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Alkalides possess enhanced nonlinear optical (NLO) responses due tolocalization of excess electrons on alkali metals. We have proposed a new classof alkalides by sandwiching alkali atoms (M) between two Li3O superalkaliclusters at MP2/6-311++G(d,p) level. We notice a competition between alkalidecharacteristics and NLO properties in OLi3-M-Li3O (M=Li, Na and K) isomers. Forinstance, the atomic charge on M (qM) in D2h structure is -0.58e for M=Li andits first static mean hyperpolarizablity (\b{eta}o) is 1 a.u., but in C2vstructure, qM=-0.12e and \b{eta}o= 3.4*103 a.u. More interestingly, the\b{eta}o value for M=K (C2v) increases to 1.9*104 a.u. in which qM=0.24e. Thesefindings may provide new insights into the design of alkalides, an unusualclass of salts and consequently, lead to further researches in this direction.

Competition between Alkalide Characteristics and Nonlinear Optical Properties in OLi3-M-Li3O (M=Li, Na and K) Complexes