Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response
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An intriguing class of excess electron oxacarbon superalkali clusters is explored for nonlinear optical response through density functional theory (DFT) methods at CAM-B3LYP/6-311++G(d,p). These superalkali clusters shows noticeable binding energies per atom (... ...
