Abstract
This invited review attempts to draw together recent advances in the structural characterisation of clusters and our theoretical understanding of dynamics, especially coexistence phenomena. It is now possible to characterise the potential energy surface of a small cluster in great detail, both in terms of local minima and transition states. A selection of results is collected includingab initio calculations on main group ligated clusters and a wide variety of systems bound by model analytic potentials. Useful comparisons may be made between the rearrangement mechanisms supported by the various potential energy surfaces. Furthermore, knowledge of transition states enables us to explain the results of dynamical simulations in great detail, and make comparisons with thermodynamic models. For larger systems, however, the number of stationary points is daunting, yet progress is still possible in terms of the underlying potential energy surface using the harmonic superposition approximation.
Similar content being viewed by others
References
Uppenbrink, J., Wales, D. J.: Chem. Phys. Lett.190, 653 (1992)
Berry, R. S., Davis, H. L., Beck, T. L.: Chem. Phys. Lett.147, 13 (1987)
Cerjan, C. J., Miller, W. H.: J. Chem. Phys.75, 2800 (1981)
Wales, D. J.: J. Chem. Soc., Faraday Trans.88, 653 (1992)
Simmons, J., Jørgenson, P., Taylor, H., Ozment, J.: J. Phys. Chem.87 2745 (1983); O'Neal, D., Taylor, H., Simmons, J.: J. Phys. Chem.88, 1510 (1984) Banerjee, A., Adams, N., Simmons, J., Shepard, R.: J. Phys. Chem.89, 52 (1985); Baker, J.: J. Comput. Chem.7, 385 (1986);8, 563 (1987)
Wales, D. J.: J. Chem. Soc., Faraday Trans.86, 3305 (1990)
Wales, D. J.: Mol. Phys.74, 1 (1991)
Lipscomb, W. N.: Science153 373 (1966)
Johnson, B. F. G.: J. Chem. Soc., Chem. Commun. 27 (1986)
Stone, A. J.: Mol. Phys.41, 1339 (1980); Stone, A. J.: Inorg. Chem.20, 563 (1981); Stone, A. J., Alderton, M. J.: Inorg. Chem.21, 2297 (1982)
Wales, D. J., Stone, A. J.: Inorg. Chem.26, 3845 (1987); Wales, D. J., Mingos, D. M. P., Lin, Z.: Inorg. Chem.28, 2754 (1989); Wales, D. J., Mingos, D. M. P.: Polyhedron15, 1933 (1989)
Mingos, D. M. P., Wales, D. J.: Introduction to Cluster Chemistry, Prentice-Hall (Englewood Cliffs) (1990)
Wales, D. J., Bone, R. G. A.: J. Am. Chem. Soc.114, 5399 (1992)
Wales, D. J.: J. Am. Chem. Soc. sumbitted for publication.
King, R. B.: Inorg. Chim. Acta.49, 237 (1981)
Wales, D. J., Berry, R. S.: J. Chem. Phys.92, 4283 (1990)
Jones, J. E., Ingham, A. E.: Proc. Roy. Soc.A 107, 636 (1925)
Wales, D. J.: J. Chem. Phys.91, 7002 (1989)
Wales, D. J.: Chem. Phys. Lett.166 (1990); Uppenbrink, J., Wales, D. J.: J. Chem. Soc., Faraday Trans.87, 215 (1991)
Braier, P. A., Berry, R. S., Wales, D. J.: J. Chem. Phys.93, 8745 (1990)
Morse, P. M.: Phys. Rev.34, 57 (1929)
Wales, D. J.: J. Am. Chem. Soc.112, 7908 (1990)
Uppenbrink, J., Wales, D. J.: J. Chem. Phys.96, 8520 (1992)
