Surface tensions and stress tensors of liquid and solid clusters by molecular dynamics

Surface tension and pressure (stress) tensors of Lennard-Jones clusters, in the size range 200 ~ 2700 atoms/cluster, formed from evaporating liquid droplets were calculated in a Molecular Dynamics simulation. Icosahedral clusters have a much larger surface tension than decahedral, fcc, and hcp ones, meanwhile asymmetric icosahedral clusters have a lower surface tension. Fcc and hcp clusters have a very small surface tension. Decahedral clusters have a surface tension closer to that of fcc and hcp ones than to that of icosahedral ones, though both icosahedral and decahedral structures have five fold symmetry axis. Binary component clusters have a higher surface tension than single component ones.