Atomistic simulations of the surface coverage of large gold nanocrystals

Journal of Physical Chemistry C

Volumn 117, Issue 34, 2013, Pages 17791-17800

  Djebaili, Takieddine ^a   Richardi, Johannes ^a   Abel, Stéphane ^b   Marchi, Massimo ^b  

^a Centre National de la Recherche Scientifique Université Pierre et Marie Curie Paris 6 Sorbonne Universités   (France)

^b INSTITUTE FOR INTEGRATIVE BIOLOGY OF THE CELL I2BC   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; AU(111) SURFACES; GOLD NANOCRYSTALS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ORGANIZATION; NANOCRYSTAL FACETS; NANOCRYSTAL SIZES; SURFACE COVERAGES;

GOLD; MOLECULAR DYNAMICS; SELF ASSEMBLED MONOLAYERS;

NANOCRYSTALS;

EID: 84883330086     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403442s     Document Type: Article

References (51)

1. Daniel, M.-C.; Astruc, D. Gold Nanoparticles: Assembly, Supramolecular Chemistry, Quantum-Size-Related Properties, and Applications Toward Biology, Catalysis, and Nanotechnology Chem. Rev. 2004, 104, 293-346
2. Sardar, R.; Funston, A. M.; Mulvaney, P.; Murray, R. W. Gold Nanoparticles: Past, Present, and Future Langmuir 2009, 25, 13840-13851
3. Lim, Z.-Z. J.; Li, J.-E. J.; Ng, C.-T.; Yung, L.-Y. L.; Bay, B.-H. Gold Nanoparticles in Cancer Therapy Acta Pharmacol. Sin. 2011, 32, 983-990
4. Maeda, K.; Okabayashi, N.; Kano, S.; Takeshita, S.; Tanaka, D.; Sakamoto, M.; Teranishi, T.; Majima, Y. Logic Operations of Chemically Assembled Single-Electron Transistor ACS Nano 2012, 6, 2798-2803
5. Ulman, A. Formation and Structure of Self-Assembled Monolayers Chem. Rev. 1996, 96, 1533-1554
6. Schreiber, F. Structure and Growth of Self-assembling Monolayers Prog. Surf. Sci. 2000, 65, 151-257
7. Luque, N. B.; Santos, E.; Andres, J.; Tielens, F. Effect of Coverage and Defects on the Adsorption of Propanethiol on Au(111) Surface: A Theoretical Study Langmuir 2011, 27, 14514-14521
8. Tielens, F.; Costa, D.; Humblot, V.; Pradier, C.-M. Characterization of ω-Functionalized Undecanethiol Mixed Self-Assembled Monolayers on Au(111): A Combined Polarization Modulation Infrared Reflection-Absorption Spectroscopy/X-ray Photoelectron Spectroscopy/Periodic Density Functional Theory Study J. Phys. Chem. C 2008, 112, 182-190
9. Longo, G. S.; Bhattacharya, S. K.; Scandolo, S. 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 J. Phys. Chem. C 2012, 116, 14883-14891
10. Love, J. C.; Estroff, L. A.; Kriebel, J. K.; Nuzzo, R. G.; Whitesides, G. M. Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology Chem. Rev. 2005, 105, 1103-1170
11. Tielens, F.; Santos, E. AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study J. Phys. Chem. C 2010, 114, 9444-9452
12. Maksymovych, P.; Sorescu, D. C.; Yates, J. T. Methanethiolate Adsorption Site on Au(111): A Combined STM/DFT Study at the Single-Molecule Level J. Phys. Chem. B 2006, 110, 21161-21167
13. Woodruff, D. P. The Interface Structure of N-alkylthiolate Self-assembled Monolayers on Coinage Metal Surfaces Phys. Chem. Chem. Phys. 2008, 10, 7211-7221
14. Roper, M. G.; Skegg, M. P.; Fisher, C. J.; Lee, J. J.; Dhanak, V. R.; Woodruff, D. P.; Jones, R. G. Atop Adsorption Site of Sulphur Head Groups in Gold-thiolate Self-assembled Monolayers Chem. Phys. Lett. 2004, 389, 87-91
15. Cossaro, A.; Mazzarello, R.; Rousseau, R.; Casalis, L.; Verdini, A.; Kohlmeyer, A.; Floreano, L.; Scandolo, S.; Morgante, A.; Klein, M. L. X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111) Science 2008, 321, 943-946
