Themed collection Festschrift for Peter Toennies - New Horizons in the Dynamics of Molecules: from Gases to Surfaces
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.
Jan Peter Toennies: an ebullient serendipitous adventurer
A celebration of the 90th birthday of Professor Jan Peter Toennies.
Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials, catalytic substrates, topological insulators and superconducting radio frequency materials
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.
Grazing incidence fast atom diffraction, similarities and differences with thermal energy atom scattering (TEAS)
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.
Atom-surface van der Waals potentials of topological insulators and semimetals from scattering measurements
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.
The electron–phonon coupling constant for single-layer graphene on metal substrates determined from He atom scattering
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.
Time-dependent quantum mechanical wave packet dynamics
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.
Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
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 for applications in catalysis, gas sensing, adsorption-assisted desalination and Li-ion batteries: opportunities and challenges for surface science
Chemical reactions on surfaces of innovative materials have direct implications in application fields, such as catalysis, batteries, gas sensing and desalination.
A re-evaluation of diffraction from Si(111) 7 × 7: decoding the encoded phase information in the 7 × 7 diffraction pattern
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 C3v structure (bottom) over earlier measurements and their structural models.
Experimental test of Babinet's principle in matter-wave diffraction
We report on an experimental test of Babinet's principle in quantum reflection of an atom beam from diffraction gratings.
Helium atom scattering from potassium tantalate/niobate(001) surfaces
The specular diffraction intensity of helium atoms from KTa0.48Nb0.52O3 surfaces undergoes dramatic fluctuations as a function of surface temperature.
Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study
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.
Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations
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 spectroscopy study of the diffusivity of hydrogen in MoS2
Neutron time-of-flight and spin-echo spectroscopy reveal a fast diffusion of hydrogen molecules parallel to the MoS2 basal planes.
Selective saturation of step-edges as a tool to control the growth of molecular fibres
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.
CO2 conversion by plasma: how to get efficient CO2 conversion and high energy efficiency
Plasma technology, combined with activation on surfaces, is a novel way to convert CO2 using green electricity.
Tailoring the magnetic ordering of the Cr4O5/Fe(001) surface via a controlled adsorption of C60 organic molecules
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 In-induced structures on Si(111) from first-principles
Electron–phonon interaction in the Si(111)-supported rectangular phases of In is investigated within the density-functional theory and linear-response.
The F + HD(v = 0, 1; j = 0, 1) reactions: stereodynamical properties of orbiting resonances
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.
Biological nanopores elucidate the differences between isomers of mercaptobenzoic-capped gold clusters
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.
Ab initio molecular dynamics of hydrogen on tungsten surfaces
The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.
Morphological characterization and electronic properties of pristine and oxygen-exposed graphene nanoribbons on Ag(110)
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.
Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters
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 nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3He, 4He, and para-H2
A new nuclear spin and spatial symmetry-adapted full quantum method for light fermionic and bosonic particles under cylindrical carbon nanotube confinement.
A new method of isotope enrichment and separation: preferential embedding of heavier isotopes of Xe into amorphous solid water
Schematic representation of isotope embedding and capture in a cryogenic matrix. Preferential capture has been demonstrated for heavier isotopes as compared to lighter ones.
Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments
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.
Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)
Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with transition metal surfaces.
“Inverted” CO molecules on NaCl(100): a quantum mechanical study
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.
Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters
Energetics and structural stability of small Hen= 1–6K2+ clusters.
Spatial dimensionality and the binding of small clusters
The effect of spatial dimensionality D on the near-threshold binding of small clusters of identical particles is shown.
Time-of-flight measurements of the low-energy scattering of CH4 from Ir(111)
High-resolution angular and energy resolved measurements of low-energy methane scattering from an Ir(111) surface.
Dimensional interpolation for metallic hydrogen
The ground state energy of metallic hydrogen obtained from dimensional interpolation.
Alkali metal adsorption on metal surfaces: new insights from new tools
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.
Inelastic helium atom scattering from Sb2Te3(111): phonon dispersion, focusing effects and surfing
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.
Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface
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.
Inter-adsorbate forces and coherent scattering in helium spin-echo experiments
Using helium atom scattering to identify adsorbate interactions and separate the effects of long and short range forces.
Dynamics of third order direct three-body recombination of heavy ions
Dynamics of direct three-body recombination of cesium and fluoride (iodide) ions in the presence of argon (xenon) atoms is studied.
Full-dimensional potential energy surface for acetylacetone and tunneling splittings
New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.
Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
Ligand and strain effects, rather than the surface state population, are responsible for O2 sticking on CuML/Ru(0001) at thermal energies.
Three states global fittings with improved long range: singlet and triplet states of H+3
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.
The development of a full range analytical interatomic potential
A chronological account is given to the development of a full range interatomic potential.
Formation of HCN+ in collisions of N+ and N2+ with a self-assembled propanethiol surface on gold
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 energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study
Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards in silico time-resolved VSF experiments.
Collision-driven state-changing efficiency of different buffer gases in cold traps: He(1S), Ar(1S) and p-H2(1Σ) on trapped CN−(1Σ)
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.
Ethanol–ethylene conversion mechanism on hydrogen boride sheets probed by in situ infrared absorption spectroscopy
The catalytic ethanol dehydration process on hydrogen boride (HB) sheets are found to involve the hydrogen atoms of the HB sheets.
CO adsorption on the calcite(10.4) surface: a combined experimental and theoretical study
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.
About this collection
This themed issue is in honour of Professor Jan-Peter Toennies on the occasion of his 90th birthday.
Professor Toennies is a very well-known physical chemist, Emeritus Director of the Max Planck Institute für Strömungsforschung (now the MPI für Dynamik und Selbstorganisation) in Göttingen, and is still actively publishing even today. A few of his fields of research are molecular beams scattering in the gas phase, chemical reactions, atomic and molecular beams scattering from surfaces, surface structure and dynamics, He dimers, small clusters and nanodroplets.
Guest Edited by: Giorgio Benedek (Università degli Studi di Milano-Bicocca, Italy), Joseph R. Manson (Clemson University, USA) and Salvador Miret-Artés (Instituto de Física Fundamental, CSIC Madrid, Spain)