【摘 要】
：
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
【机 构】
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College of Chemistry and Chemical Engineering, Qiqihar University, Qiqihar 161006, P.R.China
【出 处】
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第十二届全国计算(机)化学学术会议
论文部分内容阅读
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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