International Journal of Quantum Chemistry

Volume 84, Issue 2 pp. 208-215

Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

Structure and reactivity of Ni_n (n=7–14, 19) clusters

M. Böyükata,

M. Böyükata

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

Department of Physics, Erciyes University, Yozgat, Turkey

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Z. B. Güvenç,

Corresponding Author

Z. B. Güvenç

Department of Computer Engineering, Çankaya University, 06530 Ankara, Turkey

Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003

Department of Computer Engineering, Çankaya University, 06530 Ankara, Turkey, Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003Search for more papers by this author

S. Özçelik,

S. Özçelik

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

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P. Durmus,

P. Durmus

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

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J. Jellinek,

J. Jellinek

Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439

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M. Böyükata,

M. Böyükata

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

Department of Physics, Erciyes University, Yozgat, Turkey

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Z. B. Güvenç,

Corresponding Author

Z. B. Güvenç

Department of Computer Engineering, Çankaya University, 06530 Ankara, Turkey

Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003

Department of Computer Engineering, Çankaya University, 06530 Ankara, Turkey, Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003Search for more papers by this author

S. Özçelik,

S. Özçelik

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

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P. Durmus,

P. Durmus

Department of Physics, Gazi University, 06500 Teknikokullar, Ankara, Turkey

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J. Jellinek,

J. Jellinek

Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439

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First published: 21 June 2001

https://doi.org/10.1002/qua.1323

Citations: 14

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Abstract

Results of a computer simulation study of Ni_n (n=7–14, 19) clusters, their structures, energetics, and reactivity with a D₂ molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London–Eyring–Polanyi–Sato) potential energy function. The focus is on structures of the clusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay-rate constants are calculated. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 208–215, 2001

