Role of polytetrahedral structures in the elongation and rupture of gold nanowires

ACS Nano

Volumn 5, Issue 12, 2011, Pages 10065-10073

  Iacovella, Christopher R ^a   French, William R ^a   Cook, Brandon G ^b   Kent, Paul R C ^c   Cummings, Peter T ^a,c  

^a VANDERBILT UNIVERSITY   (United States)

^b VANDERBILT UNIVERSITY   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

atomic scale contacts; conductance; density functional theory; electron transport; gold nanowire; icosahedra; molecular dynamics; polytetrahedra; reactive force fields; simulation

Indexed keywords

DENSITY FUNCTIONALS; ELECTRON TRANSPORT; GOLD NANOWIRE; ICOSAHEDRA; POLYTETRAHEDRA; REACTIVE FORCE FIELD; SIMULATION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRIC CONDUCTANCE; GOLD; NANOWIRES; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

GOLD; NANOMATERIAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; TEMPERATURE; TENSILE STRENGTH; ULTRASTRUCTURE; YOUNG MODULUS;

COMPUTER SIMULATION; ELASTIC MODULUS; GOLD; MODELS, CHEMICAL; MODELS, MOLECULAR; NANOSTRUCTURES; TEMPERATURE; TENSILE STRENGTH;

EID: 84555218594     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn203941r     Document Type: Article

References (64)

