Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites. Figure 2. Structure of the Si12Cm=0,2,4,6,8,10,12 nanocomposites.
Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters Table 1. Calculated binding energies (Ebind, eV), energy values for the frontier molecular orbitals (EHOMO and ELUMO, eV), band gaps (∆Е, eV), volumes of the Si/C matrix (V, Ǻ3) and its changing (∆V=VSi12Cm- VSi12, %) and concentration of carbon atoms (C, %) of the Si/C nanoclusters
Cluster Еbind, eV ЕHUMO, eV ЕLUMO, eV ∆Е, eV V, Ǻ3 ∆V, Ǻ3 С, % С, %
Si 12 -1193.71781 -9.447 -5.104 4,343 351.92 0.00 0,00 0,00
Si12 C2 -1445.82661 -8.129 -3.171 4,958 375,04 7.18 6,65 6,65
Si12C4 -1689.04597 -8.876 -3.488 5,388 394.64 8.29 12,47 12,47
Si12C6 -1938.05776 -8.901 -3.339 5,562 421.21 14.08 17,62 17,62
Si12C8 -2185.03872 -8.837 -3.028 5,809 446.54 19.28 22,19 22,19
Si12C10 -2431.81917 -8,819 -2.569 6,250 466.01 21.15 26,27 26,27
Si12C12 -2681.43996 -8.867 -2.191 6,676 484.41 25.29 29,96 29,96