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).File | Dimensione | Formato | |
---|---|---|---|
1884_ftp.pdf
non disponibili
Tipologia:
Versione Editoriale (PDF)
Licenza:
Non specificato
Dimensione
109.47 kB
Formato
Adobe PDF
|
109.47 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.