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Title: Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes
Authors: Malani, Hema
Zhang, Dawei
Keywords: DRNTU::Science::Chemistry
Issue Date: 2013
Source: Malani, H., & Zhang, D. (2013). Theoretical insight for the metal insertion pathway of endohedral alkali metal fullerenes. The journal of physical chemistry A, 117(16), 3521-3528.
Series/Report no.: The journal of physical chemistry A
Abstract: 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.
DOI: 10.1021/jp4007697
Rights: © 2013 American Chemical Society
Fulltext Permission: none
Fulltext Availability: No Fulltext
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