A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure
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DOI: 10.1002/jcc.24796
Abstract: 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… read more here.
Keywords: investigation doping; si12c12; superalkali triggering; theoretical investigation ... See more keywords