Journal
DALTON TRANSACTIONS
Volume 45, Issue 17, Pages 7500-7509Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6dt00342g
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Funding
- National Natural Science Foundation of China [21173095, 21303066, 21375017, 21573089]
- State Key Development Program for Basic Research of China [2013CB834801]
- Natural Science Foundation of Fujian Province [2016J05032, 2016J01771]
- Natural Science Foundation for Distinguished Young Scholars of Fujian Province [2013J06003]
- Foundation of Fuzhou Science and Technology Bureau [2013-S-122-4]
- Medical Elite Cultivation Program of Fujian, P.R.C [2014-ZQN-ZD-26]
- Academic Foundation for Professor of Fujian Medical University [JS14009]
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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 (beta(0)) up to 1.86 x 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 Li3O and B12P12 for Li3O and Al12N12 can bring a larger beta(0) 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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