Themed collection Size effects in chemistry & physics of atomic & molecular clusters, nanoparticles & nanostructures

This themed collection includes a collection of articles on size effects in chemistry and physics for atomic and molecular clusters, nanoparticles and nanostructures.

While model studies with small nanoparticles offer a bridge between applied experiments and theoretical calculations, the intricacies of working with well-defined nanoparticles in electrochemistry pose challenges for experimental researchers.

This work theoretically predicts the existence of enantiospecific electronic transport in chiral-modified molecular junctions.

In this work, supported Pt monometallic catalysts were prepared using oxide and carbon supports by conventional impregnation methods.

Density functional theory is used to study geometric, energetic, and electronic properties of metal–ligand bonds in a series of group-11 metal complexes and ligand-protected metal clusters.

The optimal design of nanoparticles and nanoalloys arises from the control of their morphology which depends on the synthesis process they undergo.

Characterizing the microhydration of organic molecules is a crucial step in understanding many phenomena relevant to atmospheric, biological, and industrial applications.

We report on a new, general-purpose particle detector consisting of a stretched foil of PVDF for use in pulsed supersonic jet experiments. The detector signal is analyzed in detail, allowing to exploit both the piezo- and the pyroelectric effects.

The asymmetric stretch vibration of CO₂ on different Cu_n⁺ cluster sizes, with n = 1–10, is spectroscopically investigated. The strongest binding is found with Cu⁺, decreasing with cluster size, as reflected in the vibration frequency shift.

Ru metal clusters can get encapsulated into TiO₂ upon heat treatment or cluster source deposition.

The photoabsorption spectra of a set of monolayer-protected clusters and nanoalloys have been obtained at low temperature and compared with accurate TDDFT calculations. An excellent match between theory and experiment was obtained.

Using first principles methodology, we investigate the microsolvation of protonated benzene (BzH⁺), protonated coronene (CorH⁺) and protonated dodecabenzocoronene (DbcH⁺).

This paper introduces out-of-focus spatial map imaging (SMI) as a detection method for magnetic deflection of molecular/cluster beams, using Na_m(NH₃)_n to illustrate its capabilities.

2PPE spectroscopy for plasmonic response reveals the deformation to flattened geometries of Ag_n nanoclusters on C₆₀ above n = 55.

Isotopologue substitution reveals fine structural details in isolated mixed-ligand ion-molecule complexes and allows further exploration of unusual fragmentation dynamics.

Pore and molecular sizes determine the permeability and selectivity for gas mixture separation. Therefore, GDY exhibits great selectivity for CO₂/CH₄ mixtures.

Activation of O₂ by subnanometer metal clusters is a fundamental step in the reactivity and oxidation processes of single-cluster catalysts.

Chemical ordering is studied in the core and facets of simulated Ni–Pt nanoalloys, with chemical ordering frustrations. Pt surface segregation is enhanced with temperature, and more pronounced in the icosahedral shape compared to truncated octahedral nanoparticles.

The TOF for CO oxidation on Pd clusters on alumina thin films, with a sharp size distribution, is measured as a function of the mean cluster size N (5 to 180 atoms). The TOF increases with N and tends towards the value on Pd single crystals.

C₆₀-fullerene-supported rhodium clusters can efficiently catalyze the direct reduction of NO into N₂ and O₂.

The rapid loss of methane in Mars’ atmosphere observed recently by the Curiosity rover can be due to dehydrogenation by iron-oxide clusters/particles.

The addition of ligand O affects the charge distribution of the metal centers in V_nO⁺ (n = 1−9) cluster cations, resulting in a significant increase in the cluster reactivity. The agostic interaction determines the size-dependent reactivity of V_nO⁺ cluster cations. This study provides a novel approach for improving the reactivity of early 3d transition metals.

The selective hydrogenation of acetylene catalyzed by Pd nanoparticles is used in industry to increase the purity of ethylene. To enhance the reaction, the influence of different substrates, i.e. Pt(111) and Mo(211), for use with Pd supported on a-SiO₂ thin films, was investigated.

Sequential ionization of helium nanodroplets doped with noble gases produces doubly charged clusters that are much smaller than observed previously.

