Charge-Transfer Salts of Endohedral Fullerene-Superalkali F@C60-NX4 (X =Li, Na, K): Stable Structure

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  In our previous work, it was found that a new type of endohedral metallofullerene-superhalogen compound, Li@C60-BX4 (X =F, C1, Br), with considerable stabilities can exhibit pretty large NLO responses which offers a promising way of designing high performance NLO materials based on superatom systems.In present paper, its counterparts, the endohedral fullerene-superalkali compounds, F@C60-NX4 (X=Li, Na, K), istheoretically investigated by using the density functional theory.
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