Journal of Chemical Physics, Vol.103, No.24, 10663-10668, 1995
Quantum Delocalization and Cluster Melting
Quantum effects on the cluster solid-liquid transition (CSLT) are studied by using the Fourier path integral Monte Carlo technique to simulate quantum Lennard-Jones clusters. Quantum delocalization effects are shown to induce a CSLT transition analogous to the thermal cluster melting transition. The CSLT should therefore be represented in terms of a two-dimensional phase diagram with the reduced temperature and the de Beer parameter indexing the relative magnitudes of thermal and quantum effects respectively.
Keywords:INTEGRAL MONTE-CARLO;PARA-HYDROGEN;MECHANICS;SURFACES;BEHAVIOR;WALKING;SYSTEMS;LIQUID;ARGON