Bonding interaction, low-lying states and excited charge-transfer states of pyridine-metal clusters: Pyridine-Mn (M = Cu, Ag, Au; n = 2-4)

Journal of Chemical Physics

Volumn 118, Issue 9, 2003, Pages 4073-4085

  Wu, D Y ^a,b   Hayashi, M ^c   Chang, C H ^a   Liang, K K ^a   Lin, S H ^a  

^a ACADEMIA SINICA   (Taiwan)

^b XIAMEN UNIVERSITY   (China)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHARGE TRANSFER; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RAMAN SPECTROSCOPY;

BACK DONATION INTERACTION; BINDING INTERACTION; DENSITY FUNCTION THEORY; MOLECULAR ORBITAL PROPERTY; PYRIDINE; SURFACE ENHANCED RAMAN SCATTERING;

PRECIOUS METALS;

EID: 0037336917     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1541627     Document Type: Article

References (114)

1. A. Otto, Light Scattering in Solid, edited by M. Cardona and G. Guntherodt (Springer-Verlag, Berlin, 1984), Vol. IV, pp. 289-418
2. A. Otto, I. Mrozek, H. Grabhorn, and W. Akemann, J. Phys.: Condens. Matter 4, 1143 (1992).
3. G. C. Schatz and R. P. van Duyne, in Handbook of Vibrational Spectroscopy, edited by J. M. Chalmers and P. R. Griffiths (Wiley Chichester, 2002).
4. R. L. Birke and J. R. Lombardi, in Spectroelectrochemistry-Theory and Practice, edited by R. J. Gale (Plenum, New York, 1988), p. 263.
5. P. Kambhampati and A. Campion, Chem. Soc. Rev. 27, 241 (1998).
6. W. E. Doering and S. Nie, J. Phys. Chem. B 106, 311 (2002).
7. M. Fleischmann, P. J. Hendra, and A. J. McQuillan, Chem. Phys. Lett. 26, 163 (1974)
8. D. J. Jeanmaire and R. P. Van Duyne, J. Electroanal. Chem. Interfacial Electrochem. 84, 1 (1977)
9. J. E. Rowe, C. V. Shank, D. A. Zwemer, and C. A. Murray, Phys. Rev. Lett. 44, 1770 (1980)
10. P. N. Sanda, J. M. Warlaumont, J. E. Demuth, J. C. Tsang, K. Christmann, and J. A. Bradley, ibid. 45, 1519 (1980)
11. J. S. Gao and Z. Q. Tian, J. Electroanal. Chem. 262, 151 (1996)
12. A. Compion and D. R. Mullins, Chem. Phys. Lett. 94, 576 (1983)
13. M. J. Weaver, S. Farquharson, and M. A. Tadayyoni, J. Chem. Phys. 82, 4867 (1985)
14. H. Yamada, H. Nagata, K. Toba, and Y. Nakao, Surf. Sci. 182, 269 (1987)
15. C. S. Allen, G. C. Schatz, and R. P. van Duyne, Chem. Phys. Lett. 75, 201 (1980)
16. A. Kudelski, J. Bukowska, M. Janik-Czachor, W. Grochala, A. Szummer, and M. Dolata, Vib. Spectrosc. 16, 21 (1998)
17. L. A. Dick, A. D. McFarland, C. L. Haynes, and R. P. van Duyne, J. Phys. Chem. 106, 853 (2002).
18. J. A. Creighton, C. G. Blatchford, and M. G. Albrecht, J. Chem. Soc., Faraday Trans. 2 75, 790 (1979)
19. J. A. Creighton, Surf. Sci. 173, 665 (1986)
20. J. A. Creighton, Progress in Surface Raman Spectroscopy, edited by Z. Q. Tian and B. Ren (Xiamen University Press, Xiamen, 2000), p. 11.
21. J. T. Golab, J. R. Sprague, K. T. Carron, G. C. Schatz, and R. P. van Duyne, J. Chem. Phys. 88, 7942 (1988)
22. Wu-Hu Li, Xiao-Yuan Li, and Nai-Teng Yu, Chem. Phys. Lett. 312 28 (1999).
23. M. P. Andersson and P. Uvdal, J. Phys. Chem. B 105, 9458 (2001)
24. Y. Ikezawa, T. Sawatari, and H. Terashima, Electrochim. Acta 46, 1333 (2001).
25. B. N. J. Persson, Chem. Phys. Lett. 82, 561 (1981)
26. H. Ueba, S. Ichimura, and H. Yamada, Surf. Sci. 119, 433 (1982)
27. F. J. Adrain, J. Chem. Phys. 77, 5302 (1982).
28. J. Billman, G. Kovacs, and A. Otto, Surf. Sci. 92, 153 (1980)
29. I. Pockrand and A. Otto, Solid State Commun. 35, 861 (1980)
30. J. Billmann and A. Otto, ibid. 44, 105 (1982).
