Themed collection Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale

This themed collection includes a collection of articles on stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale.

We explore current challenges and corresponding advances in nanoparticle synthesis from the gas-phase, identifying trends and future directions; we emphasise the potential for neuromorphic computing, which may boost the field of gas-phase synthesis.

Minireview on ultrasmall subnanometer clusters driving chemical transformations in heterogeneous catalysis, electrocatalysis and photocatalysis.

The structural dynamics of supported monolayer protected Au nanoclusters after pretreatment and catalytic CO oxidation have been probed by XAS and XPS.

Recent developments in new synthesis techniques have allowed the production of precise monodisperse metal clusters composed of a few atoms. The study of these clusters represents a challenge for theoretical investigations.

Constructing defects through the connection of Ru nanoparticles boosts their catalytic performance towards the electrochemical reduction of nitrogen.

DFT-based molecular dynamics simulations aided by benchmarking against high-level post-Hartree–Fock approaches illustrate how intrinsic defects of graphene sheets can confine individual Cu₅ clusters.

Silver metal clusters supported by a silicon solid surface show molecular electronic structure requiring ab initio treatments, and they also can display collective electronic phenomena similar to plasmons in metal solids.

Au₁₈ cage structure: Each gold atom contributes one (6s) electron, and this structure has high spherical aromaticity and a large (negative) nucleus independent chemical shift. Its energy is competitive with that of Au₁₈ compact structures.

The most stable structure of cationic (left) and anionic (right) Cu₅ was determined by particularly stable configurations with He.

Insights into Pt and Zn speciation during the formation of PtZn intermetallic nanoparticles and how Pt–Zn nanocatalysts show enhanced catalytic performance in the dehydrogenation of ethane.

We report an easily scalable synthesis method for the preparation of cysteine-capped Cu_≈10 clusters through the reduction of Cu(II) ions with NaBH₄, using Cu₅ clusters as catalysts.

We report here that nanofluids of copper capped by graphene have an improved thermal conductivity compared to the Cu nanofluids, being up to close 30 times higher for the graphene-trilayered NPs.

The three well-known orderings of the two constituting atomic species in a bimetallic nano-alloy – core–shell, Janus and mixed structural patterns – may be interconvertible depending on the synthesis conditions.

Carbon dioxide (CO₂) hydrogenation to formic acid is a promising method for the conversion of CO₂ to useful organic products.

The optical response of size-selected metal clusters is studied by wavelength-dependent photoemission and energy-resolved photoelectron detection.

Transition metal surface energy prediction independently of size and morphology based on geometric descriptors.

The screening of surface plasmons in noble-metal clusters by opposing d-electron polarization differs strongly from the static case with largely vanishing interior field where the d electrons react to the Friedel-oscillation-like density modulations.

A combination of computational and experimental studies demonstrates that g-CN is able to stabilize subnanometric Ir particles during the production of H₂ from hydrous hydrazine.

These first principles and grand-canonical Monte Carlo computations show that the adsorption of SO₂ and H₂S by metal–organic frameworks is efficient and competes with CO₂ and H₂S inside pores.

Coordination significantly affects the stability of single metals anchored to 2D materials. DFT applied to models including a coordination sphere and solvation effects predicts the binding affinities of late 3d cations consistently with experiment.

Magnetic deflection studies demonstrate that the magnetic moment per cobalt atom is higher in small cobalt oxide clusters than in pure cobalt clusters.

Combined experimental and theoretical investigation of molecular hydrogen attachment to sodium cations at sub-kelvin temperatures.

When designing metal catalysts that involve protonation reactions, the modulation of the steric properties of the metal ligands can be as important as the modulation of the electronic properties of the same in controlling the activity of the system.

The formation of a 1D surface gold oxide along the step edge of the Au(221) surface may enhance the reactivity of low-temperature CO oxidation.

Water formation by reaction of H₂ and O on silicate surfaces as a first step towards the generation of interstellar ice mantles is possible thanks to the activation of H₂ inferred by Fe²⁺ ions and quantum tunnelling effects.

The influence of aggregation and a chemically carbon-based support are anayzed for the interaction of fluxional Cu₅ clusters with environmental O₂ molecules.

The magnetism of Co_n⁺ (n < 5) clusters has been studied using CASSCF/NEVPT2 calculations that correctly describe the experimental results, in contrast to the widely employed DFT calculations, thus providing a solid framework for the study of transition metal clusters.

We report a combined experimental and computational study of carbon dioxide activation at gas-phase Ho⁺ and HoO⁺ centres.

We study the influence of Fe-substitution on the structure of small alumina clusters using gas phase vibrational spectroscopy in combination with density functional theory.

Molybdenum oxysulfides are potent catalysts for electrochemical hydrogen evolution under acidic conditions. Gas-phase model systems allow for an atomistic understanding of rearrangement, decomposition and hydrogen evolution reaction pathways.

With Ring Model, the experimental less thermo-stability of Au₂₂(SAdm)₁₆ over Au₂₁(SAdm)₂₁ was explained and two new Au₂₂(SCH₃)₁₆ isomers with lower energies are predicted. This work enriches the knowledge on structural transformation via Ring Model.

The atomic precision and tunability of nickel oxide clusters exhibits a reliance on orbital contributions to photoexcited lifetimes. Oxygen vacancies enable Ni-3d → Ni-4s and 3d → 4p excitations, allowing the formation of long-lived (>2.5 ps) states.