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

24 items
Open Access Perspective

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.

Graphical abstract: The electron–phonon coupling constant for single-layer graphene on metal substrates determined from He atom scattering
Accepted Manuscript - Perspective

Time-dependent quantum mechanical wave packet dynamics

Open Access Perspective

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.

Graphical abstract: Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
From the themed collection: 2020 PCCP HOT Articles
Perspective

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.

Graphical abstract: Chemical reactions on surfaces for applications in catalysis, gas sensing, adsorption-assisted desalination and Li-ion batteries: opportunities and challenges for surface science
Paper

“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.

Graphical abstract: “Inverted” CO molecules on NaCl(100): a quantum mechanical study
Open Access Paper

Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters

Energetics and structural stability of small Hen= 1–6K2+ clusters.

Graphical abstract: Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters
Open Access Accepted Manuscript - Paper

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)

Paper

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.

Graphical abstract: Spatial dimensionality and the binding of small clusters
Paper

Dimensional interpolation for metallic hydrogen

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

Graphical abstract: Dimensional interpolation for metallic hydrogen
Paper

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.

Graphical abstract: Time-of-flight measurements of the low-energy scattering of CH4 from Ir(111)
Open Access Paper

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.

Graphical abstract: Alkali metal adsorption on metal surfaces: new insights from new tools
Paper

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.

Graphical abstract: Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface
Open Access Paper

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.

Graphical abstract: Inelastic helium atom scattering from Sb2Te3(111): phonon dispersion, focusing effects and surfing
Open Access Paper

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.

Graphical abstract: Inter-adsorbate forces and coherent scattering in helium spin-echo experiments
Paper

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.

Graphical abstract: Dynamics of third order direct three-body recombination of heavy ions
From the themed collection: 2020 PCCP HOT Articles
Paper

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.

Graphical abstract: Formation of HCN+ in collisions of N+ and N2+ with a self-assembled propanethiol surface on gold
Paper

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.

Graphical abstract: Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
Paper

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.

Graphical abstract: Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Paper

The development of a full range analytical interatomic potential

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

Graphical abstract: The development of a full range analytical interatomic potential
From the themed collection: 2020 PCCP HOT Articles
Paper

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.

Graphical abstract: Three states global fittings with improved long range: singlet and triplet states of H+3
Paper

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.

Graphical abstract: Ethanol–ethylene conversion mechanism on hydrogen boride sheets probed by in situ infrared absorption spectroscopy
Paper

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.

Graphical abstract: Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study
Open Access Paper

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.

Graphical abstract: Collision-driven state-changing efficiency of different buffer gases in cold traps: He(1S), Ar(1S) and p-H2(1Σ) on trapped CN−(1Σ)
Open Access Paper

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.

Graphical abstract: CO adsorption on the calcite(10.4) surface: a combined experimental and theoretical study
24 items

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)

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