The discrete variational Xα method has been conducted to elucidate the formation of a heterobridging bond
(HBB), Ca−O−Si, when a Si−O pendant bond of SiO2 comes close to the Ca atom on the surface of calcium
oxide or hydroxide. A decrease in the coordination number for Ca in CaO or Ca(OH)2 increases the electron
population density (PD) between Ca and O, and decreases the PD between Si and O. These simultaneous
changes in PD favor the formation and stabilization of a Ca−O−Si HBB. The calculated results agree well
with the experimental observation of precursor formation toward calcium silicate during milling of a mixture
of Ca(OH)2 and SiO2.
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