16. 3-S Monolayer on Au(111) Solved by the Interplay Between Molecular Dynamics Calculations and Diffraction Measurements Phys. Rev. Lett. 2007, 98, 016102
17. Maksymovych, P.; Sorescu, D. C.; Yates, J. T. Gold-Adatom-Mediated Bonding in Self-Assembled Short-Chain Alkanethiolate Species on the Au(111) Surface Phys. Rev. Lett. 2006, 97, 146103
18. Kondoh, H.; Iwasaki, M.; Shimada, T.; Amemiya, K.; Yokoyama, T.; Ohta, T.; Shimomura, M.; Kono, S. Adsorption of Thiolates to Singly Coordinated Sites on Au(111) Evidenced by Photoelectron Diffraction Phys. Rev. Lett. 2003, 90, 066102
19. Torres, E.; Blumenau, A. T.; Biedermann, P. U. Mechanism for Phase Transitions and Vacancy Island Formation in alkylthiol/Au(111) Self-assembled Monolayers Based on Adatom and Vacancy-induced Reconstructions Phys. Rev. B 2009, 79, 075440
20. Wano, H.; Uosaki, K. In Situ Dynamic Monitoring of Electrochemical Oxidative Adsorption and Reductive Desorption Processes of a Self-Assembled Monolayer of Hexanethiol on a Au(111) Surface in KOH Ethanol Solution by Scanning Tunneling Microscopy Langmuir 2005, 21, 4024-4033
21. Terrill, R. H.; Postlethwaite, T. A.; Chen, C.; Poon, C.-D.; Terzis, A.; Chen, A.; Hutchison, J. E.; Clark, M. R.; Wignall, G. Monolayers in Three Dimensions: NMR, SAXS, Thermal, and Electron Hopping Studies of Alkanethiol Stabilized Gold Clusters J. Am. Chem. Soc. 1995, 117, 12537-12548
22. Badia, A.; Singh, S.; Demers, L.; Cuccia, L.; Brown, G. R.; Lennox, R. B. Self-Assembled Monolayers on Gold Nanoparticles Chem.-Eur. J. 1996, 2, 359-363
23. Badia, A.; Cuccia, L.; Demers, L.; Morin, F.; Lennox, R. B. Structure and Dynamics in Alkanethiolate Monolayers Self-Assembled on Gold Nanoparticles: A DSC, FT-IR, and Deuterium NMR Study J. Am. Chem. Soc. 1997, 119, 2682-2692
24. Hostetler, M. J.; Stokes, J. J.; Murray, R. W. Infrared Spectroscopy of Three-Dimensional Self-Assembled Monolayers: N-Alkanethiolate Monolayers on Gold Cluster Compounds Langmuir 1996, 12, 3604-3612
25. Hostetler, M. J.; Wingate, J. E.; Zhong, C.-J.; Harris, J. E.; Vachet, R. W.; Clark, M. R.; Londono, J. D.; Green, S. J.; Stokes, J. J.; Wignall, G. D. Alkanethiolate Gold Cluster Molecules with Core Diameters from 1.5 to 5.2 Nm: Core and Monolayer Properties as a Function of Core Size Langmuir 1998, 14, 17-30
26. Pradeep, T.; Sandhyarani, N. Structure and Dynamics of Monolayers on Planar and Cluster Surfaces Pure Appl. Chem. 2002, 74, 1593-1607
27. Jadzinsky, P. D.; Calero, G.; Ackerson, C. J.; Bushnell, D. A.; Kornberg, R. D. Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 Å Resolution Science 2007, 318, 430-433
28. Luedtke, W. D.; Landman, U. Structure, Dynamics, and Thermodynamics of Passivated Gold Nanocrystallites and Their Assemblies J. Phys. Chem. 1996, 100, 13323-13329
29. Luedtke, W. D.; Landman, U. Structure and Thermodynamics of Self-assembled Monolayers on Gold Nanocrystallites J. Phys. Chem. B 1998, 102, 6566-6572
30. Pool, R.; Schapotschnikow, P.; Vlugt, T. J. H. Solvent Effects in the Adsorption of Alkyl Thiols on Gold Structures: A Molecular Simulation Study J. Phys. Chem. C 2007, 111, 10201-10212
31. Rapino, S.; Zerbetto, F. Dynamics of Thiolate Chains on a Gold Nanoparticle Small 2007, 3, 386-388
32. Ghorai, P. K.; Glotzer, S. C. Molecular Dynamics Simulation Study of Self-Assembled Monolayers of Alkanethiol Surfactants on Spherical Gold Nanoparticles J. Phys. Chem. C 2007, 111, 15857-15862
