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.

通过量子化学研究，研究了Si / C类富勒烯结构纳米复合材料（碳含量约30％）的锂化/脱锂过程。这种系统的理论比容量值为3051 mA * H * g ^-1，对于锂离子电池非常有吸引力。而且，已经表明，纳米复合材料中的充电/放电过程几乎不影响体积变化，该体积变化导致基于Si / C复合材料的负极材料特性的改善。由n（SiC）_12的缔合凝聚体形成的电极纳米复合材料也不应具有体积变形的破坏作用。结果，保留了这种电极材料的高度稳定的定性电化学特性，并且可以观察到充电/放电循环次数的显着增加。