title: A theoretical study on superalkali-doped nanocages: unique inorganic electrides with high stability, deep-ultraviolet transparency, and a considerable nonlinear optical response.
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.
authors.affiliation: Faculty of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China. cyli65@126.com.
authors.forename: Wei-Ming
authors.initials: WM
authors.lastname: Sun
authors.affiliation: Medical Technology and Engineering College, Fujian Medical University, Fuzhou 350004, Fujian, People's Republic of China.
authors.forename: Xiang-Hui
authors.initials: XH
authors.lastname: Li
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. lzr@jlu.edu.cn.
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. lzr@jlu.edu.cn.
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. lzr@jlu.edu.cn.
authors.forename: Hui-Min
authors.initials: HM
authors.lastname: He
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. lzr@jlu.edu.cn.
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li
authors.affiliation: Faculty of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China. cyli65@126.com.
authors.forename: Jing-Hua
authors.initials: JH
authors.lastname: Chen
authors.affiliation: Faculty of Pharmacy, Fujian Medical University, Fuzhou 350108, People's Republic of China. cyli65@126.com.
authors.forename: Chun-Yan
authors.initials: CY
authors.lastname: Li