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.