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
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.
“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.
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)
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.
Dimensional interpolation for metallic hydrogen
The ground state energy of metallic hydrogen obtained from dimensional interpolation.
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.
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.
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.
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.
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.
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.
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.
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.
The development of a full range analytical interatomic potential
A chronological account is given to the development of a full range interatomic potential.
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.
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.
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.
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)