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Computer Simulation of Quantum Melting in Hydrogen Clusters
Author(s) -
Baroni Stefano,
Moroni Saverio
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400657
Subject(s) - reptation , supersolid , icosahedral symmetry , multipole expansion , cluster (spacecraft) , superfluidity , quantum monte carlo , quantum , chemical physics , solid hydrogen , monte carlo method , physics , molecule , hydrogen , molecular physics , chemistry , crystallography , condensed matter physics , phase (matter) , quantum mechanics , phase diagram , statistics , computer science , programming language , polymer , mathematics , nuclear magnetic resonance
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@( p H 2 ) 12 and ( p H 2 ) 13 , the first system has a rigid, crystalline, behavior; the second behaves more like a superfluid (or, possibly, a supersolid).
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