title: 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.
authors.affiliation: Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Innsbruck, Austria.
authors.forename: Alexander
authors.initials: A
authors.lastname: Kaiser
authors.forename: Samuel
authors.initials: S
authors.lastname: Zöttl
authors.forename: Peter
authors.initials: P
authors.lastname: Bartl
authors.forename: Christian
authors.initials: C
authors.lastname: Leidlmair
authors.forename: Andreas
authors.initials: A
authors.lastname: Mauracher
authors.forename: Michael
authors.initials: M
authors.lastname: Probst
authors.forename: Stephan
authors.initials: S
authors.lastname: Denifl
authors.forename: Olof
authors.initials: O
authors.lastname: Echt
authors.forename: Paul
authors.initials: P
authors.lastname: Scheier
mesh_terms: D000327:Adsorption; D037741:Fullerenes / Q000737:chemistry*; D008697:Methane / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation
chemical_list: D037741:Fullerenes; D008697:Methane
keywords: adsorption; density functional calculations; mass spectrometry; molecular dynamics; nanoparticles