On the Size Dependences of the Metallic Nanoparticle Evaporation and Sublimation Heats: Thermodynamics and Atomistic Modeling

Resumo

Size dependences of the nanocrystal sublimation and the evaporation heats of the corresponding nanodrops are investigated using the isothermal molecular dynamics and the tight-binding potential (on examples of Ni and Au nanoparticles). Results of computer simulation demonstrating linear dependences of the evaporation and sublimation heats on the particle reciprocal radius are compared with results of thermodynamic calculations as well as with experimental data for bulk phases of the same metals. It has been found that the size dependences of the evaporation and sublimation heats are directly related with the behavior of the size dependence of the melting heat that in its turn correlates with structural transformations in nanoparticles induced by the change of their size. The conclusion is drawn that there is some characteristic nanoparticle size (of the order of 1 nm) at which its crystal and liquid states become indistinguishable.