Arachno-type geometries have been validated for Sn₁₄TM (with TM = Cr, Mn, Fe) by cryogenic electric beam deflection. Variable temperature Stern–Gerlach experiments reveal that Sn₁₄Cr is a singlet, Sn₁₄Mn a doublet and Sn₁₄Fe most probably a triplet.

This study introduces a novel approach to synthesizing Pd/In₂O₃ hybrid nanoclusters, showcasing remarkable sensitivity, stability, and selectivity for detecting low concentrations of ethanol vapor, achieving a detection limit as low as 24 ppb.

The reactivity of the reduction of NO pre-adsorbed on Rh_2–9⁺ clusters by CO was investigated using an alternate on–off gas injection method, thermal desorption spectrometry, and quantum chemical calculations.

We report the experimental observation and spectroscopic characterization, and structure and bonding analyses of copper–borozene complexes.

Electronic spectra are measured for cryogenically cooled HC_2n+1H⁺ chains containing between 5 and 13 carbon atoms.

Conformations of dinaphtho-24-crown-8 complexes were investigated by cryogenic ion mobility-mass spectrometry. The closed conformers with short naphthalene–naphthalene distances were highly stabilized by intra-host π–π interaction.

A rotational spectroscopy study of the trifluoroacetylacetone–(H₂O)_1–3 clusters shows that water facilitates the proton transfer reaction without direct participation in the process.

Ground state of CuO clusters (n = 1–7) are planar nano-ring structure while octamer onwards non-planar stacked structures are observed. Nonamer and dodecamer assumes nano-barrel structure upon stacking nano-ring in staggered fashion.

Fluorescence nanothermometry based on quantum dots is a current research hotspot for novel non-contact temperature monitoring, and is of vital significance for the modulation and design of the sensing properties of sensors.

A combination of infrared multiple-photon dissociation (IRMPD) action spectroscopy and quantum chemical calculations was employed to investigate the [M,C,2H]⁺ (M = Ru and Rh) species.

Bismuth ferrite (BiFeO₃) multiferroic nanoparticles are synthesized using a low-temperature sol–gel auto-combustion technique.

AuTiO_x nanoparticles with a core–shell structure on TiO₂ show improved stability for CO oxidation compared to pure Au nanoparticles.

Si_nH_4n−1⁺ cations have linear H–(Si–H)_n silicon hydride wires with adjacent Si–H–Si 3c–2e bonds delocalized along the whole wire in supersaturated hydrosilane ions featuring several 5-coordinated Si atoms and charge-inverted hydrogen bonds.

Nuclear wave-packet dynamics for neutral Ag₅ are studied using femtosecond pump–probe spectroscopy using NeNePo scheme confirming a planar trapezoidal gas-phase geometry of neutral Ag₅ in the absence of perturbations.

The spin state of metal centers in catalytic reactions can be rate limiting when high-valent metals such as manganese are involved. Here, we demonstrate dioxidomanganese(V) to be only the second manganese(V) compound to exhibit a high spin state.

A size-specific infrared-vacuum ultraviolet spectroscopic study of the reactions between carbon monoxide with chromium carbides reveals a semi-bridging CO, which is highly activated through the Cr–C–C three-center two-electron interaction.

The Rh-doped gold clusters are fragments of a Rh-centred icosahedron. Calculated orbital energies are consistent with the observed colour of each cluster. Vibrational motions of core metal atoms are much smaller than for the pure gold counterparts.

Nanomaterials-based gas sensors are widely applied for the monitoring and fast detection of hazardous gases owing to their sensitivity and selectivity.

Icosahedral Ni₁₃@Ag₄₂ is a stable nanoparticle formed by a magnetic nickel core surrounded by a silver coating that provides physical protection to the 3d metal cluster as well as antibacterial properties.

Energy decomposition analysis unravels the competition between the attractive and repulsive non-covalent interactions modulating the stability of perylenediimide aggregate systems, tracing the energy landscape.

Manganese oxide clusters deprotonate the hydroxyl group of formic acid yielding a strongly cluster size dependent binding motif of the formate group.