DEPOSITION OF FULLERITES C60 ON A SOLID SUBSTRATE TO FORM A FILM

Abstract

The use of C60 fullerites to create films on the surface of a solid substrate can be used not only to create coatings, but also to modify the surface layer of the substrate, which from a practical point of view can be in demand in such sectors of the economy as machine and instrument engineering. To analyze the process of formation of fullerite films on the substrate surface, a computer experiment was carried out, but the behavior of not a single fullerite or fullerene, as it was implemented in previous works of the authors, but a significant number of C60 fullerites deposited in the modeling area over a certain time interval and forming a "flow" was modeled. The substrate of the solid was an iron crystal Fe(100). The substrate temperature in the study was kept constant at the following values – 300 K, 700 K, 1150 K. The initial parameters of each individual fullerite were determined stochastically within the specified limits. The software package used to conduct the described computer experiment was – LAMMPS. The interaction of the atoms of the system with each other, during the simulation, was determined by the multiparticle potential (MEAM is a modified submerged atom method). The main result of the conducted computer experiment is that it was possible to simulate the deposition of C60 fullerites with the formation of a film on a solid substrate. The main regularities of the interaction of fullerite as a whole and fullerenes forming it, both with the substrate and with other fullerites forming the film, were revealed. And the analysis of changes in temperature and potential energy of the system, both during the deposition of fullerites and after its completion, allows us to talk about the stability of the resulting fullerite – substrate system.