Ne, Ar, and Kr oscillators in the molecular cavity of fullerene C60.

We used THz (terahertz) and INS (inelastic neutron scattering) spectroscopies to study the interaction between an endohedral noble gas atom and the C60 molecular cage. The THz absorption spectra of powdered A@C60 samples (A = Ar, Ne, Kr) were measured in the energy range from 0.6 to 75 meV for a series of temperatures between 5 and 300 K.

A combined inelastic neutron scattering and simulation study of the He@C endofullerene.

The He@C endofullerene consists of a single He atom entrapped inside a C fullerene cage. The confining potential, arising from the non-covalent interaction between the enclosed He atom and the C atoms of the cage, is investigated by inelastic neutron scattering. These measurements allow us to obtain information in both energy () and momentum () transfers in the form of the dynamical structure factor (, ).

CO and CO adsorption mechanism in Fe(pz)[Pt(CN)] probed by neutron scattering and density-functional theory calculations.

We study the binding mechanism of CO and CO in the porous spin-crossover compound Fe(pz)[Pt(CN)] by combining neutron diffraction (ND), inelastic neutron scattering (INS) and density-functional theory (DFT) calculations. Two adsorption sites are identified, above the open-metal site and between the pyrazine rings. For CO adsorption, the guest molecules are parallel to the neighboring gas molecules and perpendicular to the pyrazine planes.

Manipulation of the crystalline phase diagram of hydrogen through nanoscale confinement effects in porous carbons.

Condensed phases of molecular hydrogen (H) are highly desired for clean energy applications ranging from hydrogen storage to nuclear fusion and superconductive energy storage. However, in bulk hydrogen, such dense phases typically only form at exceedingly low temperatures or extremely high (typically hundreds of GPa) pressures. Here, confinement of H within nanoporous materials is shown to significantly manipulate the hydrogen phase diagram leading to preferential stabilization of unusual crystalline H phases.

Experimental determination of the interaction potential between a helium atom and the interior surface of a C fullerene molecule.

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Nonbonded interactions between neutral atoms or molecules are dominated by repulsive forces at a short range and attractive dispersion forces at a medium range. Experimental data on the detailed interaction potentials for nonbonded interatomic and intermolecular forces are scarce.