title: Second-order NLO responses of two-cavity inorganic electrides Lin@B20H26(n = 1, 2): evolutions with increasing excess electron number and various B-B connection sites of B20H26.
abstract: Confining excess electrons in a specific space is an effective strategy to design nonlinear optical (NLO) molecules. The complexants with excess electrons are usually organic compounds, but these compounds are thermally unstable and thus hardly meet the processing requirements of NLO materials. To obtain better thermostability and NLO response molecules, in this work, inorganic compounds of B20H26isomers containing two cavities were proposed. With the two included cavities, B20H26can be doped by one or two Li atoms to form electrides of Li@B20H26and Li2@B20H26. These electrides show larger NLO responses, with respect to the corresponding undoped complexant of B20H26. Particularly, Li2@B20H26has the largest β0value of 108 846 a.u. (MP2/6-31+G(d) level) that is 850 times as large as that of corresponding B20H26. Moreover, the change of β0values with excess electron number is remarkable for two of the isomers, and differences between the β0values among those isomers are also significant owing to various B-B connection sites between the two cavities. Therefore, the present inorganic electrides have not only better performance due to the magnitude of their β0values but also better behavior on the molecular-level modulation of NLO.
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, Xinxiang, Henan 453007, China. zgs@htu.edu.cn and Institution of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China. qiuyq466@nenu.edu.cn.
authors.forename: Nana
authors.identifier: http://orcid.org/0000-0003-3225-9554
authors.initials: N
authors.lastname: Ma
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, Xinxiang, Henan 453007, China. zgs@htu.edu.cn.
authors.forename: Jinjin
authors.initials: J
authors.lastname: Gong
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, Xinxiang, Henan 453007, China. zgs@htu.edu.cn.
authors.forename: Shujun
authors.initials: S
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, Xinxiang, Henan 453007, China. zgs@htu.edu.cn.
authors.forename: Jie
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institution of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China. qiuyq466@nenu.edu.cn.
authors.forename: Yongqing
authors.initials: Y
authors.lastname: Qiu
authors.affiliation: School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, Xinxiang, Henan 453007, China. zgs@htu.edu.cn.
authors.forename: Guisheng
authors.initials: G
authors.lastname: Zhang