Nature and strength of MS bonds (M = Au, Ag, and Cu) in binary alloy gold clusters

Journal of Physical Chemistry A

Volumn 114, Issue 34, 2010, Pages 9212-9221

  Pakiari, A H ^a   Jamshidi, Z ^b  

^a SHIRAZ UNIVERSITY   (Iran)

^b CHEMISTRY AND CHEMICAL ENGINEERING RESEARCH CENTER OF IRAN   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ALLOY CLUSTER; CCSD; COVALENT CHARACTER; DISSOCIATION ENERGIES; ENERGY CALCULATION; ENERGY DECOMPOSITION ANALYSIS; GOLD CLUSTERS; METAL CLUSTER; METAL-SULFUR BONDS; NATURAL BOND ORBITAL; PURE METALS; QUANTUM THEORY OF ATOMS IN MOLECULES;

ALLOYING; BINARY ALLOYS; BINDING ENERGY; CERIUM ALLOYS; CHEMICAL BONDS; COPPER ALLOYS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; GOLD COMPOUNDS; HYDROGEN SULFIDE; METALS; QUANTUM THEORY;

SILVER ALLOYS;

EID: 77956149928     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100423b     Document Type: Article

References (87)

1. Jellinek, J. and Krissinel, E. B. Theory of Atomic and Molecular Clusters; Springer: Berlin, Germany, 1999; p 277.
2. Derosa, P. A.; Seminario, J. M.; Balbuena, P. B. J. Phys. Chem. A 2001, 105, 7917
3. Lee, H. M.; Ge, M.; Sahu, B. R.; Tarakesshwar, P.; Kim, K. S. J. Phys. Chem. B 2003, 107, 9994
4. Rossi, G.; Rapallo, A.; Mottet, C.; Fortunelli, A.; Baletto, F.; Ferrando, R. Phys. Rev. Lett. 2004, 93, 105503
5. Baletto, F.; Mottet, C.; Rapallo, A.; Rossi, G.; Ferrando, R. Surf. Sci. 2004, 566568, 192
6. Rapallo, A.; Rossi, G.; Ferrando, R.; Fortunelli, A.; Curley, B. C.; Lloyd, L. D.; Tarbuck, G. M.; Jonhson, R. L. J. Chem. Phys. 2005, 122, 194308
7. Ferrando, R.; Fortunelli, A.; Rossi, G. Phys. Rev. B 2005, 72 085449
8. Portales, H.; Saviot, L.; Duval, E.; Gaudry, M.; Cottancin, E.; Pellarin, M.; Lermé, J.; Broyer, M. Phys. Rev. B 2002, 65, 165422
9. Moskovits, M.; Srnova-Sloufova, I.; Vickova, B. J. Chem. Phys. 2002, 116, 10435
10. Gaudry, M.; Cottancin, M.; Pellarin, M.; Lermé, J.; Arnaud, L.; Huntzinger, J. R.; Vialle, J. L.; Broyer, M. Phys. Rev. B 2003, 67, 155409
11. Sun, S.; Murray, C. B.; Weller, D.; Folks, L.; Moser, A. Science 2000, 287, 1989
12. Dennler, S.; Ricardo-Chavez, J. L.; Morillo, J.; Pastor, G. M. Eur. Phys. J. D 2003, 24, 237
13. Janssens, E.; Neukermans, S.; Nguyen, H. M. T.; Nguyen, M. T.; Lievens, P. Phys. Rev. Lett. 2005, 94, 113401
14. Haruta, M. Catal. Today 1997, 36, 153 and references therein
15. Schwerdtfeger, P. Angew. Chem., Int. Ed. 2003, 42, 1892
16. Knickelbein, M. B. Annu. Rev. Physiol. 1999, 50, 79
17. Kshirsagar, A.; Ghebriel, H. W. J. Chem. Phys. 2007, 126, 244705
18. Fuchs, H.; Krüger, D.; Rousseau, R.; Marx, D.; Parrinello, M. J. Chem. Phys. 2001, 115, 4776
19. Dehnen, S.; Schafer, A.; Ahlrichs, R.; Fenske, D. Chem. - Eur. J. 1996, 2, 429
20. Zhai, H. J.; Bürgel, C.; Bonacic-Koutecky, V.; Wang, L. S. J. Am. Chem. Soc. 2008, 130, 9156
21. Kim, K. S.; Lee, H. M.; Ge, M.; Sahu, B. R.; Tarakeshwar, P. J. Phys. Chem. B 2003, 107, 9994
22. Tsipis, C. A.; Depastas, I. G.; Kefalidis, C. E. J. Comput. Chem. 2007, 28, 1893
23. Bain, C. D.; Whitesides, G. M. Angew. Chem., Int. Ed. Engl. 1989, 28, 506
24. Ulman, A. An Introduction to Ultrathin Organic Films from LangmuirBlodgett to Self-Assembly; Academic Press: San Diego, CA, 1991.
25. Ulman, A. Chem. Rev. 1996, 96, 1533
26. Delamarche, E.; Michel, B.; Biebuyck, H. A.; Gerber, C. Adv. Mater. 1996, 8, 719
27. Krämer, S.; Fuierer, R. R.; Gorman, C. B. Chem. Rev. 2003, 103, 4367
28. Love, J. C.; Estroff, L. A.; Kriebel, J. K.; Nuzzo, R. G.; Whitesides, G. M. Chem. Rev. 2005, 105, 1103
29. Aviram, A.; Ratner, M. A. Molecular Electronics: Science and Technology; New York Academy of Sciences: New York, 1998.
30. Tour, J. M. Molecular Electronics: Commercial Insights, Chemistry, Devices, Architecture and Programming; World Scientific Publishing Co. Inc.: Singapore, 2003.
31. James, D. K.; Tour, J. M. Chem. Mater. 2004, 16, 4423
32. Tao, N. J. Nat. Nanotechnol. 2006, 1, 173
33. Niemeyer, C. M. Angew. Chem., Int. Ed. 2001, 40, 4128
