Accurate melting temperatures for Ne nanoclusters and bulk from an effective two-body potential via molecular dynamics simulations

• A new quantum and many-body corrected potential has been used for solid neon.
• Melting temperatures for Ne nanoclusters and bulk simulated using the new potential.
• The new model improves the classical two-body results better than an ab initio model.

We have calculated the melting temperatures for Ne nanoclusters and bulk solid using two-body Hartree–Fock dispersion (HFD)-like potential by molecular dynamics simulations. To take quantum and many-body forces into account, a new simple and accurate empirical expression is used with the HFD-like potential without requiring expensive calculations. The results indicate that our effective HFD-like potential improves the prediction of the classical two-body results to get better agreement with experiment than an ab initio model.

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