ISSN:
1434-6079
Keywords:
36.40
;
64.60.Qb
;
82.20.Wt
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Molecular dynamics simulations of the behavior of molecules in crystalline clusters of TeF6 were carried out on systems of 100, 150, 250, and 350 molecules. Several diagnostic functions were applied to investigate whether rotational melting occurred before translational melting. These functions included the coefficient of rotational diffusionD θ(T), the “orientational Lindemann index” δθ(T), the “orientational angular distribution function”Q(θ,T), and the “orientational pair-correlation function”g θ(r, T). All indicators implied that rotational melting occurred before translational melting, that it began with the outermost molecules, and that its onset for smaller clusters was at lower temperatures than for larger clusters. Results also showed that the rotational transition coincided with the transition from a lower symmetry phase (monoclinic) to cubic, a phenomenon that had been noted by others to occur with some regularity for systems of globular molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01426586
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