Structural transformations and melting in neon clusters: quantum versus classical mechanics.
The extraordinary complexity of Lennard-Jones (LJ) clusters, which exhibit numerous structures and "phases" when their size or temperature is varied, presents a great challenge for accurate numerical simulations, even without accounting for quantum effects. To study the latter, we utilize the variational Gaussian wave packet method in conjunction with the exchange Monte Carlo sampling technique. We show that the quantum nature of neon clusters has a substantial effect on their size-temperature "phase diagrams," particularly the critical parameters of certain structural transformations. We also give a numerical confirmation that none of the nonicosahedral structures observed for some classical LJ clusters are favorable in the quantum case.
Frantsuzov
Pavel A
PA
Chemistry Department, University of California at Irvine, Irvine, California 92697, USA.
Meluzzi
Dario
D
Mandelshtam
Vladimir A
VA