Abstract
The smallest fullerene C20 with positive electron affinity is considered to be a new organic nano-electronic material. The binding structures and electronic states of lithium ions and atoms (Li+ and Li) trapped on the surface of C20 have been investigated by means of density functional theory (DFT) calculation to elucidate the nature of their interaction. It was found that a Li+ can bind to only one site of C20. This is, specifically, on top of the site where Li+ binds to the carbon atom of C20. On the other hand, in the case of a Li atom, two structures were obtained besides the on-top structure. One was pentagonal structure which included a Li atom on a five-membered ring of C20. The other was a triangular structure in which the Li atom bind to the the carbon–carbon bond of C20. Finally, the nature of the interactions between Li ions or atoms and the C20 cluster was discussed on the basis of theoretical results.
Highlights
The diameter of the thinnest carbon nanotube synthesized is 4 Å, and its tip is expected to have a structure similar to that of a C20 fullerene [1]
The transition state when changing from the the on-top on-top structure tothe thetriangular triangular structure is transition states (TSs)-1, and the transition state when changing from the structure to structure is TS-1, and the transition state when changing from the pentagonal pentagonal to the triangular structure is TS-2
The interaction between C20 and Li+ ions and Li atoms were investigated by density functional theory
Summary
The diameter of the thinnest carbon nanotube synthesized is 4 Å, and its tip is expected to have a structure similar to that of a C20 fullerene [1]. It is well known that alkali metal-doped nanostructures are promising for technical applications such as gas storage and the mobilization of small organic molecules [11,12]. For these reasons, it is important to know the exact structure and electronic properties of the systems interacting with alkali metals. This study revealed two transition states (TSs) ion diffusion. In this study,theory the interactions of Li+their ions binding and Li atoms with density functional (DFT) to clarify site and TS.C20 were investigated by means of density functional theory (DFT) to clarify their binding site and TS
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