Ionization of medium-sized silicon clusters and the geometries of the cations

Journal of Chemical Physics

Volumn 109, Issue 21, 1998, Pages 9401-9409

  Liu, Bei ^a   Lu, Zhong Yi ^a   Pan, Bicai ^a   Wang, Cai Zhuang ^a   Ho, Kai Ming ^a   Shvartsburg, Alexandre A ^b   Jarrold, Martin F ^b  

^a IOWA STATE UNIVERSITY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000633023     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477601     Document Type: Article

References (118)

1. K. Raghavachari and V. Logovinsky, Phys. Rev. Lett. 55, 2853 (1985).
2. K. Raghavachari, J. Chem. Phys. 84, 5672 (1986).
3. K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988).
4. K. Raghavachari, Z. Phys. D 12, 61 (1989).
5. C. M. Rohlfing and K. Raghavachari, Chem. Phys. Lett. 167, 559 (1990).
6. K. Raghavachari and C. M. Rohlfing, Chem. Phys. Lett. 198, 521 (1992).
7. K. Raghavachari, Phase Transit. 24-26, 61 (1990).
8. G. Pacchioni and J. Koutecky, J. Chem. Phys. 84, 3301 (1986).
9. D. Tomanek and M. A. Schluter, Phys. Rev. Lett. 56, 1055 (1986);
10. Phys. Rev. B 36, 1208 (1987).
11. O. F. Sankey, D. J. Niklewski, D. A. Drabold, and J. D. Dow, Phys. Rev. B 41, 12750 (1990).
12. R. Fournier, S. B. Sinnott, and A. E. DePristo, J. Chem. Phys. 97, 4149 (1992).
13. P. Ballone, W. Andreoni, R. Car, and M. Parrinello, Phys. Rev. Lett. 60, 271 (1988);
14. W. Andreoni and G. Pastore, Phys. Rev. B 41, 10243 (1990).
15. (a) W. Andreoni, Z. Phys. D 19, 31 (1991);
16. (b) U. Rothlisberger, W. Andreoni, and P. Giannozzi, J. Chem. Phys. 96, 1248 (1992).
17. M. V. Ramakrishna and A. Bahel, J. Chem. Phys. 104, 9833 (1996).
18. N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992);
19. J. R. Chelikowsky and N. Binggeli, Mater. Sci. Forum 232, 87 (1996).
20. J. R. Chelikowsky, N. Binggeli, and K. M. Glassford, Z. Phys. D 26, 51 (1993).
21. N. Binggeli and J. R. Chelikowsky, Phys. Rev. B 50, 11764 (1994).
22. P. Ordejon, D. Lebedenko, and M. Menon, Phys. Rev. B 50, 5645 (1994).
23. I. H. Lee, K. J. Chang, and Y. H. Lee, J. Phys.: Condens. Matter 6, 741 (1994).
24. A. Sieck, D. Porezag, T. Frauenheim, M. R. Pederson, and K. Jackson, Phys. Rev. A 56, 4890 (1997).
25. I. Vasiliev, S. Ögüt, and J. R. Chelikowsky, Phys. Rev. Lett. 78, 4805 (1997).
26. A. Bahel, J. Pan, and M. V. Ramakrishna, Mod. Phys. Lett. B 9, 811 (1995).
27. T. Slee, L. Zhenyang, and D. M. P. Mingos, Inorg. Chem. 28, 2256 (1989).
28. L. Goodwin, A. J. Skinner, and D. G. Pettifor, Europhys. Lett. 9, 701 (1989);
29. K. Laasonen and R. M. Nieminen, J. Phys.: Condens. Matter 2, 1509 (1990);
30. S. Erkoc, Z. Phys. D 19, 423 (1991);
31. C. R. Zacharias, M. R. Lemes, and A. Dal Pino, Jr., J. Mol. Struct.: THEOCHEM 430, 29 (1998).
32. C. H. Patterson and R. P. Messmer, Phys. Rev. B 42, 7530 (1990).
33. S. Saito, S. Ohnishi, C. Satoko, and S. Sugano, J. Phys. Soc. Jpn. 55, 1791 (1986);
34. Z. Phys. D 14, 237 (1989).
35. J. A. Niesse and H. R. Mayne, Chem. Phys. Lett. 261, 576 (1996).
36. T. T. Rantala, D. A. Jelski, and T. F. George, J. Cluster Sci. 1, 189 (1990).
37. I. Kwon, R. Biswas, C. Z. Wang, K. M. Ho, and C. M. Soukoulis, Phys. Rev. B 49, 7242 (1994).
38. J. R. Chelikowsky and R. Redwing, Solid State Commun. 64, 843 (1987);
39. J. R. Chelikowsky, Phys. Rev. Lett. 60, 2669 (1988).
40. J. R. Chelikowsky, J. C. Phillips, M. Kamal, and M. Strauss, Phys. Rev. Lett. 62, 292 (1989).
