Molecular simulation studies on the elongation of gold nanowires in benzenedithiol

Journal of Physical Chemistry C

Volumn 114, Issue 23, 2010, Pages 10365-10372

  Pu, Qing ^a   Leng, Yongsheng ^b   Zhao, Xiongce ^c,d   Cummings, Peter T ^d  

^a VANDERBILT UNIVERSITY   (United States)

^b George Washington University   (United States)

^c NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APRIORI; ATOMIC STEP; AU NANOWIRES; AU(111) SURFACES; BONDING GEOMETRY; BONDING SITES; CHEMICAL BONDINGS; CONDUCTANCE MEASUREMENT; CURRENT VOLTAGE; CURVED SURFACES; ELONGATION PROCESS; GOLD NANOWIRE; GRAND CANONICAL MONTE CARLO; IN-VACUUM; MD SIMULATION; METAL-MOLECULE BONDING; METAL-MOLECULE INTERFACE; METAL-MOLECULE-METAL JUNCTIONS; METAL-ORGANIC COMPLEXES; MOLECULAR SIMULATIONS; QUANTUM MECHANICAL; REVERSIBLE REFERENCE SYSTEM PROPAGATOR ALGORITHM; SIMULATION BOXES; SIMULATION EFFICIENCY; SIMULATION RESULT;

CHEMICAL BONDS; DYNAMICS; ELECTRIC FIELD EFFECTS; ELONGATION; METALS; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULAR STRUCTURE; MONOLAYERS; NANOWIRES; QUANTUM THEORY;

MOLECULES;

EID: 77953494299     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp101689u     Document Type: Article

References (39)

1. Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384-1389
2. Cui, X. D.; Primak, A.; Zarate, X.; Tomfohr, J.; Sankey, O. F.; Moore, A. L.; Moore, T. A.; Gust, D.; Harris, G.; Lindsay, S. M. Science 2001, 294, 571-574
3. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science (Washington, D.C.) 1997, 278, 252-254
4. Xu, B. Q.; Tao, N. J. J. Science 2003, 301, 1221-1223
5. Tsutsui, M.; Shoji, K.; Morimoto, K.; Taniguchi, M.; Kawai, T. Appl. Phys. Lett. 2008, 92, 223110
6. Xiao, X. Y.; Xu, B. Q.; Tao, N. J. Nano Lett. 2004, 4, 267-271
7. Di Ventra, M.; Pantelides, S. T.; Lang, N. D. Phys. Rev. Lett. 2000, 84, 979-982
8. Kornilovitch, P. E.; Bratkovsky, A. M. Phys. Rev. B 2001, 64, 195413
9. Krstic, P. S.; Dean, D. J.; Zhang, X. G.; Keffer, D.; Leng, Y. S.; Cummings, P. T.; Wells, J. C. Comput. Mater. Sci. 2003, 28, 321-341
10. Seminario, J. M.; Zacarias, A. G.; Tour, J. M. J. Phys. Chem. A 1999, 103, 7883-7887
11. Stokbro, K.; Taylor, J.; Brandbyge, M.; Mozos, J. L.; Ordejon, P. Comput. Mater. Sci. 2003, 27, 151-160
12. Kondo, H.; Nara, J.; Kin, H.; Ohno, T. Jpn. J. Appl. Phys. 2008, 47, 4792-4798
13. Nara, J.; Geng, W. T.; Kino, H.; Kobayashi, N.; Ohno, T. J. Chem. Phys. 2004, 121, 6485-6492
14. Pontes, R. B.; Novaes, F. D.; Fazzio, A.; da Silva, A. J. R. J. Am. Chem. Soc. 2006, 128, 8996-8997
15. Tsutsui, M.; Teramae, Y.; Kurokawa, S.; Sakai, A. Appl. Phys. Lett. 2006, 89, 163111
16. Li, X. L.; He, J.; Hihath, J.; Xu, B. Q.; Lindsay, S. M.; Tao, N. J. J. Am. Chem. Soc. 2006, 128, 2135-2141
17. Tuckerman, M.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1992, 97, 1990-2001
18. Leng, Y. S.; Keffer, D. J.; Cummings, P. T. J. Phys. Chem. B 2003, 107, 11940-11950
19. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035
20. Zhao, X. C.; Leng, Y. S.; Cummings, P. T. Langmuir 2006, 22, 4116-4124
21. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252-254
22. Leng, Y. S.; Krstic, P. S.; Wells, J. C.; Cummings, P. T.; Dean, D. J. J. Chem. Phys. 2005, 122, 244721
23. Leng, Y. S.; Dyer, P. J.; Krstic, P. S.; Harrison, R. J.; Cummings, P. T. Mol. Phys. 2007, 105, 293-300
24. Cleri, F.; Rosato, V. Phys. Rev. B 1993, 48, 22-33
25. Pu, Q.; Leng, Y. S.; Tsetseris, L.; Park, H. S.; Pantelides, S. T.; Cummings, P. T. J. Chem. Phys. 2007, 126, 144707
26. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
27. Nose, S. J. Chem. Phys. 1984, 81, 511-519
28. Pu, Q.; Leng, Y. S.; Zhao, X. C.; Cummings, P. T. Nanotechnology 2007, 18
29. Nuzzo, R. G.; Allara, D. L. J. Am. Chem. Soc. 1983, 105, 4481-4483
30. Ulman, A. An Introduction to Ultra-thin Organic Films: From Langmuir-Blodgett to Self-Assembly; Academic Press: San Diego, CA, 1991.
31. Hautman, J.; Klein, M. L. J. Chem. Phys. 1989, 91, 4994-5001
32. Haiss, W.; Wang, C. S.; Grace, I.; Batsanov, A. S.; Schiffrin, D. J.; Higgins, S. J.; Bryce, M. R.; Lambert, C. J.; Nichols, R. J. Nat. Mater. 2006, 5, 995-1002
33. Nara, J.; Higai, S.; Morikawa, Y.; Ohno, T. J. Chem. Phys. 2004, 120, 6705-6711
34. Letardi, S.; Cleri, F. J. Chem. Phys. 2004, 120, 10062-10068
35. Kruger, D.; Fuchs, H.; Rousseau, R.; Marx, D.; Parrinello, M. J. Chem. Phys. 2001, 115, 4776-4786
36. Pu, Q.; Leng, Y. S.; Cummings, P. T. J. Am. Chem. Soc. 2008, 130, 17907-17912
37. Kruger, D.; Fuchs, H.; Rousseau, R.; Marx, D.; Parrinello, M. Phys. Rev. Lett. 2002, 89, 186402
38. Paulsson, M.; Krag, C.; Frederiksen, T.; Brandbyge, M. Nano Lett. 2009, 9, 117-121
39. Huang, Z. F.; Chen, F.; Bennett, P. A.; Tao, N. J. J. Am. Chem. Soc. 2007, 129, 13225-13231