33. Lane, J. M. D.; Grest, G. S. Spontaneous Asymmetry of Coated Spherical Nanoparticles in Solution and at Liquid-Vapor Interfaces Phys. Rev. Lett. 2010, 104, 235501
34. Jimenez, A.; Sarsa, A.; Blazquez, M.; Pineda, T. A Molecular Dynamics Study of the Surfactant Surface Density of Alkanethiol Self-Assembled Monolayers on Gold Nanoparticles as a Function of the Radius J. Phys. Chem. C 2010, 114, 21309-21314
35. Olmos-Asar, J. A.; Rapallo, A.; Mariscal, M. M. Development of a Semiempirical Potential for Simulations of Thiol-gold Interfaces. Application to Thiol-protected Gold Nanoparticles Phys. Chem. Chem. Phys. 2011, 13, 6500-6506
36. Tambasco, M.; Kumar, S. K.; Szleifer, I. Quantitatively Modeling the Equilibrium Properties of Thiol-Decorated Gold Nanoparticles Langmuir 2008, 24, 8448-8451
37. Hinterwirth, H.; Kappel, S.; Waitz, T.; Prohaska, T.; Lindner, W.; Lämmerhofer, M. Quantifying Thiol Ligand Density of Self-Assembled Monolayers on Gold Nanoparticles by Inductively Coupled Plasma-Mass Spectrometry ACS Nano 2013, 7, 1129-1136
38. Elzey, S.; Tsai, D.-H.; Rabb, S. A.; Yu, L. L.; Winchester, M. R.; Hackley, V. A. Quantification of Ligand Packing Density on Gold Nanoparticles Using ICP-OES Anal. Bioanal. Chem. 2012, 403, 145-149
39. Ivanov, M. R.; Haes, A. J. Anionic Functionalized Gold Nanoparticle Continuous Full Filling Separations: Importance of Sample Concentration Anal. Chem. 2012, 84, 1320-1326
40. Techane, S. D.; Gamble, L. J.; Castner, D. G. Multitechnique Characterization of Self-Assembled Carboxylic Acid-Terminated Alkanethiol Monolayers on Nanoparticle and Flat Gold Surfaces J. Phys. Chem. C 2011, 115, 9432-9441
41. Lanterna, A. E.; Coronado, E. A.; Granados, A. M. When Nanoparticle Size and Molecular Geometry Matter: Analyzing the Degree of Surface Functionalization of Gold Nanoparticles with Sulfur Heterocyclic Compounds J. Phys. Chem. C 2012, 116, 6520-6529
42. Xia, X.; Yang, M.; Wang, Y.; Zheng, Y.; Li, Q.; Chen, J.; Xia, Y. Quantifying the Coverage Density of Poly(ethylene Glycol) Chains on the Surface of Gold Nanostructures ACS Nano 2012, 6, 512-522
43. Lavrich, D. J.; Wetterer, S. M.; Bernasek, S. L.; Scoles, G. Physisorption and Chemisorption of Alkanethiols and Alkyl Sulfides on Au(111) J. Phys. Chem. B 1998, 102, 3456-3465
44. Dubbeldam, D.; Calero, S.; Vlugt, T. J. H.; Krishna, R.; Maesen, T. L. M.; Smit, B. United Atom Force Field for Alkanes in Nanoporous Materials J. Phys. Chem. B 2004, 108, 12301-12313
45. Marks, L. D. Experimental Studies of Small Particle Structures Rep. Prog. Phys. 1994, 57, 603
46. Ascencio, J. A.; Gutiérrez-Wing, C.; Espinosa, M. E.; Marín, M.; Tehuacanero, S.; Zorrilla, C.; José-Yacamán, M. Structure Determination of Small Particles by HREM Imaging: Theory and Experiment Surf. Sci. 1998, 396, 349-368
47. Wang, Y.; Teitel, S.; Dellago, C. Melting and Equilibrium Shape of Icosahedral Gold Nanoparticles Chem. Phys. Lett. 2004, 394, 257-261
48. Häkkinen, H. The Gold-sulfur Interface at the Nanoscale Nat. Chem. 2012, 4, 443-455
49. Hautman, J.; Klein, M. Simulation of a Monolayer of Alkyl Thiol Chains J. Chem. Phys. 1989, 91, 4994-5001
50. Lal, M.; Plummer, M.; Richmond, N. J.; Smith, W. Solvation of Metal Nanoparticles in a Subcritical-Supercritical Fluid: A Computer Simulation Study J. Phys. Chem. B 2004, 108, 6052-6061
51. Hess, B.; Kutzner, C.; Spoel, D.; van der Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447