Molecular simulations of grafted metal-chelating monolayers: Methodology, structure and energy

Molecular Physics

Volumn 106, Issue 11, 2008, Pages 1397-1411

  Goujon, F ^a   Bonal, C ^a   Limoges, B ^b   Malfreyt, P ^a  

^a UNIVERSITÉ CLERMONT AUVERGNE   (France)

^b UNIVERSITÉ PARIS DIDEROT   (France)

Author keywords

Grafted surface; Long range electrostatic interactions; Methodology; Molecular dynamics; Monolayers

Indexed keywords

CARBON; COPPER; DYNAMICS; ELECTRON ENERGY LEVELS; GRAFTING (CHEMICAL); GRAPHITE; MOLECULAR DYNAMICS; MONOLAYERS; QUANTUM CHEMISTRY; SEMICONDUCTOR DOPING; TWO DIMENSIONAL;

COPPER II COMPLEXES; GRAFTED SURFACE; LONG-RANGE ELECTROSTATIC INTERACTIONS; METHODOLOGY;

DISTRIBUTION FUNCTIONS;

EID: 51449084476     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802235557     Document Type: Article

References (64)

1. G.M. Whitesides, Sci. Am. 9, 146 (1995).
2. A. Ulman, An Introduction to Ultrathin Organic Films (Academic, Boston, MA, 1991).
3. C.D. Bain and G.M. Whitesides, Angew. Chem., Int. Ed. 28, 506 (1989).
4. L.H. Dubois and R.G. Nuzzo, Annu. Rev. Phys. Chem. 43, 437 (1992).
5. A. Ulman, Chem. Rev. 96, 1533 (1996).
6. J. Turkova, J. Chromatogr. 722, 11 (1999).
7. R. Blankespoor, B. Limoges, B. Schöllhorn, et al., Langmuir 21, 3362 (2005).
8. T. Yokoyama, S. Yokoyama, T. Kamikado, et al., Nature 413, 619 (2001).
9. M.R. Anderson, M.N. Evaniak, and M. Zhang, Langmuir 12, 2327 (1996).
10. A.R. Leach, Molecular Modelling Principles and Applications (Pearson Education EMA, New York, 2001).
11. J. Hautman and M.L. Klein, J. Chem. Phys. 91, 4994 (1989).
12. J. Hautman and M.L. Klein, J. Chem. Phys. 93, 7483 (1990).
13. W. Mar and M.L. Klein, Langmuir 10, 188 (1994).
14. J. Zhang, A. Bilic, R.J. Reimers, et al., J. Phys. Chem. B 109, 15355 (2005).
15. P. Srivastava, W.G. Chapman, and E.P. Laibinis, Langmuir 21, 12171 (2005).
16. Y.-H. Kim, S.S. Jang, and W.A. Goddard, J. Chem. Phys. 122, 244703 (2005).
17. R. Rousseau, R. Mazarello, and S. Scandolo, Chem. Phys. Chem. 6, 1756 (2005).
18. J. Zheng, Y. He, S. Chen, et al., J. Chem. Phys. 125, 174714 (2006).
19. Y.-T. Wang, C.-L. Cheng, Y.-C. Shih, et al., C. J. Chem. 25, 1090 (2007).
20. B. Rai, P. Sathish, C.P. Malhotra, et al., Langmuir 20, 3138 (2004).
21. R. Mazarello, A. Cossaro, A. Verdini, et al., Phys. Rev. Lett. 98, 016102 (2007).
22. Y. Pei, J. Ma, and J. Am, Chem. Soc. 127, 6802 (2005).
23. J. Lahann, S. Mitragotri, T.-N. Tran, et al., Science 299, 371 (2003).
24. D.M. Duffy and H.J. Harding, Langmuir 21, 3850 (2005).
25. E.A. Ismail, G.S. Grest, and M.J. Stevens, Langmuir 23, 8508 (2007).
26. J.A. Pertsin and M. Grunze, Langmuir 16, 8829 (2000).
27. J. Zheng, L. Li, H.K. Tsao, et al., Biophysical J. 89, 158 (2005).
28. D.S. Kong, S.L. Yuan, Y.X. Sun, et al., Surf. Sci. 573, 272 (2004).
29. P.T. Mikulski, A.L. Herman, and A.J. Harrison, Langmuir 21, 12197 (2005).
30. G. Srinivas, S.O. Nielsen, P.B. Moore, et al., J. Am. Chem. Soc. 128, 848 (2006).
31. N. Winter, J. Vieceli, and I. Benjamin, J. Phys. Chem. B 112, 227 (2008).
32. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Clarendon, 1981).
33. D.M. Heyes, Phys. Rev. B 49, 755 (1994).
34. D.E. Parry, Surf. Sci. 49, 433 (1975).
35. J. Hautmann and M.L. Klein, Mol. Phys. 75, 379 (1992).
36. J. Lekner, Physica A157, 826 (1989).
37. I.C. Yeh and M.L. Berkowitz, J. Chem. Phys. 111, 3155 (1999).
38. P.S. Crozier, R.L. Rowley, E. Spohr, et al., J. Chem. Phys. 112, 9253 (2000).
39. W.D. Cornell, P. Cieplak, C.I. Bayly, et al., J. Am. Chem. Soc. 117, 5179 (1995).
40. J.P. Ryckaert, G. Cicotti, and H.J.C. Berendsen, J. Comput. Phys. 23, 327 (1977).
41. J.L.F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005).
42. J. Sabolovic and K.R. Liedl, Inorg. Chem. 38, 2764 (1999).
43. E.R. Smith, Proc. R. Soc. London, Ser. A 375, 475 (1981).
44. P. Honenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
45. W. Kohn and L.J. Sham, Phys. Rev. A 140, 1133 (1965).
46. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
47. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
48. J.P. Perdew and Y. Wang, Phys. Rev. E 45, 13244 (1991).
49. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., , Gaussian 03 (Gaussian, Inc, Wallingford, CT, 2004).
50. C.P. Breneman and K.B. Wiberg, J. Comput. Chem. 11, 361 (1990).
51. W.G. Hoover, Phys. Rev. A 31, 1695 (1985).
52. DL_POLY is a parallel molecular dynamics simulation package developed at the Daresbury Laboratory Project for Computer Simulation under the auspices of the EPSRC for the Collaborative Computational Project for Computer Simulation of Condensed Phases (CCP5) and the Advanced Research Computing Group (ARCG) at the Daresbury Laboratory.
53. E. Spohr, J. Chem. Phys. 107, 6342 (1997).
54. J. Marti, G. Nau, M.C. Gordillo, et al., J. Chem. Phys. 124, 094703 (2006).
55. A. Pertsin and M. Grunge, J. Chem. Phys. 125, 114707 (2006).
56. J.G. Kirkwood, J. Chem. Phys. 7, 911 (1939).
57. D.A. McQuarrie, Statistical Mechanics (Harper and Row, New-York, 1976).
58. R. Mills, J. Phys. Chem. B 77, 685 (1973).
59. A.K. Soper and M.G. Phillips, J. Chem. Phys. 107, 47 (1986).
60. A. Luzar and M.G. Chandler, Phys. Rev. Lett. 76, 928 (1996).
61. A. Chandra and S. Chowdhuri, J. Phys. Chem. B 106, 6779 (2002).
62. H. Dominguez and M.L. Berkowitz, J. Phys. Chem. B 104, 5302 (2000).
63. J. Janecek and R.R. Netz, Langmuir 23, 8417 (2007).
64. R.S. Neves, A.J. Motheo, R.P.S. Fartaria, et al., J. Electroanal. Chem. 612, 179 (2008).