Table 5 Interatomic distance Ca–O denoted r (Å), average oxygen’s coordination number of calcium denoted N\(_{\hbox {Ca-}}\) and its distribution in the 0.10CaO–0.90SiO\(_{2}\) glass model related to the size of the nanoparticle (cutoff Ca–O = 3.05 Å).
NP size (number of Ca atoms) | r (Å) | N\(_{\hbox {Ca-}}\) | N-coordinated sites (%) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
\({}_{\mathrm{O}}\) | \({}_{\mathrm{NNO}}\) | \({}_{\mathrm{NBO*}}\) | \({}_{\mathrm{NBO**}}\) | \({}_{\mathrm{BO*}}\) | \({}_{\mathrm{4}}\) | \({}_{\mathrm{5}}\) | \({}_{\mathrm{6}}\) | \({}_{\mathrm{7}}\) | \({}_{\mathrm{8}}\) | \({}_{\mathrm{9}}\) | ||
1 (6.8 %) | 2.21/2.45 | 6.63 | 0.00 | 1.69 | 0.00 | 4.94 | 0.6 | 6.8 | 39.8 | 34.7 | 18.2 | 0.0 |
2-27 (24.0 %) | 2.34 | 6.80 | 0.03 | 0.63 | 2.85 | 3.29 | 0.0 | 6.6 | 31.5 | 40.7 | 18.4 | 2.7 |
28-65 (11.6 %) | 2.33 | 6.98 | 0.03 | 0.41 | 3.82 | 2.72 | 0.2 | 3.8 | 24.4 | 45.7 | 21.2 | 4.7 |
66-125 (12.2 %) | 2.33 | 7.00 | 0.04 | 0.39 | 3.85 | 2.72 | 0.2 | 3.6 | 23.2 | 45.2 | 24.8 | 3.0 |
126+ (45.4 %) | 2.34 | 7.02 | 0.04 | 0.36 | 4.00 | 2.62 | 0.2 | 3.3 | 24.2 | 43.3 | 24.3 | 4.7 |
All | 2.34 | 6.90 | 0.04 | 0.49 | 3.41 | 2.96 | 0.3 | 4.6 | 26.6 | 43.0 | 21.9 | 3.7 |
