Modeling the Formation of Silicon and Carbon Clusters as a Basis for Creating a New Material for the Negative Electrode of a Lithium-Ion Battery

Numerical modeling of the formation of silicon and carbon clusters during plasma chemical deposition from the gas phase in a mixture of CH4 + SiH4 + Ar has been performed. The calculations were performed using the MD-VASP nonempirical molecular dynamics method in the temperature range of 0–3500 K in the approximation of periodic boundary conditions with the PBE functional and the basis of projected plane waves. It has been found that clusters of silicon and carbon of various structures and compositions can be obtained by plasma chemical synthesis, and their interaction is energetically beneficial. However, the formation of silicon–carbon clusters and films with certain properties will require careful selection of the appropriate temperatures, pressures, and composition of the gas mixture, and the temperature of the substrate to stop the process at the right point.