41. J. R. Chelikowsky and J. C. Phillips, Phys. Rev. Lett. 63, 1653 (1989);
42. Phys. Rev. B 41, 5735 (1990).
43. J. R. Chelikowsky, K. M. Glassford, and J. C. Phillips, Phys. Rev. B 44, 1538 (1991).
44. (a) J. C. Phillips, J. Chem. Phys. 87, 1712 (1987);
45. (b) Phys. Rev. B 47, 14132 (1993).
46. A. Bahel and M. V. Ramakrishna, Phys. Rev. B 51, 13849 (1995).
47. A. D. Mistriotis, N. Flytzanis, and S. C. Farantos, Phys. Rev. B 39, 1212 (1989).
48. S. Li, R. L. Johnston, and J. N. Murrell, J. Chem. Soc., Faraday Trans. 88, 1229 (1992);
49. D. J. Wales and M. C. Waterworth, 88, 3409 (1992).
50. K. Jug, J. Mol. Struct.: THEOCHEM 202, 277 (1989);
51. H. Kupka and K. Jug, Z. Phys. D 13, 301 (1989);
52. Chem. Phys. 130, 23 (1989);
53. H. J. Nolte and K. Jug, J. Chem. Phys. 93, 2584 (1990);
54. K. Jug and U. Wolf, Chem. Phys. 163, 69 (1992).
55. B. L. Gu, Z. Q. Li, and J. L. Zhu, J. Phys.: Condens. Matter 5, 5255 (1993).
56. X. G. Gong, Q. Q. Zheng, and Y. Z. He, J. Phys.: Condens. Matter 7, 577 (1995).
57. D. A. Jelski, Z. C. Wu, and T. F. George, Chem. Phys. Lett. 150, 447 (1988).
58. E. Kaxiras and K. A. Jackson, Z. Phys. D 26, 346 (1993);
59. Phys. Rev. Lett. 71, 727 (1993).
60. J. C. Grossman and L. Mitas, Phys. Rev. Lett. 74, 1323 (1995);
61. Phys. Rev. B 52, 16735 (1995).
62. M. Menon and K. R. Subbaswamy, Phys. Rev. B 50, 11577 (1994);
63. 55, 9231 (1997).
64. M. R. Pederson, K. Jackson, D. V. Porezag, Z. Hajnal, and T. Frauenheim, Phys. Rev. B 54, 2863 (1996).
65. J. Song, S. E. Ulloa, and D. A. Drabold, Phys. Rev. B 53, 8042 (1996).
66. E. C. Honea, A. Ogura, C. A. Murray, K. Raghavachari, W. O. Sprenger, M. F. Jarrold, and W. L. Brown, Nature (London) 366, 42 (1993).
67. S. Li, R. J. Van Zee, W. Weltner, Jr., and K. Raghavachari, Chem. Phys. Lett. 243, 275 (1995).
68. (a) C. C. Arnold and D. M. Neumark, J. Chem. Phys. 99, 3353 (1993);
69. (b) C. Xu, T. R. Taylor, G. R. Burton, and D. M. Neumark, 108, 1395 (1998);
70. (c) O. Chesnovsky, S. H. Yang, C. L. Pettiette, M. J. Craycraft, Y. Liu, and R. E. Smalley, Chem. Phys. Lett. 138, 119 (1987).
71. R. Kishi, H. Kawamata, Y. Negishi, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys. 107, 10029 (1997).
72. L. A. Bloomfield, R. R. Freeman, and W. L. Brown, Phys. Rev. Lett. 54, 2246 (1985);
73. W. Begemann, K. H. Meiwes-Broer, and H. O. Lutz, 56, 2248 (1986).
74. Q. L. Zhang, Y. Liu, R. F. Curl, F. K. Tittel, and R. E. Smalley, J. Chem. Phys. 88, 1670 (1988).
75. M. F. Jarrold and E. Bower, J. Phys. Chem. 92, 5702 (1988);
76. M. F. Jarrold and E. C. Honea, 95, 9181 (1991).
77. J. R. Heath, Y. Liu, S. C. O'Brien, Q. L. Zhang, R. F. Curl, F. K. Tittel, and R. E. Smalley, J. Chem. Phys. 83, 5520 (1985).
78. D. J. Trevor, D. M. Cox, K. C. Reichmann, R. O. Brickman, and A. Kaldor, J. Phys. Chem. 91, 2598 (1987).
79. K. Fuke, K. Tsukamoto, and F. Misaizu, Z. Phys. D 26, S204 (1993);
80. K. Fuke, K. Tsukamoto, F. Misaizu, and M. Sanekata, J. Chem. Phys. 99, 7807 (1993).
81. C. B. Winstead, S. J. Paukstis, and J. L. Gole, Chem. Phys. Lett. 237, 81 (1995);
82. A. Marijnissen and J. J. ter Meulen, 263, 803 (1996).
83. M. F. Jarrold and V. A. Constant, Phys. Rev. Lett. 67, 2994 (1991).
84. M. F. Jarrold and J. E. Bower, J. Chem. Phys. 96, 9180 (1992).
85. K. M. Ho, A. A. Shvartsburg, B. Pan, Z. Y. Lu, C. Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998).
