We introduce a new criterion, based on multiple 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 icohedral structure and a large stability. Despite the similar geometric structure of CO@pH(2))(12) and (pH(2))(13), the first system has a rigid crystalline, behavior the second behaves more like a superfluid (or, possibly a supersolid).

Computer simulation of quantum melting in hydrogen clusters / Baroni, S.; Moroni, S.. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 6:9(2005), pp. 1884-1888. [10.1002/cphc.200400657]

Computer simulation of quantum melting in hydrogen clusters

Baroni, S.;Moroni, S.
2005-01-01

Abstract

We introduce a new criterion, based on multiple 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 icohedral structure and a large stability. Despite the similar geometric structure of CO@pH(2))(12) and (pH(2))(13), the first system has a rigid crystalline, behavior the second behaves more like a superfluid (or, possibly a supersolid).
2005
6
9
1884
1888
https://onlinelibrary.wiley.com/doi/full/10.1002/cphc.200400657
Baroni, S.; Moroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/11572
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