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Updated: Mar 23, 2026

Molten-Salt Synthesis of Complex Metal Oxide Nanoparticles
Published on: October 27, 2018
A theoretical study on superalkali-doped nanocages: unique inorganic electrides with high stability, deep-ultraviolet
Wei-Ming Sun1, Xiang-Hui Li2, Di Wu3
1Faculty of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China. cyli65@126.com.
Abstract:
By doping an Al12N12 nanocage with superalkali Li3O, a series of Li3O@Al12N12 compounds were theoretically designed and investigated for the first time. Computational results reveal that these species contain diffuse excess electrons, and thus can be regarded as inorganic electrides of a new type. As expected, these proposed electrides possess considerable first hyperpolarizabilities (β0) up to 1.86 × 10(7) au. In particular, the lowest-energy Li3O@Al12N12 exhibits high stability and excellent deep-ultraviolet transparency. Moreover, the effects of superalkali and nanocage subunits on the NLO responses of M3O@Al12N12 (M = Li, Na, K) and Li3O@X12Y12 (X = B, Al; Y = N, P) are systemically investigated. Results show that the respective substitution of Na3O and B12P12 for Li3O and Al12N12 can bring a larger β0 for such electrides. This study may be significant in terms of providing an effective strategy to design thermally stable inorganic electrides as potential high-performance NLO molecules.
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