31. A. Otto, I. Pockrand, J. Billman, and C. Pettenkofer, in Surface-Enhanced Raman Scattering, edited by R. K. Chang and T. E. Furtak (Plenum, New York, 1982), p. 147.
32. T. E. Furtak and D. Roy, Phys. Rev. Lett. 50, 1301 (1983)
33. D. Roy and T. E. Furtak, Phys. Rev. B 34, 5111 (1986)
34. S. Byahut and T. E. Furtak, Langmuir 7, 508 (1991).
35. K. Kneipp and H. Kneipp, Spectrochim. Acta. Part A 49, 167 (1993).
36. H. Zhang, F. Liu, T. He, and H. Xin, Spectrochim. Acta. Part A 51, 1903 (1995)
37. X. Wang, H. Wen, T. He, J. Zuo, C. Xu, and F. C. Liu, ibid. 53, 2495 (1997).
38. J. Soto, D. J. Fernandez, S. P. Centeno, I. L. Tocon, and J. C. Otero, Langmuir 18, 3100 (2002)
39. J. F. Arenas, J. Soto, I. L. Tocon, D. J. Fernandez, J. C. Otero, and J. I. Marcos, J. Chem. Phys. 116, 7207 (2002)
40. J. L. Lombardi, E. A. S. Knight, and R. L. Birk, Chem. Phys. Lett. 79, 214 (1981)
41. M. Moskovits, ibid. 98, 498 (1983)
42. K. Krasser, U. Kettler, and P. S. Bechthold, ibid. 86, 223 (1982).
43. M. Zhou, L. Andrews, and C. W. Bauschlicher, Jr., Chem. Rev. 101, 1931 (2001)
44. G. M. Koretsky and M. B. Knickelbein, J. Chem. Phys. 107, 10555 (1997).
45. P. Calaminici, A. M. Koster, N. Russo, and D. R. Salahub, J. Chem. Phys. 105, 9546 (1996)
46. K. Jug, B. Zimmermann, P. Calaminici, and A. M. Koster, ibid. 116, 4497 (2002), and references in there.
47. J. R. Lombardi and B. Davis, Chem. Rev. 102, 2431 (2002).
48. V. Bonacic-Koutecky, L. Cespiva, P. Fantucci, and J. Koutecky, J. Chem. Phys. 98, 7981 (1993).
49. S. Fedrigo, W. Harbich, and J. Buttet, J. Chem. Phys. 99, 5712 (1993).
50. E. E. Wedum, E. R. Grant, P. Y. Cheng, K. F. Willey, and M. A. Duncan, J. Chem. Phys. 100, 6312 (1994).
51. M. Harada and H. Dexpert, J. Phys. Chem. 100, 565 (1996).
52. V. Bonacic-Koutecky, J. Pittner, M. Boiron, and P. Fantucci, J. Chem. Phys. 110, 3876 (1999).
53. J. Yoo, K. Kim, and K. K. Baeck, J. Chem. Phys. 112, 9335 (2000).
54. R. Mitric, M. Hartmann, B. Stanca, V. Bonacic-Koutecky, and P. Fantucci, J. Phys. Chem. A 105, 8892 (2001).
55. R. Fournier, J. Chem. Phys. 115, 2165 (2001).
56. V. Bonacic-Koutecky, V. Veyret, and R. Mitric, J. Chem. Phys. 115, 10450 (2001).
57. R. Guo, K. Balasubramanian, X. Wang, and L. Andrews, J. Chem. Phys. 117, 1614 (2002).
58. K. K. Innes, I. G. Ross, and W. R. Moomaw, J. Mol. Spectrosc. 132, 492 (1988).
59. I. C. Walker, M. H. Palmer, and A. Hopkirk, Chem. Phys. 141, 365 (1990)
60. M. H. Palmer, I. C. Walker, M. F. Guest, and A. Hopkirk, ibid. 147, 19 (1990)
61. I. C. Walker, and M. H. Palmer, ibid. 153, 169 (1991)
62. I. C. Walker, and M. H. Palmer, ibid. 157, 187 (1991).
63. Z. L. Cai and J. R. Reimers, J. Phys. Chem. A 104, 8389 (2000).
64. J. Wan, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 114, 5117 (2001).
65. J. Koutecky and P. Fantucci, Chem. Rev. 86, 539 (1986).
66. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
67. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989)
68. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, ibid. 93, 2537 (1990)
69. A. D. Becke, ibid. 98, 5648 (1993).
70. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988)
71. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
72. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985)
73. W. R. Wadt and P. J. Hay, ibid. 82, 284 (1985)
74. P. J. Hay and W. R. Wadt, ibid. 82, 299 (1985).
75. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
