A Study of Low Temperature Heat Capacity Anomalies in Bimetallic Alloy Clusters using J-Walking Monte Carlo Methods

摘要: Heat capacities are calculated as a function of temperature for bimetallic clusters composed six palladium and seven nickel atoms using Monte Carlo techniques both with without J‐walking. By applying simulated annealing strategy, the minimum energy configurations at 0 K identified series interatomic interaction strengths. A significant dependence spatial arrangement on strength Pd–Ni is observed. Calculations heat capacity show presence ‘‘melting’’ coexistence region similar to that observed in pure clusters. For alloy clusters, low anomalies arising from isomerizations reminiscent order–disorder transitions known occur some bulk materials. These observable only when J‐walking algorithm used.