Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60

Details Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60 Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60

2001-01-23

arxiv.org/abs/cond-mat/0101346v1

Physics

Condensed Matter

4 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.87.085503

We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, between a low temperature ordered $(2 \times 2)$ state, and a high temperature $(1 \times 1)$ disordered phase. In the intermediate regime there is partial disorder, strongest for a subset of particularly frustrated surface molecules. These concepts and calculations provide a coherent understanding of experimental observations, with possible extension to other molecular crystal surfaces.

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