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The barriers for boundary crossing are also evaluated in order study the interconversion of exo- and endohedral complexes. Doping of alkali metal significantly influences the properties of nanocages. HOMO-LUMO (H-L) gap is reduced significantly whereas hyperpolarizability is increased several orders of magnitude. The NLO response of exohedrally doped complexes is higher than the corresponding endohedral complexes, which is in mark contradiction with the behavior of phosphide or nitride nanocages. The highest first hyperpolarizability of
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