Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Abstract

An exhaustive search of C 36 H 6 and symmetrical C 36 F 6 isomers based on the cylindrical C 36 fullerene predicts the same D 3h structure to have the lowest energy in each series. Some competitive structures of C 36 H 6 have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C 36 X 6 (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.

The way of stabilizing non‐IPR fullerenes and structural elucidation of C54Cl8

“…The structures of non-IPR fullerene derivatives C 50 Cl 10 12 18 have also been elucidated. Among them, except for C 36 H 6 that tends to form the so-called ''spheriphane'' because of its peculiar electronic structure, [24][25][26] the others have a feature in common: the reactive regions of the non-IPR cages are located at the 5/5 bonds. For example, on the surface of the C 66 , there are two 5/5 bonds with two Sc atoms closely situated thereby 9,19 ; on the surface of the C 68 , there are three 5/5 bonds beside which are three metal atoms 11,35 ; on the surface of the C 72 , there are two 5/5 bonds with two La atoms located proximately 10,21,22 ; the C 50 contains five 5/5 bonds, so there are exactly 10 chlorines bonded exteriorly to them.…”

“…The presently known stabilizing reactions and the attained non-IPR products can fall into two categories (1): endo complexation to achieve endohedral metal fullerenes, [9][10][11][12] and (2) exo addition to achieve exohedral adducts. [13][14][15][16][17] Among these products, the structures of C 50 Cl 10 , [24][25][26] and C 50 Cl 12 18 have also been elucidated, but for a wide range of adducts the structures remain unclear. [15][16][17] For example, using the graphite arc-discharge process modified by introducing a small amount of carbon tetrachloride (CCl 4 ) in the helium atmosphere, Su-Yuan Xie and Lan-Sun Zheng et al have isolated a series of non-IPR chlorofullerenes C 50 Cl 10 , C 54 Cl 8 , and C 56 Cl 10 , etc.…”

Density-functional-based molecular-dynamics simulations of molten salts

“…Therefore, following a previous parametrization of F-F interaction, 59 the repulsive Cl-Cl potential has been generated from calculations on the Cl 2 molecule. Therefore, following a previous parametrization of F-F interaction, 59 the repulsive Cl-Cl potential has been generated from calculations on the Cl 2 molecule.…”

Hydrogen on and in carbon nanostructures

“…Shortly after their synthesis, the structure and the energetics of hydrofullerenes were studied theoretically [8]. The possibility of the existence of hydrofullerenes for C n (n<60) has been discussed, especially in connection with the C 36 fullerene [9]. Hydrofullerenes were recently discussed also in connection with the possible ferromagnetism in fullerene phases [10].…”