34. Katz, E.; Willner, I. Angew. Chem., Int. Ed. 2004, 43, 6042
35. Niemeyer, C. M.; Mirkin, C. A. Nanobiotechnology: Concepts, Applications and Perspectives; Wiley-VCH: Weinheim, Germany, 2004.
36. Willner, I.; Katz, E. Bioelectronics: From Theory to Applications; Wiley-VCH: Weinheim, Germany, 2005.
37. Dewar, M. J. S. Bull. Soc. Chim. Fr. 1951, 18, C79
38. Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1953, 2929
39. Frenking, G.; Fröhlich, N. Chem. Rev. 2000, 100, 717
40. Frenking, G. J. Organomet. Chem. 2001, 635, 9
41. Frenking, G. In Modern Coordination Chemistry: The Legacy of Joseph Chatt; Leigh, G. J.; Winterton, N., Eds.; The Royal Society: London, 2002; p 111.
42. Kutzelnigg, W.; Maksic, Z. B. In Theoretical Models of Chemical Bonding; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1990; Vol. 2, p 1.
43. Becke, A. D. Phys. Rev. A 1988, 38, 3098
44. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
45. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
47. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 51, 393
48. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
49. Peterson, K. A.; Puzzarini, C. Theor. Chem. Acc. 2005, 114, 283
50. Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. Chem. Phys. 2005, 311, 227
51. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358
52. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
53. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
54. Bartlett, R. J.; Stanton, J. F. Reviews in Computational Chemistry; VCH: New York, 1994; Vol. 5, p 65.
55. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. Molpro, version 2006.1, a package of ab initio programs, see http://www.molpro.net, Cardiff, UK, 2006.
56. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
57. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735
58. Bickelhaupt, F. M.; Baerends, E. J. Rev. Comput. Chem. 2000, 15, 1
59. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931
60. ADF2008. 01; Theoretical Chemistry, Vrije Universiteit, SCM, http://www.scm.com; Amsterdam, The Netherlands.
61. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1
62. Morokuma, K. J. Chem. Phys. 1971, 55, 1236
63. Chang, C.; Pelissier, M.; Durand, Ph. Phys. Scr. 1986, 34, 394
64. Heully, J. L.; Lindgren, I.; Lindroth, E.; Lundquist, S.; Snijders, A. J. G. J. Chem. Phys. 1993, 99, 4597
65. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1996, 105, 6505
66. van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281
67. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, U.K., 1990.
68. Bader, R. F. W. AIM2000 Program Package, version 2.0; McMaster Univeristy: Hamilton, Ontario, 2002.
69. Pyykkö, P. Nat. Nanotechnol. 2007, 2, 273
70. Beutel, V.; Kramer, H. G.; Bhale, G. L.; Kuhn, M.; Weyers, L.; Demtroder, W. J. Chem. Phys. 1993, 98, 2699
71. Ho, J.; Ervin, K. M.; Lineberger, W. C. J. Chem. Phys. 1990, 93, 6987
72. Gantefor, G.; Gausa, M.; Meiwes-Broer, K. H.; Lutz, H. O. J. Chem. Soc., Faraday Trans. 1990, 86, 2483
73. Taylor, K. J.; Pettiette-Hall, C. L.; Cheshnovsky, O.; Smally, R. E. J. Chem. Phys. 1992, 96, 3319
74. Hotop, H.; Lineberger, W. C. J. Phys. Chem. Ref. Data 1985, 14, 731
75. Ackerman, M.; Stafford, F. E.; Drowart, J. J. Chem. Phys. 1960, 33, 1784
76. Bishea, G. A.; Morse, M. D. J. Chem. Phys. 1991, 95, 5646
77. Pinegar, J. C.; Langenberg, J. D.; Morse, M. D. Chem. Phys. Lett. 1993, 212, 458
78. Hotop, H.; Lineberger, W. C. J. Phys. Chem. Ref. Data 1975, 4, 539
79. Pyykkö, P.; Desclaux, J. P. Acc. Chem. Res. 1979, 12, 276
80. Pyykkö, P.; Desclaux, J. P. Chem. Phys. Lett. 1976, 39, 300
81. Pyykkö, P. Chem. Rev. 1988, 88, 563
82. Granatier, J.; Urban, M.; Sadlej, A. J. Phys. Chem. A 2007, 111, 13238
83. Pyykkö, P. Angew. Chem., Int. Ed. 2004, 43, 4412
84. Pakiari, A. H.; Jamshidi, Z. J. Chem. Phys. A 2008, 112, 7969
85. Bader, R. W. F. Chem. Rev. 1991, 91, 893
86. Bader, R. W. F. J. Phys. Chem. A 1998, 102, 7314
87. Popelier, P. L. A. Atoms in Molecules. An Introduction; Pearson Education, London, GB, 2000.