A molecular dynamics study of the role of adatoms in SAMs of methylthiolate on Au(111): A new force field parameterized from ab initio calculations

Journal of Physical Chemistry C

Volumn 116, Issue 28, 2012, Pages 14883-14891

  Longo, Gabriel S ^a   Bhattacharya, Somesh Kr ^b   Scandolo, Sandro ^b,c  

^a Northwestern University   (United States)

^b ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ATOMIC VACANCIES; AU(1 1 1 ); AU(111) SURFACES; ELEVATED TEMPERATURE; FORCE FIELDS; FORCE MATCHING; FORM CLUSTERS; METHYL THIOLATE; MOLECULAR DYNAMICS SIMULATIONS; PARAMETERIZED; ROOM TEMPERATURE; SAMS; STRUCTURAL MODELS; UNIT CELLS; VACANCY ISLANDS;

CALCULATIONS; GOLD; MODEL STRUCTURES; MOLECULAR DYNAMICS; SELF ASSEMBLED MONOLAYERS; VACANCIES;

ADATOMS;

EID: 84863895214     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp301378x     Document Type: Article

References (59)

1. Chaki, N. K.; Vijayamohanan, K. Biosens. Bioelectron. 2002, 17, 1-12
2. Love, J. C.; Estroff, L. A.; Kriebel, J. K.; Nuzzo, R. G.; Whitesides, G. M. Chem. Rev. 2005, 105, 1103-1170
3. Akkerman, H. B.; Blom, P. W. M.; de Leeuw, D. M.; de Boer, B. Nature 2006, 441, 69-72
4. Poirier, G. E.; Tarlov, M. J. Langmuir 1994, 10, 2853-2856
5. Poirier, G. E.; Pylant, E. D. Science 1996, 272, 1145-1148
6. Schreiber, F. Prog. Surf. Sci. 2000, 65, 151-257
7. Widrig, C. A.; Alves, C. A.; Porter, M. D. J. Am. Chem. Soc. 1991, 113, 2805-2810
8. Yamada, R.; Uosaki, K. Langmuir 1998, 33, 855-861
9. Yamada, R.; Wano, H.; Uosaki, K. Langmuir 2000, 16, 5523-5525
10. Wano, H.; Uosaki, K. Langmuir 2005, 21, 4024-4033
11. Alves, C. A.; Smith, E. L.; Porter, M. D. J. Am. Chem. Soc. 1992, 114, 1222-1227
12. Camillone, N.; Chidsey, C. E. D.; Liu, G.; Scoles, G. J. Chem. Phys. 1993, 98, 3503-3511
13. Schwartz, P.; Schreiber, F.; Eisenberger, P.; Scoles, G. Surf. Sci. 1999, 423, 208-224
14. Delamarche, E.; Michel, B.; Gerber, C.; Anselmetti, D.; Guentherodt, H. J.; Wolf, H.; Ringsdorf, H. Langmuir 1994, 10, 2869-2871
15. Fenter, P.; Eberhardt, A.; Liang, K. S.; Eisenberger, P. J. Chem. Phys. 1997, 106, 1600-1608
16. Danisman, M. F.; Casalis, L.; Bracco, G.; Scoles, G. J. Phys. Chem. B 2002, 106, 11771-11777
17. Dishner, M. H.; Hemminger, J. C.; Feher, F. J. Langmuir 1997, 13, 2318-2322
18. Maksymovych, P.; Sorescu, D. C.; Yates, J. T. Phys. Rev. Lett. 2006, 97, 146103
19. Grönbeck, H.; Häkkinen, H.; Whetten, R. L. J. Phys. Chem. C 2008, 112, 15940-15942
20. Mazzarello, R.; Cossaro, A.; Verdini, A.; Rousseau, R.; Casalis, L.; Danisman, M. F.; Floreano, L.; Scandolo, S.; Morgante, A.; Scoles, G. Phys. Rev. Lett. 2007, 98 (016102) 1-4
21. Cossaro, A.; Mazzarello, R.; Rousseau, R.; Casalis, L.; Verdini, A.; Kohlmeyer, A.; Floreano, L.; Scandolo, S.; Morgante, A.; Klein, M. L.; Scoles, G. Science 2008, 321, 943-946
22. Wang, J.-G.; Selloni, A. J. Phys. Chem. C 2007, 111, 12149-12151
23. Molina, L. M.; Hammer, B. Chem. Phys. Lett. 2002, 360, 264-271
