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J Phys Chem A. 2007 Oct 18;111(41):10345-52. Epub 2007 Aug 3.

Thermodynamics of atomic clusters using variational quantum hydrodynamics.

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  • 1Department of Chemistry and Center for Materials Chemistry, University of Houston, Houston, Texas 77204, USA.


Small clusters of rare-gas atoms are ideal test cases for studying how quantum delocalization affects both the thermodynamics and the structure of molecular scale systems. In this paper, we use a variational quantum hydrodynamic approach to examine the structure and dynamics of (Ne)n clusters, with n up to 100 atoms, at both T = 0 K and for temperatures spanning the solid-to-liquid transition in bulk Ne. Finite temperature contributions are introduced to the grand potential in the form of an "entropy" potential. One surprising result is the prediction of a negative heat capacity for very small clusters that we attribute to the nonadditive nature of the total free-energy for very small systems.

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