Computer Simulation Study of Adsorption Processes of C20@Cn and C60@Cn (n=1-5) Carbon Clusters on Reconstructed Silicon Si(001) Surface

In today's nanotechnology field, one of the requirements of the current direction is the ability of carbon nanostructures to have a strong bond with the substrate surface among the materials formed by the interaction of different substrates with the surface of various substrates. The study and identification of new structures with similar properties is one of the problems facing modern theoretical research. The current research work was carried out as one of the solutions to the above-mentioned problems, in which the adsorption of fullerene molecules on silicon substrates using the molecular dynamics (MD) method is a continuation of our work on the adsorption of fullerene C20 and C60 molecules on the surface of silicon Si(001) reconstructed by Cn (n=1-5) carbon clusters was simulated using the open source LAMMPS package based on the molecular dynamics method. Using the Tersoff interatomic potential, the interactions between the atoms of the substrate, Cn cluster, and fullerene molecules were expressed, and the adsorption energies of C20@Cn and C60@Cn carbon clusters, the length and nature of Si-C bonds, as well as stable adsorption states in trench and dimer rows were determined.