Single-crystal structure of C₆₀at 300 K. Evidence for the presence of oxygen in a statically disordered model

Abstract

The structure of solvent-free single crystals of sublimed c6, has been analysed at 300 K by X-ray diffraction. A unique solution of atom coordinates gave a satisfactory agreement with the intensity data. This indicates that the c 6 0 balls exhibit a time-averaged preferred position in the crystals which are, however, heavily affected by rotational disorder. The structure reveals the truncated icosahedral molecular shape with two sets of carboncarbon bond distances. Contour plots indicate the anisotropic distribution of electron density within the almost perfectly spherical shell of the molecule. The analytically pure crystals contained an impurity of molecular oxygen located statistically over some hexagons of each 'buckyball ' resulting in a limiting stoichiometry of c60 O2.

Study of oxygen-C 60 compound formation by NEXAFS and RIXS

“…TDS measurements in Ref. [17] using labelled 18 O 2 support the view that dissociation is not taking place, suggesting that the limiting stoichiometry of the C 60 O x (without cage breaking) is x = 2, which corresponds to six O 2 molecules adjacent to a C 60 . This agrees with the NMR results in Refs.…”

Characterization of the intercalateC60(CO2)James1, Kennedy2, Elcombe3 et al. 1998Phys. Rev. B194170View full textAdd to dashboardCite

“…1-5͒ and molecular gases (H 2 and O 2 ). [6][7][8][9] The intercalation of CO into solid C 60 has also recently been reported. 10 Solid C 60 is composed of C 60 molecules held together in a face-centered cubic ͑fcc͒ array by van der Waals forces, which at room temperature are insufficient to prevent free rotation of the C 60 molecules.…”

C60: A host lattice for the intercalation of oxygen?

“…Regarding the chemical reactivity of C6o it is important to state that there are two different types of bonds in the C6o molecule which differ in their bondlengths as shown by single crystal structural data collected at room temperature [6]. A short bond of 134 pm was found between two adjacent six-membered rings and a longer one of 142 pm located between a five-and a six-membered ring.…”

“…For the case of C60 not only adsorption but mainly intercalation of oxygen molecules into the octahedral voids of the fcc lattice occurs as shown by NMR [5]. The orientation of the intercalated oxygen molecules with respect to a single C6o molecule was determined by X-ray analysis of single crystals being exposed to air for a sufficiently long time [6]. It was found that the intercalated oxygen molecules are located above those hexagons of the C6o molecules which are facing the octahedral voids of the C60 lattice.…”