The synthesis, isolation and preliminary characterization of all-carbon [60]fullerene dimers C 121 and C 122 are reported.

A proton exchange membrane fuel cell is an energy device in which chemical energy is directly converted into electric energy through the oxygen reduction reaction (ORR). In this work, we have performed first-principles density functional theory calculations for the ORR of FeN4 center embeded in graphene (Gr) and carbon nanotube (CNT) to investigate reaction dynamics. At the beginning of reaction, an O2 molecule is adsorbed on the center with the end-on bent geometry and an electron of the Fe atom is transferred to the O2 molecule (Fe(3dz2)−O2(1πga)). The successive adsorption of two hydrogen atoms generates a water molecule which immediately dissociates from the surface. The remaining oxygen atom on the Fe atom also adsorbs hydrogen atoms and generates the second water molecule. We found that the in-plane Fe atom embedded in Gr becomes out-of-plane with the height of 0.344 Å and this height is reduced in the CNT case due to the mechanical surface tension. After the ORR, the FeN4 centers on Gr and CNT recover their initial electronic and geometrical structures, enabling the subsequent ORR. These results demonstrates the feasibility of the ORR of FeN4 center in carbon systems.

The stable atomic structures, formation energies, and conductance of single benzene-dithiolate between two facing gold electrodes are studied within the framework of density functional theory using a two-layered cluster model for the Au(111) surface of both electrodes. The computed conductance depends on both the adsorption site and the angle between the molecule and electrode surface. In the case where the molecule is perpendicular to the Au(111) surface, the expected value of conductance is strongly dominated by the configuration in which the molecule is adsorbed onto the electrodes at the fcc site because of large differences in formation energies between fcc and other configurations.

No abstract

The formation of all-carbon [60]fullerene derivatives was observed in the course of the thermolysis of methano-fullerene derivatives. IR, UV-Vis, GPC, 13C-NMR, TG-MS, TOF-MS and STM data are consistent with the formation of all-carbon [60]fullerene oligomers without a direct connection between fullerene cages but through one or two carbon atoms as bridges. Molecular masses up to 8000 amu have been detected by mass spectroscopy.