The stability of small helical gold nanorods: A relativistic density functional study

Journal of Computational Chemistry

Volumn 33, Issue 3, 2012, Pages 311-318

  Liu, Xiao Jing ^a   Hamilton, Ian ^a   Krawczyk, Robert P ^b,c   Schwerdtfeger, Peter ^b,c  

^a WILFRID LAURIER UNIVERSITY   (Canada)

^b MASSEY UNIVERSITY   (New Zealand)

^c PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

DFT calculations; gold nanostructures; reactivity toward electrophiles and nucleophiles

Indexed keywords

A-DENSITY; ATOMIC CHARGE; DENSITY-FUNCTIONAL STUDY; DFT CALCULATION; DISSOCIATION ENERGIES; ELECTRONIC POLARIZATION; ELECTROPHILES; FRONTIER ORBITALS; GOLD ATOMS; GOLD NANOROD; GOLD NANOSTRUCTURES; HOMO-LUMO GAPS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; SELECTIVE REACTIVITY; STABLE STRUCTURES;

ATOMS; BINDING ENERGY; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; NANORODS; NUCLEOPHILES; PLASMONS;

GOLD;

EID: 83855162166     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21980     Document Type: Article

References (112)

1. F. Weigend, R. Ahlrichs, Phil Trans R Soc A 2010, 368, 1245.
2. M. Moskovits, Ed. Metal Clusters; Wiley: Chichester, 1988.
3. T. Ishida, M. Haruta, Angew Chem Int Ed Engl 2007, 46, 7154.
4. G. C. Bond, C. Louis, D. T. Thompson, Catalysis by Gold, Catalytic Science Series, Vol. 6; Imperial College Press: London, 2006.
5. B. von Issendorff, O. Cheshnovsky, Annu Rev Phys Chem 2005, 56, 549.
6. (a), R. Busani, R. Giniger, T. Hippler, O. Cheshnovsky, Phys Rev Lett 2003, 90, 083401
7. (b), G. E. Moyano, R. Wesendrup, T. Söhnel, P. Schwerdtfeger, Phys Rev Lett 2002, 89, 103401.
8. (a), I. M. L. Billas, A. Chatelain, W. A. de Heer, Science 1994, 265, 1682
9. (b), U. Rohrmann, S. Schäfer, R. Schäfer, J Phys Chem A 2009, 113, 12115
10. (c), B. Vest, A. Hermann, P. D. W. Boyd, P. Schwerdtfeger, Inorg Chem 2010, 49, 3169.
11. (a), P. Schwerdtfeger, Angew Chem Int Ed Engl 2003, 42, 1892
12. (b), F. Mohr, Ed. Gold Chemistry. Current trends and Future Directions; Wiley-VCH: Weinheim, 2009
13. (c), M.-C. Daniel, D. Astruc, Chem Rev 2004, 104, 293.
14. (a), F. Baletto, R. Ferrando, Rev Mod Phys 2005, 77, 371
15. (b), H. Haberland, Ed. Clusters of Atoms and Molecules, Springer Series in Chemical Physics, Vol. I; Springer: Berlin, 1995.
16. M. Brack, Rev Mod Phys 1993, 65, 677.
17. J. P. Perdew, A. Ruzsinszky, Int J Quantum Chem 2010, 110, 2801.
18. P. Pyykkö, Chem Rev 1988, 88, 563.
19. (a), P. Schwerdtfeger, Heteroatom Chem 2002, 13, 578
20. (b), P. Pyykkö, Angew Chem Int Ed Engl 2004, 43, 4412
21. (c), P. Pyykkö, Inorg Chim Acta 2005, 358, 4113
22. (d), P. Pyykkö, Chem Soc Rev 2008, 37, 1967
23. (e), P. Schwerdtfeger, J Am Chem Soc 1989, 111, 7261
24. (f), P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, P. D. W. Boyd, J Chem Phys 1989, 91, 1762
25. (g), P. Schwerdtfeger, P. D. W. Boyd, S. Brienne, A. K. Burrell, Inorg Chem 1992, 31, 3411
26. (h), P. Schwerdtfeger, M. Dolg, Phys Rev A 1991, 43, 1644
27. (i), S. Siekierski, J. Autschbach, M. Seth, P. Schwerdtfeger, W. H. E. Schwarz, J Comput Chem 2002, 23, 804
28. (j), P. Schwerdtfeger, G. A. Bowmaker, J Chem Phys 1994, 100, 4487
29. (k), R. Wesendrup, J. K. Laerdahl, P. Schwerdtfeger, J Chem Phys 1999, 110, 9457.
30. (a), H. Häkkinen, M. Moseler, U. Landman, Phys Rev Lett 2002, 89, 033401
31. (b), P. Schwerdtfeger, Chem Phys Lett 1991, 183, 457.
32. (a), P. Schwerdtfeger, ChemPhysChem and references therein
