Molecular dynamics simulation of a graphite-supported copper nanocluster: thermodynamic properties and gas adsorption.

Molecular dynamics simulations were conducted for a cubic Cu cluster supported on a graphite bilayer. The Sutten–Chen and Lennard–Jones potentials were used for metal–metal and metal–graphite interactions, respectively. Heating and cooling processes were performed by NVT simulations at different temperatures in the range 200 to 1800 K. The melting point was identified on the basis of caloric and heat capacity curves. The calculated melting point was 770 K, far below the bulk melting point of crystalline copper. Several phenomena such as the appearance of a hysteresis (irreversibility) in caloric curves, surface melting, and cluster-induced surface wetting were justified from the results. The simulation of cluster in the presence of gas atmosphere showed that the CO gas is adsorbed more than H2 and it has a greater impact on the cluster's structure. [ABSTRACT FROM AUTHOR]