Free energies of molecular crystal surfaces by computer simulation: Application to tetrathiophene

Journal of the American Chemical Society

Volumn 128, Issue 5, 2006, Pages 1408-1409

  Marcon, Valentina ^a   Raos, Guido ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

THIOPHENE DERIVATIVE;

ARTICLE; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLIZATION; ENERGY TRANSFER; ENTROPY; MOLECULAR DYNAMICS; MOLECULAR MODEL; SURFACE PROPERTY; TEMPERATURE DEPENDENCE; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

EID: 32244448889     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056548t     Document Type: Article

References (24)

1. (a) Garnier, F. Acc. Chem. Res. 1999, 32, 209.
2. (b) Katz, H. A.; Bao, Z. J. Phys. Chem. B 2000, 104, 671
3. (c) Dimitrakopoulos, C. D.; Malenfant, P. R. L. Adv. Mat. 2002, 14, 99.
4. Ward, M. D. Chem. Rev. 2001, 101, 1697.
5. (a) Azumi, R.; Götz, G.; Debardemaeker, T.; Bäuerle, D. Chem. Eur. J. 2000, 6, 735.
6. (b) Mena-Osteriz, E. Adv. Mat. 2002, 14, 609.
7. Métois, J. J.; Müller, P. Surf. Sci. 2004, 548, 13.
8. Pimpinelli, A.; Villain, J. The Physics of Crystal Growth; Cambridge University Press: Cambridge, 1998.
9. (a) Gadewar, S. B.; Hofmann, H. M.; Doherty, M. F. Cryst. Growth Des. 2004, 4, 109.
10. (c) Boerrigter, S. X. M.; Josten, G. P. H.; van de Streek, J.; Hollander, F. F. A.; Los, J.; Cuppen, H. M.; Bennema, P.; Meekes, H. J. Phys. Chem. A 2004, 108, 5894.
11. Coombes, D. S.; Catlow, C. R. A.; Gale, J. D.; Rohl, A. L.; Price, S. L. Cryst. Growth Des. 2005, 5, 879.
12. Fichou, D. J. Mater. Chem. 2000, 10, 571.
13. Siegrist, T.; Kloc, C.; Laudise, R. A.; Katz, H. E.; Haddon, R. C. Adv. Mat. 1998, 10, 379.
14. (a) Campione, M.; Borghesi, A.; Moret, M.; Sassella, A. J. Mater. Chem. 2003, 13, 1.
15. (b) Campione, M.; Moret, M.; Sassella, A.; Marcon, V.; Raos, G. J. Phys. Chem. B 2005, 109, 7859.
16. (a) Tasker, P. W. Philos. Mag. A 1979, 39, 119.
17. (b) Rohl, A. L.; Gay, D. H. J. Cryst. Growth 1996, 166, 84.
18. (c) Northrup, J. E.; Tiago, M. L.; Louie, S. G. Phys. Rev. B 2002, 66, 121404.
19. Dunitz, J. D.; Gavezzotti, A. Acc. Chem. Res. 1999, 32, 677.
20. Ponder, J. W. TINKER: Software Tools for Molecular Design, 4.1 ed.; Washington University School of Medicine: Saint Louis, MO, 2003.
21. Leach, A. R. Molecular Modelling: Principles and Application. 2nd ed.; Prentice Hall, London, 2001.
22. Press, W. H.; Teukolsky, S. A.; Vetterling, W. C.; Flannery, B. P. Numerical Recipes in Fortran. 2nd ed.; Cambridge University Press: Cambridge, 1992.
23. Taylor, M. B.; Sims, C. E.; Barrera, G. D.; Allan, N. L.; Mackrodt, W. C. Phys. Rev. B 1999, 59, 6742.
24. 3 is a likely lower limit for the applicability of this approximation.