33. DOI: 10.1002/cphc.201100387; (b), G. Frenking, I. Antes, M. Böhme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, S. F. Vyboishikov, In Reviews in Computational Chemistry, Vol. 8;, K. B. Lipkowitz, D. B. Boyd, Eds.; VCH: Weinheim, 1996; pp. 63
34. (c), H. Stoll, B. Metz, M. Dolg, J Comput Chem 2002, 23, 767.
35. C. L. Cleveland, U. Landman, T. G. Schaaff, M. N. Shafigullin, P. W. Stephens, R. L. Whetten, Phys Rev Lett 1997, 79, 1873.
36. B. Assadollahzadeh, P. Schwerdtfeger, J Chem Phys 2009, 131, 064306.
37. (a), J. Wang, G. Wang, J. Zhao, Phys Rev B 2002, 66, 035418
38. (b), J. Zhao, J. Yang, J. G. Hou, Phys Rev B 2003, 67, 085404
39. (c), E. M. Fernández, J. M. Soler, I. L. Garzõn, L. C. Balbás, Phys Rev B 2004, 70, 165403
40. (d), H. Grönbeck, P. Broqvist, Phys Rev B 2005, 71, 073408
41. (e), M. Diefenbach, K. S. Kim, J Phys Chem B 2006, 110, 21639
42. (f), E. Aprà, R. Ferrando, A. Fortunelli, Phys Rev B 2006, 73, 205414
43. (g), J. L. Wang, M. L. Yang, J. Jellinek, G. H. Wang, Phys Rev A 2006, 74, 023202
44. (h), J. C. Idrobo, W. Walkosz, S. F. Yip, S. Agüt, J. Wang, J. Jellinek, Phys Rev B 2007, 76, 205422.
45. (a), X. Xing, B. Yoon, U. Landman, J. H. Parks, Phys Rev B 2006, 74, 165423
46. (b), P. Koskinen, H. Häkkinen, G. Seifert, S. Sanna, T. Frauenheim, M. Moseler, New J Phys 2006, 8, 9.
47. (a), J. Li, X. Li, H. J. Zhai, L. S. Wang, Science 2003, 299, 864
48. (b), E. S. Kryachko, F. Remacle, Int J Quantum Chem 2007, 107, 2922.
49. E. M. Fernández, J. M. Soler, L. C. Balbás, Phys Rev B 2006, 73, 235433.
50. R. J. Magyar, V. Mujica, M. Marquez, C. Gonzalez, Phys Rev B 2007, 75, 144421.
51. H. Häkkinen, M. Moseler, O. Kostko, N. Morgner, M. A. Hoffmann, B. von Issendorff, Phys Rev Lett 2004, 93, 093401.
52. H. Häkkinen, M. Moseler, Comput Mater Sci 2006, 35, 332.
53. A. F. Jalbout, F. F. Contreras-Torres, L. A. Pérez, I. L. Garzõn, J Phys Chem A 2008, 112, 353.
54. J. L. Wang, J. Jellinek, J. Zhao, Z. F. Chen, R. B. King, P. V. Schleyer, J Phys Chem A 2005, 109, 9265.
55. W. Fa, C. Luo, J. Dong, Phys Rev B 2005, 72, 205428.
56. R. L. Johnston, Dalton Trans 2003, 22, 4193.
57. (a), A. J. Karttunen, M. Linnolahti, T. A. Pakkanen, P. Pyykkö, Chem Commun 2008, 4, 465
58. (b), M. P. Johansson, J. Vaara, D. Sundholm, J Phys Chem C 2008, 112, 19311.
59. (a), S. Bulusu, X. Li, L. S. Wang, X. C. Zeng, Proc Natl Acad Sci USA 2006, 103, 8326
60. (b), M. P. Johansson, D. Sundholm, J. Vaara, Angew Chem Int Ed Engl 2004, 43, 2678
61. (c), Y. Gao, X. C. Zeng, J Am Chem Soc 2005, 127, 3698.
62. X. Gu, M. Ji, S. H. Wei, X. G. Gong, Phys Rev B 2004, 70, 205401.
63. A. Hirsch, Z. Chen, H. Jiao, Angew Chem Int Ed Engl 2000, 39, 3915.
64. S. Bulusu, X. Li, L. S. Wang, X. C. Zeng, J Phys Chem C 2007, 111, 4190.
65. X. Gu, S. Bulusu, X. Li, X. C. Zeng, J. Li, X. G. Gong, L. S. Wang, J Phys Chem C 2007, 111, 8228.
66. (a), X. Lu, M. S. Yavuz, H. Y. Tuan, B. A. Korgel, Y. Xia, J Am Chem Soc 2008, 130, 8900
67. (b), C. Wang, Y. Hu, C. M. Lieber, S. Sun, J Am Chem Soc 2008, 130, 8902
68. (c), Z. Huo, C. Tsung, W. Huang, X. Zhang, P. Yang, Nano Lett 2008, 8, 2041.
69. (a), G. Rubio-Bollinger, S. R. Bahn, N. Agraat, K. W. Jacobsen, S. Vieira, Phys Rev Lett 2001, 87, 026101
70. (b), C. Q. Sun, H. L. Bai, S. Li, B. K. Tay, C. Li, T. P. Chen, E. Y. Jiang, Phys Chem B, 2004, 108, 2162
71. (c), T. Ono, K. Hirose, Phys Rev Lett 2005, 94, 206806