1. Muller, C.; van Ruitenbeek, J. M.; de Jongh, L. J. Conductance and Supercurrent Discontinuities in Atomic-Scale Metallic Constrictions of Variable Width Phys. Rev. Lett. 1992, 69, 140-143
2. Krans, J. M.; van Rutlenbeek, J. M.; Fisun, V. V.; Yanson, I. K.; de Jongh, L. J. The Signature of Conductance Quantization in Metallic Point Contacts Nature 1995, 375, 767-769
3. Ohnishi, H.; Kondo, Y.; Takayanagi, K. Quantized Conductance through Individual Rows of Suspended Gold Atoms Nature 1998, 395, 780-783 (Pubitemid 28485440)
4. Yanson, A. I.; Bollinger, G. R.; van den Brom, H. E.; Agrait, N.; van Ruitenbeek, J. M. Formation and Manipulation of a Metallic Wire of Single Gold Atoms Nature 1998, 395, 783-785 (Pubitemid 28485441)
5. Guo, S.; Hihath, J.; Tao, N. Breakdown of Atomic-Sized Metallic Contacts Measured on Nanosecond Scale Nano Lett. 2011, 11, 927-933
6. Marszalek, P.; Greenleaf, W.; Li, H. Atomic Force Microscopy Captures Quantized Plastic Deformation in Gold Nanowires Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 6282-6286 (Pubitemid 30412705)
7. Coura, P.; Legoas, S.; Moreira, A.; Sato, F. On the Structural and Stability Features of Linear Atomic Suspended Chains Formed from Gold Nanowires Stretching Nano Lett. 2004, 4, 1187-1191 (Pubitemid 39092156)
8. da Silva, E.; da Silva, A.; Fazzio, A. Breaking of Gold Nanowires Comput. Mater. Sci. 2004, 30, 73-76
9. Gall, K.; Diao, J.; Dunn, M. L. The Strength of Gold Nanowires Nano Lett. 2004, 4, 2431-2436 (Pubitemid 40002380)
10. Sato, F.; Moreira, A. S.; Coura, P. Z.; Dantas, S. O.; Legoas, S. B.; Ugarte, D.; Galvão, D. S. Computer Simulations of Gold Nanowire Formation: The Role of Outlayer Atoms Appl. Phys. A 2005, 81, 1527-1531 (Pubitemid 41521277)
11. Koh, S. J. A.; Lee, H. P. Molecular Dynamics Simulation of Size and Strain Rate Dependent Mechanical Response of FCC Metallic Nanowires Nanotechnology 2006, 17, 3451-3467 (Pubitemid 43996733)
12. Pu, Q.; Leng, Y.; Tsetseris, L.; Park, H. S.; Pantelides, S. T.; Cummings, P. T. Molecular Dynamics Simulations of Stretched Gold Nanowires: The Relative Utility of Different Semiempirical Potentials J. Chem. Phys. 2007, 126, 144707
13. Wang, D.; Zhao, J.; Hu, S.; Yin, X.; Liang, S.; Liu, Y.; Deng, S. Where, and How, Does a Nanowire Break? Nano Lett. 2007, 7, 1208-1212 (Pubitemid 46834399)
14. Pu, Q.; Leng, Y.; Cummings, P. T. Rate-Dependent Energy Release Mechanism of Gold Nanowires under Elongation J. Am. Chem. Soc. 2008, 130, 17907-17912
15. Tsutsui, M.; Shoji, K.; Taniguchi, M.; Kawai, T. Formation and Self-Breaking Mechanism of Stable Atom-Sized Junctions Nano Lett. 2008, 8, 345-349 (Pubitemid 351177826)
16. Lagos, M. J.; Sato, F.; Bettini, J.; Rodrigues, V.; Galvao, D. S.; Ugarte, D. Observation of the Smallest Metal Nanotube with a Square Cross-Section Nat. Nanotechnol. 2009, 4, 149-152
17. Tavazza, F.; Levine, L.; Chaka, A. Elongation and Breaking Mechanisms of Gold Nanowires under a Wide Range of Tensile Conditions J. Appl. Phys. 2009, 106, 043522
18. Barnett, R. N.; Landman, U. Cluster-Derived Structures and Conductance Fluctuations in Nanowires Nature 1997, 387, 788-791 (Pubitemid 27270899)
19. Rego, L. G. C.; Rocha, A. R.; Rodrigues, V.; Ugarte, D. Role of Structural Evolution in the Quantum Conductance Behavior of Gold Nanowires during Stretching Phys. Rev. B 2003, 67, 045412
20. Lopez-Acevedo, O.; Koudela, D.; Häkkinen, H. Conductance through Atomic Point Contacts between fcc(100) Electrodes of Gold Eur. Phys. J. B 2008, 66, 497-501
21. Tavazza, F.; Smith, D. T.; Levine, L. E.; Pratt, J. R.; Chaka, A. M. Electron Transport in Gold Nanowires: Stable 1-, 2- and 3-Dimensional Atomic Structures and Noninteger Conduction States Phys. Rev. Lett. 2011, 107, 126802
22. French, W. R.; Iacovella, C. R.; Cummings, P. T. The Influence of Molecular Adsorption on Elongating Gold Nanowires J. Phys. Chem. C 2011, 115, 18422-18433
23. Fioravante, F.; Nunes, R. W. Semiconducting Chains of Gold and Silver Appl. Phys. Lett. 2007, 91, 223115
24. Park, H. S.; Cai, W.; Espinosa, H. D.; Huang, H. Mechanics of Crystalline Nanowires MRS Bull. 2009, 34, 178-183
25. Ikeda, H.; Qi, Y.; Çagin, T.; Samwer, K.; Johnson, W. L.; Goddard, W. A. Strain Rate Induced Amorphization in Metallic Nanowires Phys. Rev. Lett. 1999, 82, 2900-2903 (Pubitemid 129305512)
26. Zhang, H.; Srolovitz, D. J.; Douglas, J. F.; Warren, J. A. Grain Boundaries Exhibit the Dynamics of Glass-Forming Liquids Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 7735-7740
27. Velázquez-Salazar, J. J.; Esparza, R.; Mejía-Rosales, S. J.; Estrada-Salas, R.; Ponce, A.; Deepak, F. L.; Castro-Guerrero, C.; José-Yacamán, M. Experimental Evidence of Icosahedral and Decahedral Packing in One-Dimensional Nanostructures ACS Nano 2011, 5, 6272-6278
28. Jiang, D.-e.; Nobusada, K.; Luo, W.; Whetten, R. L. Thiolated Gold Nanowires: Metallic versus Semiconducting ACS Nano 2009, 3, 2351-2357, PMID: 19603760.
29. Iacovella, C. R.; Keys, A. S.; Horsch, M. A.; Glotzer, S. C. Icosahedral Packing of Polymer-Tethered Nanospheres and Stabilization of the Gyroid Phase Phys. Rev. E 2007, 75, 040801
30. Keys, A. S.; Iacovella, C. R.; Glotzer, S. C. Characterizing Structure through Shape Matching and Applications to Self-Assembly Annu. Rev. Condens. Matter Phys. 2011, 2, 263-285
