Themed collection Festschrift for Peter Toennies - New Horizons in the Dynamics of Molecules: from Gases to Surfaces

This Festschrift issue for Peter Toennies includes a collection of articles on new horizons in the dynamics of molecules: from gases to surfaces.

A celebration of the 90th birthday of Professor Jan Peter Toennies.

This paper presents material properties particularly suited to be measured with helium scattering techniques. Below a specific science case example illustrating the measurement of the electron–phonon coupling constant λ on a topological insulator surface.

In the elastic regime, GIFAD is equivalent to TEAS with an effective energy E_⊥ between 1 meV and 1 eV providing a high sensitivity to topology and to attractive forces. The inelastic regime merges to the classical limit and is still in development.

Gas-surface scattering experiments yield high accuracy interaction potentials in the van der Waals regime. A perspective overview for topological semimetals & insulators is provided and the importance for benchmarking ab initio calculations outlined.

A theory, previously formulated for conducting surfaces, is extended to extract the electron-phonon coupling strength λ for graphene supported on metal substrates from the thermal attenuation (Debye–Waller factor) of helium scattering reflectivity.

Starting from a model study of the collinear (H, H₂) exchange reaction in 1959, the time-dependent quantum mechanical wave packet (TDQMWP) method has come a long way in dealing with systems as large as Cl + CH₄.

In this Perspective we present the state of the art of creating mixed metal clusters in the superfluid droplet environment and their investigation through a successful interplay between experimental characterization and theoretical modelling.

Chemical reactions on surfaces of innovative materials have direct implications in application fields, such as catalysis, batteries, gas sensing and desalination.

The diffraction features of Si(111) 7 × 7 are analyzed using new X-ray data (top) and found to provide improved agreement for a particular C_3v structure (bottom) over earlier measurements and their structural models.

We report on an experimental test of Babinet's principle in quantum reflection of an atom beam from diffraction gratings.

The specular diffraction intensity of helium atoms from KTa_0.48Nb_0.52O₃ surfaces undergoes dramatic fluctuations as a function of surface temperature.

Human Hedgehog receptor Patched1 is able to efflux chemotherapeutics of different chemical structure out of cancer cells thus contributing to multidrug resistance phenomena in tumor treatment.

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO₂ hydrogenation. Vibrational frequencies of CO and CO₂ are proposed as identifiers of defect type.

Neutron time-of-flight and spin-echo spectroscopy reveal a fast diffusion of hydrogen molecules parallel to the MoS₂ basal planes.

The formation of molecular fibres is often hampered by defects such as step edges, which act as nucleation sites. Here, we present a concept of how exposure of the support to oxygen or even air disables the formation of such defect-driven fibres.

Plasma technology, combined with activation on surfaces, is a novel way to convert CO₂ using green electricity.

We analyze the spinterface formed by C₆₀ on Cr₄O₅/Fe(001) surface showing that the controlled adsorption of C₆₀ molecules can induce FM or AFM magnetic patterning of the Cr atoms in the oxide layer.

Electron–phonon interaction in the Si(111)-supported rectangular phases of In is investigated within the density-functional theory and linear-response.

The polarization of the angular momentum with respect to the initial velocity reveals intrinsic directional properties in the F + HD(v = 0.1; j = 1) reactions that are manifested in the resonance patterns.

Nanopore sensing can be applied to analyze ligand-induced structural fluctuations of metallic nanoclusters. This analysis is applied here to demonstrate various isomer effects for mercaptobenzoic-capped gold nanoclusters.

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Graphene nanoribbons (GNRs) are at the frontier of research on graphene materials since the 1D quantum confinement of electrons allows for the opening of an energy gap.

The combination of supersonic expansions with IR action spectroscopy techniques is the basis of many successful approaches to study cluster structure and dynamics. In this paper we elucidate the temperature effect of IR excitation and evaporative cooling on sodium solvation in water clusters.

A new nuclear spin and spatial symmetry-adapted full quantum method for light fermionic and bosonic particles under cylindrical carbon nanotube confinement.

Schematic representation of isotope embedding and capture in a cryogenic matrix. Preferential capture has been demonstrated for heavier isotopes as compared to lighter ones.

In this paper we demonstrate that a molecular beam of hydrogen molecules can be magnetically manipulated to produce multiple coherences in the molecular interference pattern.

Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with transition metal surfaces.

Inverted (“O-down”) CO adsorbates on NaCl(100), recently observed experimentally after IR vibrational excitation (Lau et al., Science, 2020, 367, 175–178), are characterized using periodic DFT and a quantum mechanical description of vibrations.

Energetics and structural stability of small He_{n= 1–6}K₂⁺ clusters.

The effect of spatial dimensionality D on the near-threshold binding of small clusters of identical particles is shown.

High-resolution angular and energy resolved measurements of low-energy methane scattering from an Ir(111) surface.

The ground state energy of metallic hydrogen obtained from dimensional interpolation.

A combined study of density functional theory calculations and ³He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.

We report the surface phonon dispersion of the topological insulator Sb₂Te₃ together with a number of additional inelastic events, including resonance enhancement, kinematical focusing and surfing.

The structure and magnetic properties of small Cr clusters adsorbed on the Cu(111) surface have been investigated using DFT theory and their vibrational properties have been calculated using tight-binding second moment approximation interatomic interaction potentials.

Using helium atom scattering to identify adsorbate interactions and separate the effects of long and short range forces.

Dynamics of direct three-body recombination of cesium and fluoride (iodide) ions in the presence of argon (xenon) atoms is studied.

New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.

Ligand and strain effects, rather than the surface state population, are responsible for O₂ sticking on Cu_ML/Ru(0001) at thermal energies.

Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H⁺₃ are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.

A chronological account is given to the development of a full range interatomic potential.

Collisions of N⁺ and N₂⁺ with C3 hydrocarbons, represented by a self assembled monolayer of propanethiol on a polycrystalline gold surface, were investigated by experiments over the incident energy range between 5 eV and 100 eV.

Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards in silico time-resolved VSF experiments.

Views of quantum potentials for CN⁻ with He and Ar. Dynamics of the anion's rotational state-changes models cooling kinetics for either buffer gases in cold traps.

The catalytic ethanol dehydration process on hydrogen boride (HB) sheets are found to involve the hydrogen atoms of the HB sheets.

Information on structural, chemical and physical properties of natural cleaved (10.4) calcite surfaces was obtained by a combined atomic force microscopy and infrared study using CO as a probe molecule under ultrahigh vacuum conditions.