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Stability and Nonlinear Optical Response of Alkalides that Contain a Completely Encapsulated Superalkali Cluster
Author(s) -
Sun WeiMing,
Li Ying,
Li XiangHui,
Wu Di,
He HuiMin,
Li ChunYan,
Chen JingHua,
Li ZhiRu
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600389
Subject(s) - alkali metal , density functional theory , cluster (spacecraft) , nonlinear optical , chemistry , chemical physics , crystallography , computational chemistry , stability (learning theory) , superatom , metal , nonlinear system , physics , organic chemistry , quantum mechanics , machine learning , computer science , programming language
Guided by density functional theory (DFT) computations, a new series of superalkali‐based alkalides, namely FLi 2 + (aza222)K − , OLi 3 + (aza222)K − , NLi 4 + (aza222)K − , and Li 3 + (aza222)K − were designed with various superalkali clusters embedded into an aza222 cage‐complexant. These species possess diverse isomeric structures in which the encapsulated superalkalis preserve their identities and behave as alkali metal atoms. The results show that these novel alkalides possess larger complexation energies and enhanced hyperpolarizabilities ( β 0 ) compared with alkali‐metal‐based and previous superalkali‐based clusters. Especially, a prominent structural dependence of β 0 is observed for these studied compounds. Hence, the geometric factors that affect the nonlinear optical (NLO) response of such alkalides is elucidated in detail in this work. This study not only provides novel candidates for alkalides, it also offers an effective way to enhance the NLO response and stability of alkalides.