Quantum-chemical modelling of the fullerene-type (SiC)12 nanocluster for high-performance lithium-ion batteries

Abstract The lithiation/delithiation processes in Si/C fullerene-like structure nanocomposites (with ~30% of carbon amount) were investigated via quantum-chemical study. The theoretical specific capacity value of such a system is 3051 mA*H*g−1, which is very attractive for use in lithium-ion batteries. Moreover, it was shown that the charge/discharge process in the nanocomposites almost does not affect the volume changes that leads to the improvement of the anode materials characteristics based on Si/C composites. Electrodes formed from associative agglomerates of n(SiC)12 nanocomposites also should not have the destructive effect of volume deformations. As a result, highly stable qualitative electrochemical characteristics of such electrode materials remain and a significant increase in the number charge/discharge cycles could be observed.