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 EHOMO and ELUMO 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 (∆Еn = 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 ELUMO 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)12Lip=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.