The melting transition of Ni7 and Ni7H as modeled by a semi-empirical potential

A systematic investigation of the melting properties of Ni7 and Ni7H is presented. Classical Monte Carlo simulation methods modified by j-walking are used. Melting takes place at 100 ± 20 K and the heat capacity peak is ∼400 K wide for both systems. Using structural comparison techniques, quantitative isomer distributions as function of temperature are determined without quenching. The addition of one atom of hydrogen does not visibly increase the `mobilityʹ of the finite nickel substrate.