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.