86. M. F. Jarrold, in Cluster Ions, edited by C. Y. Ng, T. Baer, and I. Powis (Wiley, Chichester, 1993), p. 166.
87. R. Kishi, Y. Negishi, H. Kawamata, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys. 108, 8039 (1998).
88. M. Woeller, M. Muhlhauser, S. D. Peyerimhoff, and F. Grein, Chem. Phys. Lett. 288, 603 (1998).
89. S. Wei, R. N. Barnett, and U. Landman, Phys. Rev. B 55, 7935 (1997).
90. A. A. Shvartsburg, M. F. Jarrold, B. Liu, Z.-Y. Lu, C.-Z. Wang, and K.-M. Ho, Phys. Rev. Lett. (submitted).
91. DMOL package, V96.0/4.0.0 (Molecular Simulations Inc., San Diego, CA, 1995).
92. G. von Helden, M. T. Hsu, N. Gotts, and M. T. Bowers, J. Phys. Chem. 97, 8182 (1993);
93. G. von Helden, N. G. Gotts, W. E. Palke, and M. T. Bowers, Int. J. Mass Spectrom. Ion Processes 138, 33 (1994).
94. J. M. L. Martin, J. El-Yazal, and J. P. Francois, Chem. Phys. Lett. 248, 345 (1996);
95. 252, 9 (1996).
96. K. A. Jackson, M. R. Pederson, D. Porezag, Z. Hajnal, and T. Frauenheim, Phys. Rev. B 55, 2549 (1997).
97. M. F. Jarrold, J. Phys. Chem. 99, 11 (1995).
98. E. A. Mason and E. W. McDaniel, Transport Properties of Ions in Gases (Wiley, New York, 1988).
99. M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, G. C. Schatz, and M. F. Jarrold, J. Phys. Chem. 100, 16082 (1996).
100. A. A. Shvartsburg, G. C. Schatz, and M. F. Jarrold, J. Chem. Phys. 108, 2416 (1998).
101. 7 optimized using gradient-corrected techniques. Here and for the rest of the paper, the mobilities of our optimized clusters were calculated for the averages of PWB and BLYP geometries. For consistency, the LDA structures from the literature have also been scaled appropriately.
102. G. von Helden, T. Wyttenbach, and M. T. Bowers, Science 267, 1483 (1995).
103. M. F. Jarrold, J. E. Bower, and K. M. Creegan, J. Chem. Phys. 90, 3615 (1989);
104. K. M. Creegan and M. F. Jarrold, J. Am. Chem. Soc. 112, 3768 (1990).
105. U. Ray, M. F. Jarrold, K. M. Creegan, and J. E. Bower, Int. J. Mass Spectrom. Ion Processes 100, 625 (1990).
106. M. F. Jarrold, U. Ray, and Y. Ijiri, Z. Phys. D 19, 337 (1991).
107. M. F. Jarrold, U. Ray, and K. M. Creegan, J. Chem. Phys. 93, 224 (1990).
108. U. Ray and M. F. Jarrold, J. Chem. Phys. 93, 5709 (1990).
109. U. Ray and M. F. Jarrold, J. Chem. Phys. 94, 2631 (1990).
110. T. Lange and T. P. Martin, Angew. Chem. Int. Ed. Engl. 31, 172 (1992).
111. K. Raghavachari and C. M. Rohlfing, private communication.
112. A. A. Shvartsburg, R. R. Hudgins, Ph. Dugourd, and M. F. Jarrold, J. Phys. Chem. A 101, 1684 (1997).
113. J. Zhao, X. Chen, Q. Sun, F. Liu, and G. Wang, Phys. Lett. A 198, 243 (1995).
114. C. Jo and K. Lee, J. Korean Phys. Soc. 32, 182 (1998).
115. W. von Niessen and V. G. Zakrzewski, J. Chem. Phys. 98, 1271 (1993).
116. In principle, the IP measurement for ions at a finite temperature is always an underestimation. However, the clusters had been cooled to ∼80 K (Ref. 56) thus the threshold would be lowered by a couple hundredths of an eV at most.
117. Of course, these AIPs are not always truly adiabatic, as that local minimum is not necessarily the global minimum for cation. However, the wave function of a neutral (particularly at low temperatures) would not measurably overlap with that of a cation assuming an entirely different structure, rather than just a minor distortion of the neutral geometry.
118. C. E. Moore, Natl. Stand. Ref. Data Ser. (U.S., Natl. Bur. Stand.) 34, 2 (1970).