Abstract
In this work, structural transformation and some thermodynamic processes of sodium nanoclusters were studied using classic molecular dynamics simulation and density functional theory calculation. These sodium nanoclusters cover cuboctahedra, amorphous, and multi-twinned particles ranging from a few nanometers to tens of nanometers in size. The simulation results indicate different stability regions for different structures and small differences of both melting point and boiling point for all types of clusters. Amorphous transition and Frank–Kasp polyhedron transition from the rounded bcc cluster were observed on the ground state, and also surprising heat capacity curves of amorphous clusters under study were found at regions near the melting.
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