SIMULATION OF STRUCTURE, DYNAMICS AND ELECTRON DIFFRACTION PATTERNS OF HETEROGENEOUS CLUSTERS Arm(N2) BY

The nitrogen-argon system provides a useful paradigm for studying segre-gation and mixing behavior in heterogeneous clusters. Using three realistic pair potentials corresponding to argon-argon, nitrogen-nitrogen and argon-nitrogen in-teractions, the structures and thermodynamics of Arm (N2), clusters are investi-gated. Comparison of these results to previous simulation results on neat argon and nitrogen clusters is made. The initial focus of the study is the series of thirteen particle clusters of Arm(N2)13-m (0 5 m 5 13); molecular dynamics in the microcanonical ensemble is the principle simulation tool. The icosahedral nitrogen-argon clusters display systematic changes in energetics when argon is substituted by nitrogen in the cen