References

1Zhu, L.; Ho, J.; Parks, E. K.; Riley, S. J. J Chem Phys 1993, 98, 2798.
10.1063/1.464161
CAS Web of Science® Google Scholar
2Hoffman, W. F., III; Parks, E. K.; Nieman, G. C.; Pobo, L. G.; Riley, S. J. Z Phys D 1987, 7, 83.
10.1007/BF01436656
CAS Web of Science® Google Scholar
3Alvarez, Y. L.; Lopez, G. E.; Cruz, A. J. J Chem Phys 1997, 107, 1420.
10.1063/1.474496
CAS Web of Science® Google Scholar
4Fournier, R.; Stave, M. S.; DePristo, A. E. J Chem Phys 1992, 96, 1530.
10.1063/1.462137
CAS Web of Science® Google Scholar
5Jellinek, J.; Güvenç, Z. B. Z Phys D 1991, 19, 371.
10.1007/BF01448331
CAS Web of Science® Google Scholar
6Jellinek, J.; Güvenç, Z. B. In Mode Selective Chemistry; J. Jortner; et al., Eds.; Kluwer Academic: Dordrecht, The Netherlands, 1991; p. 153.
10.1007/978-94-011-2642-7_11
Google Scholar
7Jellinek, J.; Güvenç, Z. B. In Physics and Chemistry of Finite Systems: From Clusters to Crystals, Vol. II; P. Jena; et al., Eds.; Kluwer Academic: Dordrecht, The Netherlands, 1992; p. 1047.
10.1007/978-94-017-2645-0_141
Google Scholar
8Jellinek, J.; Güvenç, Z. B. Z Phys D 1993, 26, 110.
10.1007/BF01429118
CAS Web of Science® Google Scholar
9Jellinek, J.; Güvenç, Z. B. In Topics in Atomic and Nuclear Collisions; B. Remaund; et al., Eds.; Plenum: New York, 1994; p. 243.
10.1007/978-1-4615-2431-1_14
Google Scholar
10Jellinek, J.; Güvenç, Z. B. In The Synergy Between Dynamics and Reactivity at Clusters and Surfaces; L. J. Farrugia, Ed.; Kluwer Academic: Dordrecht, The Netherlands, 1995; p. 217.
10.1007/978-94-011-0133-2_15
Web of Science® Google Scholar
11Durmus, P.; Böyükata, M.; Özçelik, S.; Güvenç, Z. B.; Jellinek, J. Surf Sci 2000, 454, 310.
10.1016/S0039-6028(00)00219-3
Web of Science® Google Scholar
12Raghavan, K.; Stave, M. S.; DePristo, A. E. J Chem Phys 1989, 91, 1904.
10.1063/1.457096
CAS Web of Science® Google Scholar
13Rettner, C. T.; Auerbach, D. J. Chem Phys Lett 1996, 253, 236.
10.1016/0009-2614(96)00253-9
CAS Web of Science® Google Scholar
14Jellinek, J.; Garzon, I. L. Z Phys D 1991, 20, 239.
10.1007/BF01543982
CAS Web of Science® Google Scholar
15Stave, M. S.; DePristo, A. E. J Chem Phys 1992, 97, 3386.
10.1063/1.462975
CAS Web of Science® Google Scholar
16Curotto, E.; Matro, A.; Freeman, D. L.; Doll, J. D. J Chem Phys 1998, 108, 729.
10.1063/1.475433
CAS Web of Science® Google Scholar
17Nayak, S. K.; Khanna, S. N.; Rao, B. K.; Jena, P. J Phys Chem A 1997, 101, 1072.
10.1021/jp962720r
CAS Web of Science® Google Scholar
18Voter, A. F.; Chen, S. P. Mater Res Soc Symp 1987, 82, 175.
10.1557/PROC-82-175
CAS Google Scholar
19Truong, T. N.; Hancock, G.; Truhlar, D. G. Surf Sci 1989, 214, 523.
10.1016/0039-6028(89)90186-6
CAS Web of Science® Google Scholar
20Truong, T. N.; Truhlar, D. G.; Garrett, B. C. J Phys Chem 1989, 93, 8227.
10.1021/j100362a017
CAS Web of Science® Google Scholar
21Porter, R. N.; Raff, L. M.; Miller, W. H. J Chem Phys 1975, 63, 2214.
10.1063/1.431603
CAS Web of Science® Google Scholar
22Parks, E. K.; Zhu, L.; Ho, J.; Riley, S. J. J Chem Phys 1994, 100, 7206.
10.1063/1.466868
CAS Web of Science® Google Scholar
Ibid. 1995, 102, 7377.
Google Scholar
Parks, E. K.; Riley, S. J. Z Phys D 1995, 33, 59.
10.1007/BF01437094
CAS Web of Science® Google Scholar
23Nayak, S. K.; Reddy, B.; Rao, B. K.; Khanna, S. N.; Jena, P. Chem Phys Lett 1996, 253, 390.
10.1016/0009-2614(96)00299-0
CAS Web of Science® Google Scholar
24Güvenç, Z. B.; Jellinek, J.; Voter, A. F. In Physics and Chemistry of Finite Systems: From Clusters to Crystals, Vol. I; P. Jena; et al., Eds.; Kluwer Academic: Dordrecht, The Netherlands, 1992; p. 411.
10.1007/978-94-017-2645-0_52
Google Scholar
25Fayet, P.; Kaldor, A.; Cox, D. M. J Chem Phys 1990, 92, 254.
10.1063/1.458472
CAS Web of Science® Google Scholar

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Volume84, Issue2

Special Issue:Third European Conference on Computational Chemistry (EUCO‐CC3) Edited with the Cooperation of the Working Party on Computational Chemistry of the Federation of European Chemical Society (Part II of II)

2001

Pages 208-215

Structure and reactivity of Ni_n (n=7–14, 19) clusters

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Structure and reactivity of Nin (n=7–14, 19) clusters

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Structure and reactivity of Ni_n (n=7–14, 19) clusters