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Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties
By do** the model complexant N3H3 with one or two lithium atoms, the geometrical and electronic structures as well as static electric properties of the resulting Li(N3H3), (N3H3)Li’ and Li(N3H3)Li’ complexes ca...