Bai Hongcun, Gao Hongfeng, Feng Wei, Zhao Yaping, Wu Yuhua
State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, China.
Nanomaterials (Basel). 2019 Apr 18;9(4):630. doi: 10.3390/nano9040630.
This work reveals first principle results of the endohedral fullerenes made from neutral or charged single atomic lithium (Li or Li) encapsulated in fullerenes with various cage sizes. According to the calculated binding energies, it is found that the encapsulation of a single lithium atom is energetically more favorable than that of lithium cation. Lithium, in both atomic and cationic forms, exhibits a clear tendency to depart from the center in large cages. Interaction effects dominate the whole encapsulation process of lithium to carbon cages. Further, the nature of the interaction between Li (or Li) and carbon cages is discussed based on reduced density gradient, energy decomposition analysis, and charge transfer.
这项工作揭示了由封装在各种笼尺寸富勒烯中的中性或带电单原子锂（Li或Li⁺）制成的内嵌富勒烯的第一性原理结果。根据计算出的结合能，发现单个锂原子的封装在能量上比锂阳离子更有利。锂原子和阳离子形式在大笼子中都表现出明显偏离中心的趋势。相互作用效应主导了锂与碳笼的整个封装过程。此外，基于约化密度梯度、能量分解分析和电荷转移，讨论了Li（或Li⁺）与碳笼之间相互作用的性质。
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