72. (d), E. P. M. Amorim, E. Z. da Silva, Phys Rev Lett 2008, 101, 125502
73. (e), J. S. Lin, S. P. Ju, W. J. Lee, Phys Rev B 2005, 72, 085448.
74. H. Ohnishi, Y. Kondo, K. Takayanagi, Nature 1998, 395, 780.
75. A. I. Yanson, G. R. Bollinger, H. E. van den Brom, N. Agrait, J. M. Van Ruitenbeek, Nature 1998, 395, 783.
76. D. Sánchez-Portal, E. Artacho, J. Junquera, P. Ordejõn, A. García, J. M. Soler, Phys Rev Lett 1999, 83, 3884.
77. Y. Kondo, K. Takayanagi, Science 2000, 289, 606.
78. E. Tosatti, S. Prestipino, Science 2000, 289, 561.
79. E. Tosatti, S. Prestipino, S. Kostlmeier, A. Dal Corso, F. D. Di Tolla, Science 2001, 291, 288.
80. A. Hermann, R. P. Krawczyk, M. Lein, P. Schwerdtfeger, I. P. Hamilton, J. J. P. Stewart, Phys Rev A 2007, 76, 013202.
81. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, A. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and, D. J. Fox,. Gaussian 09 (Revision A.1); Gaussian, Inc.: Wallingford CT, 2009.
82. (a), A. D. Becke, J Chem Phys 1993, 98, 5648
83. (b), J. P. Perdew, Phys Rev B 1986, 33, 8822.
84. (a), M. P. Johansson, A. Lechtken, D. Schooss, M. M. Kappes, F. Furche, Phys Rev A 2008, 77, 053202
85. (b), L. Ferrighi, B. Hammer, G. K. H. Madsen, J Am Chem Soc 2009, 131, 10605.
86. D. Lee, F. Furche, K. Burke, J Phys Chem Lett 2010, 1, 2124.
87. S. Schäfer, A. Assadollahzadeh, M. Mehring, P. Schwerdtfeger, R. Schäfer, J Phys Chem A 2008, 112, 12312
88. (b), B. Assadollahzadeh, S. Schäfer, P. Schwerdtfeger, J Comput Chem 2010, 31, 929.
89. P. J. Hay, W. R. Wadt, J Chem Phys 1985, 82, 299.
90. (a), P. Schwerdtfeger, Phys Scr 1987, 36, 453
91. (b), P. Schwerdtfeger, T. Fischer, M. Dolg, G. Igel-Mann, A. Nicklass, H. Stoll, A. Haaland, J Chem Phys 1995, 102, 2050
92. (c), T. Leininger, A. Nicklass, H. Stoll, M. Dolg, P. Schwerdtfeger, J Chem Phys 1996, 105, 1052
93. (d), P. Schwerdtfeger, H. Stoll, J Chem Phys 2000, 113, 7110
94. (e), H. Stoll, Chem Phys Lett 2006, 429, 289.
95. (a), S. I. Gorelsky, Aomix: Program for Molecular Orbital Analysis; University of Ottawa, Ottawa, Canada, 2011, Available at
96. (b), S. I. Gorelsky, A. B. P. Lever, J Organomet Chem 2001, 635, 187.
97. (a), X. Zhang, J. L. Kuo, M. X. Gu, X. F. Fan, P. Bai, Q. G. Song, C. Q. Sun, Nanoscale 2010, 2, 412
98. (b), W. J. Huang, R. Sun, J. Tao, L. D. Menard, R. G. Nuzzo, J. M. Zuo, Nat Mater 2008, 7, 308.
99. K. P. Huber, G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure, Vol. 4; Van Nostrand: New York, 1979.
100. C. Kittel, Introduction to Solid State Physics, 3rd ed.; Wiley: New York, 1976.
101. D. E. Bergeron, A. W. Castleman, Jr., T. Morisato, S. N. Khanna, Science 2004, 304, 84.
102. H. Hotop, W. C. Lineberger, J Phys Chem Ref Data 1975, 14, 731.
103. G. A. Bishea, M. D. Morse, J Chem Phys 1991, 95, 5646.
104. Y. Gao, S. Bulusu, X. C. Zeng, J Am Chem Soc 2005, 127, 15680.
105. W. M. Haynes, Ed. CRC Handbook of Chemistry and Physics, 91st ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2011 (Internet Version).
106. D. X. Tian, J. J. Zhao, J Phys Chem A 2008, 112, 3141.
107. J. P. K. Doye, D. J. Wales, New J Chem 1998, 22, 733.
108. A. P. Sutton, J. Chen, Philos Mag Lett 1990, 61, 139.
109. (a), B. D. Todd, R. M. Lynden-Bell, Surf Sci 1993, 281, 191
110. (b), N. T. Wilson, R. L. Johnston, Eur Phys J D 2000, 12, 161
111. (c), L. Xiao, B. Tollberg, X. Hu, L. Wang, J Chem Phys 2006, 124, 114309.
112. J. Cioslowski, J Am Chem Soc 1989, 111, 8333.