It was established that in n(SiC)₁₂ agglomerates separate nanoclusters have a distance from each other of 3.5-4.0 Å. The increasing of (SiC)₁₂ amounts in n(SiC)₁₂ leads to the raising of both electron-donor and electron-acceptor properties of the formed agglomerates; comparison of the E_HOMO and E_LUMO values indicates their clearly expressed electron-acceptor nature. It should be noted that with increasing degree of aggregation (n = 2, 3, 4), the energies of n(SiС)₁₂ formation (∆Е_n = Е(n(SiС)₁₂) – n*Е((SiС)₁₂)) is also increasing and are -0.2209 eV, -0.56215 eV and -0.95091 eV for n = 2, 3, and 4 respectively. Such results are correlated with raising of a number of interaction contacts and are controlled by the entropy factor.

The changing of E_LUMO with increasing of the aggregation degree leads to the raising of electron affinity in the n(SiC)₁₂ system. It was found that at lithiation process of the dimer 2(SiC)₁₂ composites the new 2(SiC)₁₂Li_{p=0,12,24,36,44} are formed, in which the positive charges are concentrated on lithium atoms (Fig. 5). At further increasing of p negative charges appear on some lithium atoms, indicating the formation of a metallic phase in the Lip subsystem.