Reactive forcefield for simulating gold surfaces and nanoparticles

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 23, 2010, Pages

  Keith, John A ^a   Fantauzzi, Donato ^a   Jacob, Timo ^a   Van Duin, Adri C T ^b  

^a UNIVERSITY OF ULM   (Germany)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956324714     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.235404     Document Type: Article

References (65)

1. For more information see http://www.gold.org
2. S. Lim and C. Zhong, Acc. Chem. Res. 42, 798 (2009). 10.1021/ar8002688
3. D. Zacher, O. Shekhah, C. Wöll, and R. A. Fischer, Chem. Soc. Rev. 38, 1418 (2009). 10.1039/b805038b
4. G. Zotti, B. Vercelli, and A. Berlin, Acc. Chem. Res. 41, 1098 (2008). 10.1021/ar8000102
5. J. Love, L. Estroff, J. Kriebel, R. Nuzzo, and G. Whitesides, Chem. Rev. (Washington, D.C.) 105, 1103 (2005). 10.1021/cr0300789
6. M. Pollard, M. ter Wiel, R. van Delden, J. Vicario, N. Koumura, C. van den Brom, A. Meetsma, and B. Feringa, Chem.-Eur. J. 14, 11610 (2008). 10.1002/chem.200800814
7. H. Nishihara, K. Kanaizuka, Y. Nishimori, and Y. Yamanoi, Coord. Chem. Rev. 251, 2674 (2007). 10.1016/j.ccr.2007.04.002
8. M. Cortie and A. McDonagh, in Gold Chemistry, edited by, F. Mohr, (Wiley-VCH Verlag GmbH & Co, Weinheim, Germany, 2009), pp. 321-356. 10.1002/9783527626724.ch7
9. D. Graham, K. Faulds, D. Thompson, F. McKenzie, R. Stokes, C. Dalton, R. Stevenson, J. Alexander, P. Garside, and E. McFarlane, Biochem. Soc. Trans. 37, 697 (2009). 10.1042/BST0370697
10. R. Sardar, A. M. Funston, P. Mulvaney, and R. W. Murray, Langmuir 25, 13840 (2009). 10.1021/la9019475
11. D. Vanmaekelbergh, Nat. Nanotechnol. 4, 475 (2009). 10.1038/nnano.2009. 216
12. P. Pyykkö, Chem. Soc. Rev. 37, 1967 (2008). 10.1039/b708613j
13. H. Häkkinen, Chem. Soc. Rev. 37, 1847 (2008). 10.1039/b717686b
14. S. Venkatachalam, P. Kaghazchi, L. A. Kibler, D. M. Kolb, and T. Jacob, Chem. Phys. Lett. 455, 47 (2008). 10.1016/j.cplett.2008.02.058
15. M. S. Daw and M. I. Baskes, Phys. Rev. Lett. 50, 1285 (1983). 10.1103/PhysRevLett.50.1285
16. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984). 10.1103/PhysRevB.29.6443
17. J. Cai and Y. Y. Ye, Phys. Rev. B 54, 8398 (1996). 10.1103/PhysRevB.54. 8398
18. H. Chamati and N. Papanicolaou, J. Phys.: Condens. Matter 16, 8399 (2004). 10.1088/0953-8984/16/46/025
19. F. Cleri and V. Rosato, Phys. Rev. B 48, 22 (1993). 10.1103/PhysRevB.48. 22
20. F. Ercolessi, M. Parrinello, and E. Tosatti, Philos. Mag. A 58, 213 (1988). 10.1080/01418618808205184
21. S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 7983 (1986). 10.1103/PhysRevB.33.7983
22. S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 37, 10378 (1988). 10.1103/PhysRevB.37.10378
23. M. I. Baskes, Phys. Rev. B 46, 2727 (1992). 10.1103/PhysRevB.46.2727
24. G. Grochola, S. P. Russo, and I. K. Snook, J. Chem. Phys. 123, 204719 (2005). 10.1063/1.2124667
25. G. C. Kallinteris, N. I. Papanicolaou, G. A. Evangelakis, and D. A. Papaconstantopoulos, Phys. Rev. B 55, 2150 (1997). 10.1103/PhysRevB.55.2150
26. T. J. Raeker and A. E. Depristo, Int. Rev. Phys. Chem. 10, 1 (1991). 10.1080/01442359109353253
27. S. B. Sinnott, M. S. Stave, T. J. Raeker, and A. E. DePristo, Phys. Rev. B 44, 8927 (1991). 10.1103/PhysRevB.44.8927
28. M. S. Stave, D. E. Sanders, T. J. Raeker, and A. E. DePristo, J. Chem. Phys. 93, 4413 (1990). 10.1063/1.458724
29. A. Voter, Los Alamos Unclassified Technical Report No. LA-UR-93-3901, 1993 (unpublished).
30. X. D. Dai, Y. Kong, and J. H. Li, Phys. Rev. B 75, 104101 (2007). 10.1103/PhysRevB.75.104101
31. S. Olivier, R. Conte, and A. Fortunelli, Phys. Rev. B 77, 054104 (2008). 10.1103/PhysRevB.77.054104
