Size-dependent melting phenomena in silver metal nanoclusters using molecular dynamics simulations

MP Samantaray and SS Sarangi, INDIAN JOURNAL OF PHYSICS, 96, 2285-2292 (2022).

DOI: 10.1007/s12648-021-02144-8

Metallic nanoclusters have attracted significant amount of attention because of their unique physical, catalytic, thermal and electronic properties as well as their tremendous potential for technological applications. In this study, we have investigated melting phenomena of silver metal nanoclusters (AgN) with N = 108 up to 4000 atoms using molecular dynamics simulations with the modified embedded atomic method potential parameters. The variation of the internal energies, mean square displacements, diffusion coefficients, radial distribution functions and specific heats of the nanoclusters are examined as a function of temperature. Characterization of the physical state and determination of melting profile for each nanocluster has been achieved. It is observed that the melting point temperatures of the nanoclusters decreased dramatically with the decrease in cluster size. This size dependency observation of the melting point temperature is consistent with the existing experimental as well as theoretical studies on metal nanoclusters. This study demonstrates the two-state model of phase transition. To validate the potential used, the melting point temperature of bulk silver has also been calculated using the same potential parameters and the result is fairly close to the actual value.

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