To gain more insight into the SinCmnanocomposite structures and their properties we modeled several isomers with m=0,2,4,6,8,10,12 via the sequential introduction of two carbon atoms into the Si12 nanocluster. The result was the stable isomer Si12C12 with four- and six-membered cycles and electron-accepting properties (Fig. 2, Table 1).
Table 1 demonstrates that the introduction of the carbon atoms to the Si matrix leads to the obtaining of the clusters with almost constant changes of volume and binding energies – (22.0 ± 2.7) Ǻ3 and (-248 ± 3) eV, respectively. The final composite has ЕHUMO = -8.867 and ЕLUMO = -2.191 eV, which indicates to a definitely electron-acceptor property of such a structure. The carbon atoms concentration riches 29.96% of the total mass, and the volume of (SiC)12 compared to Si12 is increased by 25.29%.