Two-State Structure Of Nanometer-Sized Cu Particles

Molecular dynamics simulations have been employed to investigate the static and dynamic properties of unsupported spherical Cu particles with size ranging between 1 and 10 nm. The potential energy, the structural arrangement, and the mobility of atomic species were studied for each nanometer-sized particle within the temperature range between 300 K and the melting point. Two distinct regions, namely an internal domain and a surface layer, can be identified within each nanoparticle on the basis of the radial profiles of such quantities. The atomic species belonging to the interior of the particle display a bulk-like behavior. By contrast, the surface layer is characterized by an excess potential energy associated with a disordered structure. At relatively low temperatures, the surface atoms possess structural and energetic features intermediate between the ones of a superheated bulk solid and of an undercooled bulk liquid. Pre-melting processes at the surface are also evident at temperatures close to the melting point. The nanometer-sized particles can be thus regarded as heterogeneous two-state systems consisting of roughly distinguishable bulk-like and surface regions.