DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms

Abstract

Abstract:The smallest fullerene C 20 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 C 20 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 C 20 . This is, specifically, on top of the site where Li + binds to the carbon atom of C 20 . 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 C 20 . The other was a triangular structure in which the Li atom bind to the the carbon-carbon bond of C 20 . Finally, the nature of the interactions between Li ions or atoms and the C 20 cluster was discussed on the basis of theoretical results.

Effect of curvature on the mono-methylation of carbon belt surfaces using density functional theory

“…To verify the validity of the calculation theory, the E bind values were calculated for several other functionals. 29,40,41) The results are shown in Fig. 3(b), as well as Tables SII and SIII, together with the values obtained from the calculation of CAM-B3LYP/6-311 G(d,p).…”

Dissociation mechanism of a C60-Li+ complex by microscopic hydration: density functional theory study

“…For n = 2, a triangular structure is formed where Li + binds to the center of the C 1 -C 6 bond of C 60 . 42) The distances, R(C 1 -Li) and R(C 1 -C 6 ) are 2.415 and 1.457 Å, respectively. For n = 3, a structure is formed on top where Li + is located on the carbon atom.…”

Fullerenes, carbon nanotubes and graphene as tetrel bond donors and acceptors of electrophiles

“…Kawabata and Tachikawa 134 have examined the complexation of Li + and C 20 . Our investigation shows that the attack of the electrophile Li + on the nucleophilic gates of the C 20 fullerene system is very similar to the cases shown in Fig.…”

“…17d-f are stable local minima, consistent with the corresponding conformers reported for the Li + ⋯C 20 system. 134 The complexes C 20 ⋯H-X (X = F, Cl, and Br) and C 20 ⋯H 2 O were also reported at the MP2/6-31+G*//B3LYP/6-31G* level of theory; two types of interactions were found: (i) very weak X-H⋯π H-bond interactions and (ii) long range van der Waals interactions of the H-X⋯C type. 135 The surface reactivity of C 20 for the adsorption of hydrogen (including molecular H 2 ) has been reported elsewhere.…”