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Computer simulation of quantum melting in hydrogen clusters.

Stefano Baroni1, Saverio Moroni

  • 1Scuola Internazionale Superiore di Studi Avanzati SISSA and INFM DEMOCRITOS National Simulation Center, Via Beirut 2-4, 34014 Trieste, Italy. baroni@sissa.it

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 7, 2005
PubMed
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We developed a new method to distinguish melting and freezing in quantum clusters. This criterion reveals distinct behaviors in para-hydrogen clusters, with doped clusters being rigid and pristine ones superfluid.

Area of Science:

  • Quantum physics
  • Materials science
  • Chemical physics

Background:

  • Quantum clusters exhibit unique phase behaviors.
  • Distinguishing between melting and freezing in these systems is challenging.
  • Para-hydrogen clusters at magic sizes show enhanced stability and specific structures.

Purpose of the Study:

  • Introduce a novel criterion to differentiate melting and freezing in quantum clusters.
  • Apply this criterion to para-hydrogen clusters, both pristine and doped.
  • Investigate the phase behavior of CO-doped and pristine para-hydrogen clusters at a magic size.

Main Methods:

  • Utilized reptation quantum Monte Carlo simulations.
  • Calculated multipole dynamical correlations.
  • Analyzed small clusters of para-hydrogen molecules (pH2), including those doped with carbon monoxide (CO).

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Main Results:

  • A new criterion based on multipole dynamical correlations was established.
  • Para-hydrogen clusters of size twelve (magic size) were studied.
  • CO@(pH2)12 exhibited rigid, crystalline behavior.
  • (pH2)13 displayed superfluid or supersolid characteristics.

Conclusions:

  • The new criterion effectively distinguishes between freezing and melting-like behaviors.
  • Geometric similarity does not guarantee similar phase behavior in quantum clusters.
  • Doping with CO significantly alters the phase behavior of para-hydrogen clusters, inducing rigidity.