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In this paper, the encapsulation of lithium atoms in spherical fullerenes of varying sizes is investigated. The 6–12 Lennard–Jones potential function and the continuum approximation, in which it is assumed that the atoms can be replaced with a uniform distribution across the surface of the molecules, are exploited to model the interaction energies...
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... the main advantage of the method used here is the derivation of analytical expressions from which the numerical solutions for various physical scenarios might be readily determined. As demonstrated in Figure 1, the encapsulation of lithium atoms inside C N fullerenes is investigated; the major target of this study is an optimal fullerene that requires minimal energy for the storage of a lithium atom inside the fullerene.The interactions of Li atoms inside fullerene molecules are determined mathematically by adopting the Lennard-Jones (LJ) function together with the continuum approximation, which can be used to approximate the vdW interactions between lithium atoms and fullerenes. ...
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The remaining p orbitals of carbon atoms form some conjugated systems, such as fullerenes. The non-parallel p orbitals of fullerene conjugated systems dominate their stability. In this work, a model is proposed with a good correlation between model outputs and relative energies of fullerenes. The model is built from the extended Hückel molecular or...
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... In conclusion, the results are obvious that the BNNT and CNT are attractive candidates for Li atom encapsulation, and the best nanotubes are the BNNTs as the interaction between the Li atom and BNNT is slightly stronger than that between the Li atom and CNTs as the former gives the lowest minimum energy. We note that our approach can be used to investigate the interactions between the metal atoms with different types of nanotubes and nanomaterials such as fullerenes (see, for example, [30]). ...
Lithium storage and capture are of particular importance for the development of new technology in electric vehicles and portable electronics. Nanotubes (NTs) are among many porous nanomaterials offered as potential candidates for lithium storage. In this paper, we adopt a continuum approach together with the Lennard–Jones function to determine the minimum interaction energies for lithium atoms in boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs). By minimizing the interaction energies, we may obtain the preferred type and size of the nanotubes to encapsulate the lithium atoms. The results showed that BNNTs and CNTs are attractive candidates for lithium atom encapsulation, and the optimal nanotube to enclose lithium is the BNNT with a radius equal to 3.4 Å, and corresponding (5, 5) armchair nanotubes and (9, 0) zigzag nanotubes, where the minimum energy is obtained. The present computations observed that both nanotubes are promising candidates for lithium intercalation materials suitable for battery applications.
