THE MELTING TRANSITION OF NI7 AND NI7H AS MODELED BY A SEMI-EMPIRICAL POTENTIAL

Abstract A systematic investigation of the melting properties of Ni 7 and Ni 7 H 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 `mobility' of the finite nickel substrate.