Effect of size on bulk and surface cohesion energy of metallic nano-particles

Abstract

The knowledge of nano-material properties not only helps us to understand the extremebehaviour of small-scale materials better (expected to be different from what we observefrom their bulk value) but also helps us to analyse and design new advanced functionalizedmaterials through different nano technologies. Among these fundamental properties,the cohesion (binding) energy mainly describes most behaviours of materials indifferent environments. In this work, we discuss this fundamental property through anano-thermodynamical approach using two algorithms, where in the first approach the sizedependence of the inner (bulk) cohesion energy is studied, and in the second approach thesurface cohesion energy is considered too. The results, which are presented througha computational demonstration (for four different metals: Al, Ga, W and Ag),can be compared with some experimental values for W metallic nano-particles.