Molecular dynamics simulations of Au penetration through alkanethiol monolayers on the Au111) surface

Journal of Physical Chemistry C

Volumn 113, Issue 16, 2009, Pages 6360-6366

  Alkis, Sabri ^a   Cao, Chao ^a   Cheng, Hai Ping ^a   Krause, Jeffrey L ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANETHIOL MONOLAYERS; CLASSICAL FORCE FIELDS; EXPERIMENTAL OBSERVATION; FIRST PRINCIPLE CALCULATIONS; GOLD ATOMS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MONOLAYER; PENETRATION DEPTH; PHYSICAL CONDITIONS; QUANTUM-MECHANICAL CALCULATION; SURFACE COVERAGES;

ATOMS; CHARGE TRANSFER; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ION EXCHANGE; MOLECULAR DYNAMICS; MONOLAYERS; VIBRATIONS (MECHANICAL);

SURFACE CHEMISTRY;

EID: 67049162054     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8074354     Document Type: Article

References (41)

1. Wink, T.; vanZuilen, S. J.; Bult, A.; vanBennekom, W. P. Selfassembled monolayers for biosensors. Analyst 1997, 122 (4), R43-R50.
2. Gooding, J. J.; Praig, V. G.; Hall, E. A. H. Platinum-catalyzed enzyme electrodes immobilized on gold using self-assembled layers. Anal. Chem. 1998, 70 (11), 2396-2402.
3. Ulman, A. Formation and structure of self-assembled monolayers. Chem Rev. 1996, 96 (4), 1533-1554.
4. Yonzon, C. R.; Haynes, C. L.; Zhang, X. Y.; Walsh, J. T.; Van Duyne, R. P. A glucose biosensor based on surface-enhanced Raman scattering: Improved partition layer, temporal stability, reversibility, and resistance to serum protein interference. Anal. Chem. 2004, 76 (1), 78-85.
5. Nuzzo, R. G.; Allara, D. L. Adsorption of Bifunctional Organic Disulfides on Gold Surfaces. J. Am. Chem. Soc. 1983, 105 (13), 4481-4483.
6. Kondoh, H.; Kodama, C.; Sumida, H.; Nozoye, H. Molecular processes of adsorption and desorption of alkanethiol monolayers on Au111). J. Chem. Phys. 1999, 111 (3), 1175-1184.
7. Boulas, C.; Davidovits, J. V.; Rondelez, F.; Vuillaume, D. Suppression of charge carrier tunneling through organic self-assembled monolayers. Phys. Rev. Lett. 1996, 76 (25), 4797-4800.
8. Fujihara, M.; Inokuchi, H. Chem. Phys. Lett. 1972, 17, 554-556.
9. Yang, H. H.; McCreery, R. L. Effects of surface monolayers on the electron-transfer kinetics and adsorption of methyl viologen and phenothiazine derivatives on glassy carbon electrodes. Anal. Chem. 1999, 71 (18), 4081-4087.
10. Poirier, G. E.; Tarlov, M. J. The C (4 x 2) Superlattice of N-Alkanethiol Monolayers Self-Assembled an Au111). Langmuir 1994, 10 (9), 2853-2856.
11. Camillone, N.; Chidsey, C. E. D.; Eisenberger, P.; Fenter, P.; Li, J.; Liang, K. S.; Liu, G. Y.; Scoles, G. Structural Defects in Self-Assembled Organic Monolayers Via Combined Atomic-Beam and X-Ray-Diffraction. J. Chem. Phys. 1993, 99 (1), 744-747.
12. Fenter, P.; Eisenberger, P.; Liang, K. S. Chain-Length Dependence of the Structures and Phases of Ch3Ch2) N-1sh Self-Assembled on Au111). Phys. Rev. Lett. 1993, 70 (16), 2447-2450.
13. Barrena, E.; Ocal, C.; Salmeron, M. Evolution of the structure and mechanical stability of self-assembled alkanethiol islands on Au111) due to diffusion and ripening. J. Chem. Phys. 1999, 111 (21), 9797-9802.
14. Chen, J.; Reed, M. A.; Rawlett, A. M.; Tour, J. M. Large on-off ratios and negative differential resistance in a molecular electronic device. Science 1999, 286 (5444), 1550-1552.
15. Zhu, Z. H.; Daniel, T. A.; Maitani, M.; Cabarcos, O. M.; Allara, D. L.; Winograd, N. Controlling gold atom penetration through alkanethiolate self-assembled monolayers on Au {111} by adjusting terminal group intermolecular interactions. J. Am. Chem. Soc. 2006, 128 (42), 13710-13719.
16. Stoliar, P.; Kshirsagar, R.; Massi, M.; Annibale, P.; Albonetti, C.; de Leeuw, D. M.; Biscarini, F. Charge injection across self-assembly monolayers in organic field-effect transistors: Odd-even effects. J. Am. Chem. Soc. 2007, 129 (20), 6477-6484.
