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Computational Studies of Li@C60

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Endohedral Lithium-containing Fullerenes

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Abstract

Molecular dynamics simulations have been carried out to understand the mechanism of encapsulating the Li atom into the C60 cage. The results suggest that when Li+ collides at the center of the 6-membered rings of \({{\text{C}}_{60}}^{ - }\), the Li+ ion passes through the 6-membered rings and becomes trapped in the C60 cage. From the early period of endohedral metallofullerenes research, structural optimization of Li@C60 was performed and its electronic structures were investigated. In these theoretical studies, various calculation conditions such as a kind of inner ion were changed to understand this material further. Theoretical calculations predicted some properties of Li+@C60, such as an upfield chemical shift in 7Li NMR and absorption in the terahertz region due to the motion of the inner Li+. The interactions of Li+@C60 with nucleobases, corannulene, and [10]cycloparaphenylene were examined in computational studies to estimate the binding characteristics in these complexes. The Diels–Alder reaction of Li+@C60 with cyclopentadiene was studied by density functional theory calculations, suggesting roles of various inner ions and counter anions.

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Authors and Affiliations

  1. University of Science and Technology of China, Hefei, China

    Yutaka Matsuo

  2. The University of Tokyo, Tokyo, Japan

    Hiroshi Okada

  3. Northeast Normal University, Changchun, China

    Hiroshi Ueno

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  1. Yutaka Matsuo
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  2. Hiroshi Okada
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  3. Hiroshi Ueno
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Correspondence to Yutaka Matsuo .

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© 2017 Springer Nature Singapore Pte Ltd

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Matsuo, Y., Okada, H., Ueno, H. (2017). Computational Studies of Li@C60 . In: Endohedral Lithium-containing Fullerenes. Springer, Singapore. https://doi.org/10.1007/978-981-10-5004-6_8

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