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Penetrating Probability and Cross Section of the Li+-C60 Encapsulation Process through an Ab Initio Molecular Dynamics Investigation

Abstract

The endohedral complex system of Li+-C60 has been shown to possess interesting featured applications in photovoltaics, supramolecular chemistry, and functionalized materials. In this study, we perform a theoretical investigation of Li+ encapsulation within a C60 cage by employing an ab initio molecular dynamics approach. The Li+ cation is positioned 9 Å away from the C60 center of mass, and fired toward a randomized spot in a six-membered ring with a certain level of inletting energy, which is 7.5 eV, 9 eV, 12 eV, or 15 eV. In total, 2,000 samples of MD trajectories are investigated. Our statistical results yield penetrating probability in the range of 0.8% to 15.6% with respect to the above inletting energy, while the cross section ranges from 0.006 Å2 to 0.123 Å2. Moreover, we observe that the penetrating probability exhibits direct proportion to inletting energy. Hence, we can determine the minimum required inletting energy for reaction occurrence as 6.6 eV. Overall, it seems difficult for Li+ to penetrate through the sp2-carbon wall, because very high inletting energy is required to open the entrance. At the same time, Li+ must approach closely to the center of a six-membered ring to enhance penetration probability.

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Publication details

The article was received on 06 Dec 2017, accepted on 08 Feb 2018 and first published on 09 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08174J
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Penetrating Probability and Cross Section of the Li+-C60 Encapsulation Process through an Ab Initio Molecular Dynamics Investigation

    T. Ho, Y. Kawazoe and H. M. Le, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08174J

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