THE MELTING TRANSITION OF NI-7 AND NI7H AS MODELED BY A SEMIEMPIRICALPOTENTIAL

A systematic investigation of the melting properties of Ni-7 and Ni7H is presented. Classical Monte Carlo simulation methods modified by j-w alking are used. Melting takes place at 100 +/- 20 K and the heat capa city peak is similar to 400 K wide for both systems. Using structural comparison techniques, quantitative isomer distributions as function o f temperature are determined without quenching. The addition of one at om of hydrogen does not visibly increase the 'mobility' of the finite nickel substrate. (C) 1998 Published by Elsevier Science B.V. All righ ts reserved.