32. N. Wilson and R. Johnston, Eur. Phys. J. D 12, 161 (2000). 10.1007/s100530070053
33. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III, and T. Jacob, Eur. Phys. J. B 66, 75 (2008). 10.1140/epjb/e2008-00378-3
34. M. I. Baskes, Phys. Rev. Lett. 83, 2592 (1999). 10.1103/PhysRevLett.83. 2592
35. B.-J. Lee, J.-H. Shim, and M. I. Baskes, Phys. Rev. B 68, 144112 (2003). 10.1103/PhysRevB.68.144112
36. C. L. Kuo and P. Clancy, Modell. Simul. Mater. Sci. Eng. 13, 1309 (2005). 10.1088/0965-0393/13/8/008
37. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, J. Phys. Chem. A 105, 9396 (2001). 10.1021/jp004368u
38. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
39. A. van Duin, in Computational Methods in Catalysis and Materials Science, edited by, R. van Santen, and, P. Sautet, (Wiley-VCH Verlag GmbH & Co., Weinheim, Germany, 2009), pp. 167-181. 10.1002/9783527625482.ch9
40. K. D. Nielson, A. C. T. van Duin, J. Oxgaard, W. Deng, and W. A. Goddard, J. Phys. Chem. A 109, 493 (2005). 10.1021/jp046244d
41. J. Tersoff, Phys. Rev. B 39, 5566 (1989). 10.1103/PhysRevB.39.5566
42. D. W. Brenner, Phys. Rev. B 42, 9458 (1990). 10.1103/PhysRevB.42.9458
43. C. J. Casewit, K. S. Colwell, and A. K. Rappe, J. Am. Chem. Soc. 114, 10046 (1992). 10.1021/ja00051a042
44. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992). 10.1021/ja00051a040
45. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983). 10.1002/jcc.540040211
46. W. Damm, A. Frontera, J. Tirado-Rives, and W. L. Jorgensen, J. Comput. Chem. 18, 1955 (1997). 10.1002/(SICI)1096-987X(199712)18:16<1955::AID- JCC1>3.0.CO;2-L
47. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995). 10.1021/ja00124a002
48. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 118, 2309 (1996). 10.1021/ja955032e
49. K. Pötting, W. Schmickler, and T. Jacob, in High Performance Computing in Science and Engineering '06, edited by, W. Nagel,,, W. Jäger,, and, M. Resch, (Springer-Verlag GmBH, Heidelberg, Germany, 2007), pp. 171-185. 10.1007/978-3-540-36183-1-13
50. C. Verdozzi, P. A. Schultz, R. Wu, A. H. Edwards, and N. Kioussis, Phys. Rev. B 66, 125408 (2002). 10.1103/PhysRevB.66.125408
51. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
52. LAMMPS website: http://lammps.sandia.gov
53. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, Reinhart and Winston, New York, 1976).
54. C. J. Smith, Metal Reference Book (Butterworths, London, 1976), p. 186.
55. G. Simmons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook, 2nd ed. (MIT Press, Cambridge, MA, 1971).
56. H. L. Skriver and N. M. Rosengaard, Phys. Rev. B 46, 7157 (1992). 10.1103/PhysRevB.46.7157
57. L. Vitos, A. V. Ruban, H. L. Skriver, and J. Kollár, Surf. Sci. 411, 186 (1998). 10.1016/S0039-6028(98)00363-X
58. I. Galanakis, N. Papanikolaou, and P. H. Dederichs, Surf. Sci. 511, 1 (2002). 10.1016/S0039-6028(02)01547-9
59. W. Tyson and W. A. Miller, Surf. Sci. 62, 267 (1977). 10.1016/0039-6028(77)90442-3
60. K. Pötting, W. Schmickler, and T. Jacob, ChemPhysChem 11, 1395 (2010). 10.1002/cphc.200900807
61. M. P. Johansson, A. Lechtken, D. Schooss, M. M. Kappes, and F. Furche, Phys. Rev. A 77, 053202 (2008). 10.1103/PhysRevA.77.053202
62. A. Lechtken, D. Schooss, J. Stairs, M. Blom, F. Furche, N. Morgner, and O. Kostko, B. von Issendorff, and M. Kappes, Angew. Chem., Int. Ed. 46, 2944 (2007). 10.1002/anie.200604760
63. B. Assadollahzadeh and P. Schwerdtfeger, J. Chem. Phys. 131, 064306 (2009). 10.1063/1.3204488
64. P. Schwerdtfeger, Angew. Chem., Int. Ed. 42, 1892 (2003). 10.1002/anie.200201610
65. H. Häkkinen and U. Landman, Phys. Rev. B 62, R2287 (2000). 10.1103/PhysRevB.62.R2287