Methane Adsorption on Aggregates of Fullerenes: Site‐Selective Storage Capacities and Adsorption Energies

Abstract

Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118–281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a newly developed force field for methane–methane and fullerene–methane interaction. The effects of corrugation and curvature are discussed and compared with data for adsorption on graphite, graphene, and carbon nanotubes.

Decorating (C60)n+, n=1–3, with CO2 at low temperatures: Sterically enhanced physisorption

“…Our simulations show the interesting feature that 8 CO 2 molecules in the dimer-groove are stable only at low temperatures ∼<60 K. At higher temperatures one or two of them are displaced from the groove. In case of 6 remaining molecules this leads to a highly symmetric ring, similar to what was found for methane in the groove of the C 60 dimer [22] . We aim to determine the transition temperature more accurately in extended simulations.…”

Adsorption of sodium and cesium on aggregates of C60

“…It is conceivable that large fullerene complexes offer nucleation sites not found for C 60 or small (C 60 ) m complexes that favor formation of a metallic droplet [44]. Dimple sites offer enhanced adsorption energies for physisorbed molecules [56,57]. But dimple sites exist for all (C 60 ) m complexes with m 3; what is special about m = 4?…”

Impact of Hydrogen Adsorption on the Performance of a Single Electron Transistor Utilizing Fullerene Quantum Dots

“…In this research, we proposed the idea of selecting fullerene as the quantum dot material of SET when different numbers of hydrogen atoms are added to fullerene molecule as used in other work [27]. They are considered as quantum dots in SET as shown in Fig.3.…”