17. Asadi, K.; Gholamrezaie, F.; Smits, E. C. P.; Blom, P. W. M.; de Boer, B. Manipulation of charge carrier injection into organic field-effect transistors by self-assembled monolayers of alkanethiols. J. Mater. Chem. 2007, 17 (19), 1947-1953.
18. Jung, D. R.; Czanderna, A. W. Chemical and Physical Interactions at Met al. Self-Assembled Organic Monolayer Interfaces. Crit. Rev. Solid. State Mater. Sci. 1994, 19 (1), 1-54.
19. Wang, B.; Xiao, X. D.; Sheng, P. Growth and characterization of Au clusters on alkanethiol self-assembled monolayers. J. Vac. Sci. Technol. B 2000, 18 (5), 2351-2358.
20. Ohgi, T.; Sheng, H. Y.; Nejoh, H. Au particle deposition onto selfassembled monolayers of thiol and dithiol molecules. Appl. Surf. Sci. 1998, 132, 919-924.
21. Hooper, A.; Fisher, G. L.; Konstadinidis, K.; Jung, D.; Nguyen, H.; Opila, R.; Collins, R. W.; Winograd, N.; Allara, D. L. Chemical effects of methyl and methyl ester groups on the nucleation and growth of vapordeposited aluminum films. J. Am. Chem. Soc. 1999, 121 (35), 8052-8064.
22. Tighe, T. B.; Daniel, T. A.; Zhu, Z. H.; Uppili, S.; Winograd, N.; Allara, D. L. Evolution of the interface and met al. film morphology in the vapor deposition of Ti on hexadecanethiolate hydrocarbon monolayers on Au. J. Phys. Chem. B 2005, 109 (44), 21006-21014.
23. Bhatia, R.; Garrison, B. J. Phase transitions in a methyl-terminated monolayer self-assembled on Au{111}. Langmuir 1997, 13 (4), 765-769.
24. Bhatia, R.; Garrison, B. J. Structure of c (4 x 2) superlattice in alkanethiolate self-assembled monolayers. Langmuir 1997, 13 (15), 4038-4043.
25. Jiang, S. Y. Molecular simulation studies of self-assembled monolayers of alkanethiols on Au (111). Mol. Phys. 2002, 100 (14), 2261-2275.
26. Hietpas, G. D.; Sands, J. M.; Allara, D. L. Formation of a molecularly reconstructed surface layer during unidirectional rubbing of polyimide films. Macromolecules 1998, 31 (10), 3374-3378.
27. Alkis, S.; Jiang, P.; Wang, L. L.; Roitberg, A. E.; Cheng, H. P.; Krause, J. L. Molecular dynamics Simulations of alkanethiol monolayers with azobenzene molecules on the au (111) surface. J. Phys. Chem. C 2007, 111 (40), 14743-14752.
28. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. Dreiding-A Generic Force-Field for Molecular Simulations. J. Phys. Chem. 1990, 94 (26), 8897-8909.
29. Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. Structure and Binding of Alkanethiolates on Gold and Silver Surfaces-Implications for Self-Assembled Monolayers. J. Am. Chem. Soc. 1993, 115 (21), 9389-9401.
30. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. Uff, a Full Periodic-Table Force-Field for Molecular Mechanics and Molecular-Dynamics Simulations. J. Am. Chem. Soc. 1992, 114 (25), 10024-10035.
31. Sutton, A. P.; Chen, J. Long-Range Finnis Sinclair Potentials. Philos. Mag. Lett. 1990, 61 (3), 139-146.
32. Finnis, M. W.; Sinclair, J. E. A Simple Empirical N-Body Potential for Transition-Met al.s. Philos. Mag. A 1984, 50 (1), 45-55.
33. Berendsen, H. J. C; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. Molecular-Dynamics with Coupling to an External Bath. J. Chem. Phys. 1984, 81 (8), 3684-3690.
34. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140 (4A), 1133.
35. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54 (16), 11169-11186.
36. Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for met al.s and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6 (1), 15-50.
37. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 1994, 50 (24), 17953.
38. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces - Applications of the Generalized Gradient Approximation for Exchange and Correlation. Phys. Rev. B 1992, 46 (11), 6671-6687.
39. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13 (12), 5188-5192.
40. Methfessel, M.; Paxton, A. T. High-Precision Sampling for Brillouin-Zone Integration in Met al.s. Phys. Rev. B 1989, 40 (6), 3616-3621.
41. Gronbeck, H.; Curioni, A.; Andreoni, W. Thiols and Disulfides on the Au (111) Surface: The Headgroup-Gold Intereaction. J. Am. Chem. Soc. 2000, 122 (16), 3839-3842.