31. Keys, A. S.; Iacovella, C. R.; Glotzer, S. C. Characterizing Complex Particle Morphologies through Shape Matching: Descriptors, Applications, and Algorithms J. Comput. Phys. 2011, 230, 6438-6463
32. Häkkinen, H.; Barnett, R. N.; Scherbakov, A. G.; Landman, U. Nanowire Gold Chains: Formation Mechanisms and Conductance J. Phys. Chem. B 2000, 104, 9063-9066
33. Vélez, P.; Dassie, S. A.; Leiva, E. P. M. When Do Nanowires Break? A Model for the Theoretical Study of the Long-Term Stability of Monoatomic Nanowires Chem. Phys. Lett. 2008, 460, 261-265
34. Tavazza, F.; Levine, L. E.; Chaka, A. M. Structural Changes during the Formation of Gold Single-Atom Chains: Stability Criteria and Electronic Structure Phys. Rev. B 2010, 81, 1-12
35. Wu, H. Molecular Dynamics Study of the Mechanics of Metal Nanowires at Finite Temperature Eur. J. Mech. A 2006, 25, 370-377
36. Zhao, J.; Murakoshi, K.; Yin, X.; Kiguchi, M.; Y., G. Dynamic Characterization of the Postbreaking Behavior of a Nanowire J. Phys. Chem. C 2008, 112, 20088-20094
37. Xiao, L.; Wang, L. From Planar to Three-Dimensional Structural Transition in Gold Clusters and the Spin-Orbit Coupling Effect Chem. Phys. Lett. 2004, 392, 452-455
38. Keith, J. A.; Fantauzzi, D.; Jacob, T.; van Duin, A. C. T. Reactive Forcefield for Simulating Gold Surfaces and Nanoparticles Phys. Rev. B 2010, 81, 235404
39. Cleri, F.; Rosato, V. Tight-Binding Potentials for Transition Metals and Alloys Phys. Rev. B 1993, 48, 22-33
40. Gall, K.; Diao, J.; Dunn, M. L.; Haftel, M.; Bernstein, N.; Mehl, M. J. Tetragonal Phase Transformation in Gold Nanowires J. Eng. Mater. Technol. 2005, 127, 417-422 (Pubitemid 41596106)
41. Järvi, T. T.; Kuronen, A.; Hakala, M.; Nordlund, K.; van Duin, A. C.; Goddard, W. A.; Jacob, T. Development of a ReaxFF Description for Gold Eur. Phys. J. B 2008, 66, 75-79
42. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
43. Plimpton, S. J. Fast Parallel Algorithms for Short-Range Molecular Dynamic J. Comput. Phys. 1995, 117, 1-19
44. Frank, F.; Kasper, J. Complex Alloy Structures Regarded as Sphere Packings. I. Definitions and Basic Principles Acta Crystallogr. 1958, 11, 184-190
45. Iacovella, C. R.; Horsch, M. A.; Glotzer, S. C. Local Ordering of Polymer-Tethered Nanospheres and Nanorods and the Stabilization of the Double Gyroid Phase J. Chem. Phys. 2008, 129, 044902
46. Steinhardt, P. J.; Nelson, D. R.; Ronchetti, M. Bond-Orientational Order in Liquids and Glasses Phys. Rev. B 1983, 28, 784-805
47. Smithells, C. J., Ed. Metal Reference Book, 5 th ed.; Butterworths: London, 1976.
48. Wang, B.; Yin, S.; Wang, G.; Buldum, A.; Zhao, J. Novel Structures and Properties of Gold Nanowires Phys. Rev. Lett. 2001, 86, 2046-2049 (Pubitemid 32254757)
49. Driscoll, J. A.; Varga, K. Convergence in Quantum Transport Calculations: Localized Atomic Orbitals versus Nonlocalized Basis Sets Phys. Rev. B 2010, 81, 115412
50. Costa-Krämer, J. L. Conductance Quantization at Room Temperature in Magnetic and Nonmagnetic Metallic Nanowires Phys. Rev. B 1997, 55, R4875-R4878
51. Li, X.-B.; Wang, H.-Y.; Yang, X.-D.; Zhu, Z.-H.; Tang, Y.-J. Size Dependence of the Structures and Energetic and Electronic Properties of Gold Clusters J. Chem. Phys. 2007, 126, 084505
52. 13 Clusters: Importance of the Prism Motif Phys. Rev. B 2008, 77, 165411
53. Pundlik, S. S.; Kalyanaraman, K.; Waghmare, U. V. First-Principles Investigation of the Atomic and Electronic Structure and Magnetic Moments in Gold Nanoclusters J. Phys. Chem. C 2011, 115, 3809-3820
54. Menard, L. D.; Xu, H.; Gao, S.-P.; Twesten, R. D.; Harper, A. S.; Song, Y.; Wang, G.; Douglas, A. D.; Yang, J. C.; Frenkel, A. I. et al. Metal Core Bonding Motifs of Monodisperse Icosahedral Au13 and Larger Au Monolayer-Protected Clusters As Revealed by X-ray Absorption Spectroscopy and Transmission Electron Microscopy J. Phys. Chem. B 2006, 110, 14564-14573 (Pubitemid 44325029)
55. Walter, M.; Akola, J.; Lopez-Acevedo, O. A Unified View of Ligand-Protected Gold Clusters as Superatom Complexes Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 9157-9162
56. Pei, Y.; Gao, Y.; Zeng, X. C. Structural Prediction of Thiolate-Protected Au38: A Face-Fused Bi-icosahedral Au Core J. Am. Chem. Soc. 2008, 130, 7830-7832 (Pubitemid 351875051)
57. 2+ (n = 2-18): A Stepping Stone to Cluster-Assembled Materials J. Phys. Chem. C 2007, 111, 7845-7847
58. Agrait, N.; Rubio, G.; Vieira, S. Plastic Deformation of Nanometer-Scale Gold Connective Necks Phys. Rev. Lett. 1995, 74, 3995-3998
59. Zheng, C.; Hoffmann, R.; Nelson, D. R. A Helical Face-Sharing Tetrahedron Chain from Irrational Twist, Stella Quadrangula, and Related Matters J. Am. Chem. Soc. 1990, 112, 3784-3791
60. Lidin, S.; Andersson, S. Regular Polyhedra Helices Z. Anorg. Allg. Chem. 1996, 622, 164-166
61. Vetter, J.; Glassbrook, R.; Dongarra, J.; Schwan, K.; Loftis, B.; McNally, S.; Meredith, J.; Rogers, J.; Roth, P.; Spafford, K. et al. Keeneland: Bringing Heterogeneous GPU Computing to the Computational Science Community IEEE Comput. Sci. Eng. 2011, 13, 90-95
62. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
63. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
64. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758