Sutton, A. P., Chen, J.: Philos. Mag. Lett.61, 139 (1990)
Axilrod, B. M., Teller, E.: J. Chem. Phys.11, 299 (1943); Axilrod, B. M.:ibid. 19, 719 (1951)
Doye, J. P., Wales, D. J.: J. Chem. Soc., Faraday Trans. in press
Gilbert, S. L., Bollinger, J. J., Wineland, D. J.: Phys. Rev. Lett.60, 2022 (1988); Windeland, D. J., Bergquist, W. M., Itano, W. M., Bollinger, J. J., Manney, C. H.: Phys. Rev. Lett.59, 2935 (1987); Diedrich, F., Peik, E., Chen, J. M., Quint, W., Walther, H.: Phys. Rev. Lett.59, 2931 (1987)
Rafac, R., Schiffer, J. P., Hangst, J., Dubin, D., Ales, D. J.: Proc. Natl. Acad. Sci. USA88, 483 (1991)
Wales, D. J.: Lee, A.: Phys. Rev. A in press
See e.g. Berry, R. S., Beck, T. L., Davis, H. L., Jellinek, J.: Adv. Chem. Phys.70B, 75, (1988) and references therein
Amar, F. G., Berry, R. S.: J. Chem. Phys.85, 5943 (1986); Jellinek, J., Beck, T. L., Berry, R. S.: J. Chem. Phys.84, 2783 (1986) Beck, T. L., Jellinek, J., Berry, R. S.: J. Chem. Phys.87, 545 (1987) Beck, T. L., Berry, R. S.: J. Chem. Phys.88, 3910 (1988)
Rose, J. P., Berry, R. S.: J. Chem. Phys.96, 517 (1992)
Wales, D. J., Ohmine, I.: in preparation
Stillinger, F. H., Weber, T. A.: Kinam3, 159 (1981); Phys. Rev. A25, 978 (1982);ibid. 28, 2408 (1983); J. Phys. Chem.87, 2833 (1983); J. Chem. Phys.81, 5089, 5095 (1984);ibid. 80, 2742 (1984)
Briant, C. L., Burton, J. J.: J. Chem. Phys.63, 2045 (1975)
Natanson, G., Amar, F., Berry, R. S.: J. Chem. Phys.78, 399 (1983); Berry, R. S., Jellinek, J., Natanson, G.: Phys. Rev. A30, 7241 (1984); Berry, R. S., Jellinek, J., Natanson, G.: Chem. Phys. Lett.107, 227 (1984)
Reiss, H., Mirabel, P., Whetten, R. L.: J. Phys. Chem.92, 7241 (1988)
Bixon, M., Jortner, J.: J. Chem. Phys.91, 1631 (1989)
Berry, R. S., Wales, D. J.: Phys. Rev. Lett.63, 1156 (1989); Wales, D. J., Berry, R. S.: J. Chem. Phys.92, 4473 (1990)
Labastie, P., Whetten, R. L.: Phys. Rev. Lett.65, 1567 (1990)
Cheng, H.-P., Berry, R. S., Whetten, R. L.: submitted for publication
van Hove, L.: Physica15, 951 (1949); Hill, T. L.: J. Chem. Phys.23, 812 (1955)
Wille, L. T., Vennik, J.: J. Phys. A18, L419 (1985)
Burton, J. J.: J. Chem. Phys.52, 345 (1970);56, 3133 (1972); McGinty, D. J.:ibid. 55, 580 (1971);58, 4733 (1973); Etters, R. D., Kaelberer, J.: Phys. Rev. A11, 1068 (1975); Hoover, W. G., Hindmarsh, A. C., Holian, B. L.: J. Chem. Phys.57, 1980 (1972)
Burton, J. J.: J. Chem. Soc., Faraday II69, 540 (1973)
McGinty, D. J.: Chem. Phys. Lett.13, 525 (1972)
Wales, D. J.: Mol. Phys. in press
I do not mean in any way to denigrate this useful method, but rather to point out that consideration of the global minimum alone may be inappropriate.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Wales, D.J. Structure, dynamics and thermodynamics of small particles and inorganic clusters. Z Phys D - Atoms, Molecules and Clusters 26, 105–109 (1993). https://doi.org/10.1007/BF01429117
Issue Date:
DOI: https://doi.org/10.1007/BF01429117