24. Torres, E.; Blumenau, A. T.; Biedermann, P. U. Phys. Rev. B 2009, 79 (075440) 1-6
25. Edinger, K.; Goelzhaeuser, A.; Demota, K.; Woell, C.; Grunze, M. Langmuir 1993, 9, 4-8
26. Cavalleri, O.; Hirstein, A.; Kern, K. Surf. Sci. 1995, 340, L960-L964
27. Poirier, G. E. Langmuir 1997, 13, 2019-2026
28. Poirier, G. E. Chem. Rev. 1997, 97, 1117-1128
29. Hautman, J.; Klein, M. L. J. Chem. Phys. 1989, 91, 4994-5001
30. Siepmann, J. I.; McDonald, I. R. Langmuir 1993, 9, 2351-2355
31. Mar, W.; Klein, M. L. Langmuir 1994, 10, 188-196
32. Pertsin, A. J.; Grunze, M. Langmuir 1994, 10, 3668-3674
33. Bhatia, R.; Garrison, B. J. Langmuir 1997, 13, 4038-4043
34. Beardmore, K. M.; Kress, J. D.; Grönbech-Jensen, N.; Bishop, A. R. Chem. Phys. Lett. 1998, 286, 40-45
35. Liu, K. S. S.; Yong, C. W.; Garrison, B. J.; Vickerman, J. C. J. Phys. Chem. B 1999, 103, 3195-3205
36. Zhang, L.; Goddard, W. A.; Jiang, S. J. Chem. Phys. 2002, 117, 7342-7349
37. Olmos-Asar, J. A.; Rapallo, A.; Mariscal, M. M. Phys. Chem. Chem. Phys. 2011, 13, 6500-6506
38. Ercolessi, F.; Adams, J. B. Europhys. Lett. 1994, 26, 583-588
39. Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898-8904
40. Izvekov, S.; Parrinello, M.; Burnham, C. J.; Voth, G. A. J. Chem. Phys. 2004, 120, 10896-10913
41. Youngs, T. G. A.; Del Pópolo, M. G.; Kohanoff, J. J. Phys. Chem. B 2006, 110, 5697-5707
42. Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469-2473
43. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
44. Giannozzi, P. J. Phys.: Condens. Matter 2009, 21 (395502) 1-19
45. Grönbeck, H.; Curioni, A.; Andreoni, W. J. Am. Chem. Soc. 2000, 122, 3839-3842
46. Hayashi, T.; Morikawa, Y.; Nozoye, H. J. Chem. Phys. 2001, 114, 7615-7621
47. Akinaga, Y.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2001, 114, 8555-8564
48. Vargas, M. C.; Giannozzi, P.; Selloni, A.; Scoles, G. J. Phys. Chem. B 2001, 105, 9509-9513
49. Gottschalck, J.; Hammer, B. J. Chem. Phys. 2002, 116, 784-790
50. Yourdshahyan, Y.; Rappe, A. M. J. Chem. Phys. 2002, 117, 825-833
51. Sutton, A. P.; Chen, J. Philos. Mag. Lett. 1990, 61, 139-146
52. Mahaffy, R.; Bhatia, R.; Garrison, B. J. J. Phys. Chem. B 1997, 101, 771-773
53. Smith, W.; Forester, T. R.; Todorov, I. T. The DL-POLY-2 user manual; Daresbury Laboratory: Daresbury, U.K., 2009.
54. Rousseau, R.; Mazzarello, R.; Scandolo, S. ChemPhysChem 2005, 6, 1756-1760
55. Rousseau, R.; De Renzi, V.; Mazzarello, R.; Marchetto, D.; Biagi, R.; Scandolo, S.; del Pennino, U. J. Phys. Chem. B 2006, 110, 10862-10872
56. Vericat, C.; Andreasen, G.; Vela, M. E.; Salvarezza, R. C. J. Phys. Chem. B 1999, 104, 302-307
57. Vericat, C.; Vela, M. E.; Andreasen, G. A.; Salvarezza, R. C.; Borgatti, F.; Felici, R.; Lee, T. L.; Renner, F.; Zegenhagen, J.; Martin-Gago, J. A. Phys. Rev. Lett. 2003, 90, 075506
58. Vericat, C.; Vela, M. E.; Benitez, G. A.; Martin Gago, J. A.; Torrelles, X.; Salvarezza, R. C. J. Phys.: Condens. Matter 2006, 18, R867-R900
59. Ohgi, T.; Sheng, H.-Y.; Dong, Z.-C.; Nejoh, H. Surf. Sci. 1999, 442, 277-282