76. M. Hartmann, J. Pittner, V. Bonacic-Koutecky, A. Heidenreich, and J. Jortner, J. Chem. Phys. 108, 3096 (1998).
77. K. B. Huberg and G. Herzberg, Molecular Spectra and Molecular Structure-IV (Van Nostrand-Reinhold, New York, 1989).
78. R. Pou-Amergo, M. Merchan, I. Nebot-Gil, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 101, 4893 (1994).
79. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994)
80. R. Wesendrup, J. K. Laerdahl, and P. Schwerdtfeger, ibid. 110, 9457 (1999).
81. V. Beutel, H. G. Kramer, G. L. Bhale, M. Kuhn, K. Weyers, and W. Demtroder, J. Chem. Phys. 98, 2699 (1993).
82. T. L. Haslett, K. A. Bosnick, S. Fedrigo, and M. Moskovits, J. Chem. Phys. 111, 6456 (1999).
83. W. Schulze, H. U. Becker, R. Minkwitz, and K. Manzel, Chem. Phys. Lett. 55, 59 (1978).
84. P. Y. Cheng and M. A. Duncan, Chem. Phys. Lett. 152, 341 (1988).
85. F. Wallimann, H. Frey, S. Leutwyler, and M. Riley, Z. Phys. D: At., Mol. Clusters 40, 30 (1997).
86. J. Ruamps, Ann. Phys. (Paris) 4, 1111 (1959).
87. B. Simard and P. A. Hackett, J. Mol. Spectrosc. 142, 310 (1990).
88. D. Y. Wu, B. Ren, Y. Z. Jiang, X. Xu, and Z. Q. Tian, J. Phys. Chem. A 106, 9042 (2002).
89. A. Otto, K. H. Frank, and B. Reihl, Surf. Sci. 163, 140 (1985).
90. G. Zylka and A. Otto, Surf. Sci. 475, 118 (2001).
91. Q. Zhong, C. Gahl, and M. Wolf, Surf. Sci. 496, 21 (2002).
92. G. Mizutani and S. Ushioda, J. Chem. Phys. 91, 598 (1989).
93. T. Gießel, O. Schaff, R. Lindsay et al., J. Chem. Phys. 110, 9666 (1999).
94. A. Bilic, J. R. Reimers, and N. S. Hush, J. Phys. Chem. B 106, 6470 (2002).
95. S. A. Mitchell, L. Lian, D. M. Rayner, and P. A. Hackett, J. Phys. Chem. 100, 15708 (1996).
96. N. A. Lambropoulos, J. R. Reimers, and N. S. Hush, J. Chem. Phys. 116, 10277 (2002).
97. A. Bilic, J. R. Reimers, N. S. Hush, and J. Hafner, J. Phys. Chem. B 116, 8981 (2002).
98. P. J. E. Boussard, P. E. Siegbahn, and M. Svensson, Chem. Phys. Lett. 231, 337 (1994).
99. D. Schooss, S. Gilb, J. Kaller, M. M. Kappes, F. Furche, A. Kohn, K. May, and R. Ahlrichs, J. Chem. Phys. 113, 5361 (2000).
100. J. G. Lee, J. Ahner, and J. T. Yates, Jr., J. Chem. Phys. 114, 1414 (2001).
101. M. C. Yang, T. J. Rockey, D. Pursell, and H. L. Dai, J. Phys. Chem. B 105, 11945 (2001).
102. M. Bader, J. Haase, K. H. Frank, A. Puschmann, and A. Otto, Phys. Rev. Lett. 56, 1921 (1986).
103. D. R. Lide, CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 1996).
104. V. H. Grassian and E. L. Muetterties, J. Phys. Chem. 90, 5900 (1986).
105. H. Wetzel, H. Gerischer, and B. Pettinger, Chem. Phys. Lett. 78, 392 (1981).
106. J. A. Creighton, M. S. Alvarez, D. A. Weltz, S. Garoff, and M. W. Klm, J. Phys. Chem. 87, 4793 (1983).
107. J. A. Creighton, C. G. Nltachford, and M. G. Albrecht, J. Chem. Soc., Faraday Trans. 2 75, 790 (1979).
108. J. Ho, K. M. Ervin, and W. C. Lineberger, J. Chem. Phys. 93, 6987 (1990).
109. W. Harbich, S. Fedrigo, and J. Buttet, Chem. Phys. Lett. 195, 613 (1992).
110. F. Federmann, K. Hofmann, N. Quaas, and J. P. Toennies, Eur. Phys. J. D 9, 11 (1999).
111. J. E. Demuth and P. N. Sanda, Phys. Rev. Lett. 47, 57 (1981).
112. D. Schmeisser, J. E. Demuth, and Ph. Avouris, Chem. Phys. Lett. 87, 324 (1981).
113. V. V. Marinyuk, R. M. Lazorenko-Manevich, and Y. M. Kolotyrkin, J. Electroanal. Chem. Interfacial Electrochem. 110, 111 (1980).
114. Z. Q. Tian, B. Ren, and D. Y. Wu, J. Phys. Chem. B 106, 9463 (2002).