Abstract
The effect of a surface on structural phase transitions in clusters is examined by means of velocity autocorrelation functions for TeF6 clusters. Isothermal molecular dynamics via quaternion-based equations of motion reveals two successive phase transitions in this plastic substance. The lower-temperature transition is continuous, associated with rotational ordering. The other transition involves translation—rotation coupling in which the growth of correlations causes a crossover from a displacive to an order—disorder regime. Both the linear and angular autocorrelation functions show negative regions at low temperatures. The negative portion of the linear velocity autocorrelation function arises from the system’s memory in the rebound of a molecule against its shell of neighbors. The negative part of the angular velocity autocorrelation function is ascribed to librations of the molecules in their close-packed cages. At still lower temperatures, the negative part exhibits two minima, which are best resolved when linear velocity autocorrelation functions are plotted separately for the surface and the volume molecules. This indicates different memories for surface and volume molecules.
This is a preview of subscription content, log in via an institution.
Preview
Unable to display preview. Download preview PDF.
References
A. Proy-kova, R.S. Berry: Z. Phys. D 40, 215 (1997)
A. Proykova, R. Radev, Feng-Yin Li, R.S. Berry: J. Chem. ‘Phys. 110 (8), 3887 (1999)
R.A. Radev, A. Proykova, Feng-Yin Li, R.S. Berry: J. Chem. Phys. 109 (9), 3596 (1998)
D. Frenkel, B. Mulder: Mol. Phys. 55, 1171 (1985)
C.G. Windsor, D.H. Saunderson, J.N. Sherwood, D. Taylor, G.S. Pawley: J. Phys. C 11, 1741 (1978)
G. Dolling, B.M. Powell, V.F. Sears: Mol, Phys. 37, 1859 (1979)
L.S. Bartell, L. Harsami, E.J. Valente: NATO AS1 Ser, B 158, 37 (1987)
M.T. Dove, B,M. Powell, G.S. Pawley, L.S. Bartell: Mol, Phys. 65, 353 (1988)
F.M. Beniere, A.H. Fuchs, M.F. de Feraudy, G. Torchet: Mol. Phys. 76, 1071 (1992)
F.M. Beniere, A. Boutain, J.M. Simon, A.H. Fuchs, M.F. de Feraudy, G. Torchet: J. Phys. Chem. 97, 10472 (1993)
L.S. Bartell, F.J. Dulls, B. Chunko: J. Phys. Chem. 95, 6481 (1991)
H. Reiss, P. Mirabel, R.L. Whetten: J. Phys, Chem. 92, 7241 (1988)
A. Boutain, B. Rousseau, A.H. Fuchs: Chem, Phys. Lett. 218, 122 (1994)
Feng-Yin Li, R.S. Berry, A. Proykova: in Book of Abstracts of MWTCC, May 12–16, Evanston, USA, ed. by M, Rat-mer (1995), p. 33
J. Farges, M.F. de Feraudy, B. Raoult, G.J. Torchet: J. Chem. Phys, 78, 5067 (1983)
J. Farges, M.F. de Feraudy, B. Raoult, G.J. Torchet: J. Chem. Phys. 84, 3491 (1986)
R.M. Lynden-Bell, K.H. Michel: Rev. Mod. Phys. 66, 721 (1994)
S. Nose’: Progr. Theor. Phys. Suppl. 103, 1 (1991)
W. Press, B. Flannery, S. Teuko]sky, W. Vetterling: Numerical Recipes: The Art of Scientific Computing (Cambridge University Press 1989 )
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1999 Springer-Verlag Italia
About this paper
Cite this paper
Proykova, A., Berry, R.S. (1999). Surface effects in order—disorder transformations in molecular clusters. In: Châtelain, A., Bonard, JM. (eds) The European Physical Journal D. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-88188-6_89
Download citation
DOI: https://doi.org/10.1007/978-3-642-88188-6_89
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-88190-9
Online ISBN: 978-3-642-88188-6
eBook Packages: Springer Book Archive