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In this work, we designed a series of superalkali‐doped Si12C12 nanocage M3O@Si12C12 (M = Li, Na, K) with donor–acceptor framework. Density functional theory calculations demonstrated that the HOMO–LUMO gap of the complexes conspicuously narrowed with increase of atomic number of the alkali metal, the value decreased from 5.452 eV of pure Si12C12 nanocage to 3.750, 2.984, and 2.634 eV of Li3O@Si12...
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