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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes
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Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes

机译：内面碱金属富勒烯金属插入途径的理论见解

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摘要

We have investigated the mechanism of alkali metal incorporation into C60 fullerene by density functional theory (DFT) at the UB3LYP/6-31G* level of theory. Calculations were performed to study the insertion pathways of Li ~+, Na~+, and K~+ through six- or five-membered rings of fullerene, and the computed energy barriers of metal ion insertion are compared with the available experimental data. Between the two possible insertion pathways, metal ion insertion through [2 + 2 + 2] ring opening of the six-membered ring is found to be more favored than the insertion through the ring opening of the five-membered ring. The size of the ring openings generated by the three metal ions is likely to be correlated with their ionic size, which shows the smallest opening for Li~+ and the largest for K~+ cation. The insertion energy barriers of the ions are found to be increased in the order of Li~+ < Na~+ < K~+ in line with the experimental results. The ring opening made by breaking of C-C bonds during the metal ion insertion in six- or five-membered rings can cause the ring to be rearranged and convert back into a closed fullerene cage to form a stable endohedral metal-fullerene complex.
机译：我们已经在UB3LYP / 6-31G *理论水平上通过密度泛函理论（DFT）研究了碱金属掺入C60富勒烯的机理。通过计算研究了Li〜+，Na〜+和K〜+通过六元或五元富勒烯环的插入途径，并将计算出的金属离子插入的能垒与现有的实验数据进行了比较。在两个可能的插入路径之间，发现金属离子通过六元环的[2 + 2 + 2]环开口插入比通过五元环的环开口插入更有利。由三种金属离子产生的开环的大小可能与它们的离子大小相关，这显示出Li〜+的最小开口和K〜+阳离子的最大开口。发现离子的插入能垒按Li〜+

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