Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling
- Bertoldi, Dalía Surena
- Millán, Emmanuel Nicolás
- Fernandez Guillermet, Armando Jorge
DOIAbstract
The paper presents a thermodynamic study of the melting transition in Au nano-clusters with a number of atoms (N) in the range 103 < N <106 using a Molecular Dynamics (MD) technique. This range of sizes allows an analysis of the relations between the properties of the clusters and macroscopic Au. Four steps in the progress of the transition occurring upon heating are identified on thermodynamic and structural basis, and the corresponding temperature ranges are determined. In particular, the step where most of the transition takes place (the “melting step”) is identified and described in terms of the change in the relative amount of two kinds of atoms, viz., those forming solid phase-like (SPL) aggregates and those in the liquid phase-like (...
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