Computer simulation of quantum melting in hydrogen clusters.
We introduce a new criterion, based on multipole dynamical correlations calculated within reptation quantum Monte Carlo, to discriminate between a melting versus freezing behavior in quantum clusters. This criterion is applied to small clusters of para-hydrogen molecules (both pristine and doped with a CO chromophore), for cluster sizes of around twelve molecules. This is a magic size at which para-hydrogen clusters display an icosahedral structure and a large stability. Despite the similar geometric structure of CO@(pH2)12 and (pH2)13, the first system has a rigid, crystalline, behavior; the second behaves more like a superfluid (or, possibly, a supersolid).
Baroni
Stefano
S
Scuola Internazionale Superiore di Studi Avanzati SISSA and INFM DEMOCRITOS National Simulation Center, Via Beirut 2-4, 34014 Trieste, Italy. baroni@sissa.it
Moroni
Saverio
S