アルミン酸カルシウムガラスにおける溶媒和電子の形成を促すかご状構造

抄録

We have constructed structural models of CaO-Al₂O₃ glasses using combined density functional theory-reverse Monte Carlo simulations and obtained structures that reproduce experimental data（X-ray and neutron diffraction, EXAFS）. The O-Ca and O-Al coordination numbers are similar in the eutectic 64 mol％ CaO（64CaO）glass［comparable to 12CaO･7Al₂O₃（C12A7）］, and the glass structure comprises a topologically disordered cage network with large-sized rings. Analysis of the electronic structure reveals that the lowest unoccupied molecular orbitals occur in cavity sites, suggesting that the C12A7 electride glass can host solvated electrons. Calculations of 64CaO glass structures with few subtracted oxygen atoms confirm this observation.