Density functional calculations; Equilibrium thermodynamics and statistical mechanics; Magnesium oxides; Nanostructures; Surface energy; Water

Indexed keywords

DESORPTION; HYDRATION; INTERFACIAL ENERGY; MAGNESIA; NANOSTRUCTURES; PHASE EQUILIBRIA; STATISTICAL MECHANICS; WATER ABSORPTION;

EQUILIBRIUM THERMODYNAMICS; LOW-INDEX SURFACES; TEMPERATURE RANGE;

CRYSTALLITES;

EID: 34548644181     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.04.166     Document Type: Article

References (35)

1. Anpo M., and Che M. Adv. Catal. 44 (1999) 119
2. Hacquart R., Krafft J.M., Costentin G., and Jupille J. Surf. Sci. 595 (2005) 172
3. Giordano L., Goniakowski J., and Suzanne J. Phys. Rev. Lett. 81 (1998) 1271
4. Odelius M. Phys. Rev. Lett. 82 (1999) 3919
5. Delle Site L., Alavi A., and Lynden-Bell R.M. J. Chem. Phys. 113 (2000) 3344
6. Giordano L., Goniakowski J., and Suzanne J. Phys. Rev. B 62 (2000) 15406
7. Kim Y.D., Stultz J., and Goodman D.W. J. Phys. Chem. B 106 (2002) 1515
8. Stirniman M.J., Huang C., Smith R.S., Joyce S.A., and Kay B.D. J. Chem. Phys. 105 (1996) 1295
9. Liu P., Kendelewicz T., Brown Jr. G., and Parks G.A. Surf. Sci. 412-413 (1998) 287
10. Liu P., Kendelewicz T., Brown Jr. G., and Parks G.A. Surf. Sci. 412-413 (1998) 315
11. Abriou D., and Jupille J. Surf. Sci. 430 (1999) L527
12. Ahmed S.I., Perry S., and El-Bjeirami O. J. Phys. Chem. B 104 (2000) 3343
13. Scamehorn C.A., Harrison N.M., and McCarthy M.I. J. Chem. Phys. 101 (1994) 1547
14. Goniakowski J., and Noguera C. Surf. Sci. 330 (1995) 337
15. Langel W., and Parrinello M. J. Chem. Phys. 103 (1995) 8
16. Refson K., Wogelius R.A., Fraser D.G., Payne M.C., Lee M.H., and Milman V. Phys. Rev. B 52 (1995) 10823
17. de Leeuw N.H., Watson G.W., and Parker S.C. J. Chem. Phys. 99 (1995) 17219
18. Mejias J.A., Berry A.J., Refson K., and Fraser D.G. Chem. Phys. Lett. 314 (1999) 558
19. Finocchi F., and Goniakowski J. Phys. Rev. B 64 (2001) 125426
20. Ealet B., Goniakowski J., and Finocchi F. Phys. Rev. B 69 (2004) 054419
21. Costa D., Chizallet C., Ealet B., Goniakowski J., and Finocchi F. J. Chem. Phys. 125 (2006) 054702
22. Almeida L.M., Perdew J.P., and Fiolhais C. Phys. Rev. B 66 (2002) 075115
23. Goniakowski J., Holender J.M., Kantorovich L.N., Gillan M., and White J.A. Phys. Rev. B 53 (1996) 957
24. M. Gillan, D. Alfé, Proceedings ECOSS-24 (abstract ION-Tu2-143).
25. Gonze X., et al. Comp. Mater. Sci. 25 (2002) 478. http://www.abinit.org see also the URL
26. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
27. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
28. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
29. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
30. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
31. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
32. Westwood A.R.C., and Golheim D.L. J. Appl. Phys. 34 (1963) 3335
33. Finocchi F., Barbier A., Jupille J., and Noguera C. Phys. Rev. Lett. 92 (2004) 136101
34. Wulff G. Z. Kristallogr. 34 (1901) 449
35. Markov I.V. Crystal Growth for Beginners (2003), World Scientific