Methods
The quantum-chemical investigation of the electronic structure of
SinCm clusters where
Si12Cm=0,2,4,6,8,10,12 has been examined
via semi-empirical method PM7 (МОРАС 2012 15.077W 64ITS
programe).29 The spatial structures of clusters Sin
were borrowed from 30 and have a good correlation with
the most stable isomers of the Sin nanoclusters, that have been obtained
by ab initio methods. 24, 31, 32
The starting coordinates of lithium atoms in the
(SiC)12Lip nanocomposites were
determined by the method of molecular mechanics using НyperChem7-ММ that
adequately describes whole electrostatic and non-specific interactions
between the host-guest clusters. For all the nanosystems studied, the
electronic structure, optimized geometric structure, atomic net charge
densities (ρ), the energy values for the frontier molecular orbitals
(highest occupied EHOMO and lowest unoccupied
ELUMO), and the changes in the clusters volume at the
lithium/delithium process were calculated.