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Updated: Aug 11, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Formation of polymorphic cluster phases for a class of models of purely repulsive soft spheres
Bianca M Mladek1, Dieter Gottwald, Gerhard Kahl
1Center for Computational Materials Science and Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien, Austria.
Abstract:
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters consist of fully overlapping particles and arise without the existence of attractive forces. The number of particles participating in a cluster scales linearly with density, therefore the crystals feature density-independent lattice constants. Clustering is accompanied by polymorphic bcc-fcc transitions, with fcc being the stable phase at high densities.
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