Themed collection Size effects in chemistry & physics of atomic & molecular clusters, nanoparticles & nanostructures
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An experimental perspective on nanoparticle electrochemistry
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.
Phys. Chem. Chem. Phys., 2024,26, 17456-17466
https://doi.org/10.1039/D4CP00889H
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A chiral metal cluster triggers enantiospecific electronic transport
This work theoretically predicts the existence of enantiospecific electronic transport in chiral-modified molecular junctions.
Phys. Chem. Chem. Phys., 2024,26, 11277-11282
https://doi.org/10.1039/D3CP04581A
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Metal–ligand bond in group-11 complexes and nanoclusters
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.
Phys. Chem. Chem. Phys., 2024,26, 21954-21964
https://doi.org/10.1039/D4CP00848K
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Coalescence of AuPd nanoalloys in implicit environments
The optimal design of nanoparticles and nanoalloys arises from the control of their morphology which depends on the synthesis process they undergo.
Phys. Chem. Chem. Phys., 2024,26, 21965-21973
https://doi.org/10.1039/D4CP00916A
Probing microhydration-induced effects on carbonyl compounds
Characterizing the microhydration of organic molecules is a crucial step in understanding many phenomena relevant to atmospheric, biological, and industrial applications.
Phys. Chem. Chem. Phys., 2024,26, 22230-22239
https://doi.org/10.1039/D4CP01035C
Analysis of the piezo- and pyroelectric response of PVDF foils as fast particle detectors in pulsed supersonic jets
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.
Phys. Chem. Chem. Phys., 2024,26, 21270-21281
https://doi.org/10.1039/D4CP00901K
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Spectroscopic investigation of size-dependent CO2 binding on cationic copper clusters: analysis of the CO2 asymmetric stretch
The asymmetric stretch vibration of CO2 on different Cun+ 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.
Phys. Chem. Chem. Phys., 2024,26, 20355-20364
https://doi.org/10.1039/D4CP01797H
The interaction of size-selected Ru3 clusters with TiO2: depth-profiling of encapsulated clusters
Ru metal clusters can get encapsulated into TiO2 upon heat treatment or cluster source deposition.
Phys. Chem. Chem. Phys., 2024,26, 19117-19129
https://doi.org/10.1039/D4CP00263F
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Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18
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.
Phys. Chem. Chem. Phys., 2024,26, 17569-17576
https://doi.org/10.1039/D4CP00789A
Microhydration of small protonated polyaromatic hydrocarbons: a first principles study
Using first principles methodology, we investigate the microsolvation of protonated benzene (BzH+), protonated coronene (CorH+) and protonated dodecabenzocoronene (DbcH+).
Phys. Chem. Chem. Phys., 2024,26, 17489-17503
https://doi.org/10.1039/D3CP06000D
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Out-of-focus spatial map imaging of magnetically deflected sodium ammonia clusters
This paper introduces out-of-focus spatial map imaging (SMI) as a detection method for magnetic deflection of molecular/cluster beams, using Nam(NH3)n to illustrate its capabilities.
Phys. Chem. Chem. Phys., 2024,26, 16972-16979
https://doi.org/10.1039/D4CP00788C
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Localized surface plasmon resonances of size-selected large silver nanoclusters (n = 70–100) soft-landed on a C60 organic substrate
2PPE spectroscopy for plasmonic response reveals the deformation to flattened geometries of Agn nanoclusters on C60 above n = 55.
Phys. Chem. Chem. Phys., 2024,26, 16597-16602
https://doi.org/10.1039/D4CP01151A
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Infrared spectra and fragmentation dynamics of isotopologue-selective mixed-ligand complexes
Isotopologue substitution reveals fine structural details in isolated mixed-ligand ion-molecule complexes and allows further exploration of unusual fragmentation dynamics.
Phys. Chem. Chem. Phys., 2024,26, 16589-16596
https://doi.org/10.1039/D4CP00978A
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Separation of CO2/CH4 gas mixtures using nanoporous graphdiyne and boron-graphdiyne membranes: influence of the pore size
Pore and molecular sizes determine the permeability and selectivity for gas mixture separation. Therefore, GDY exhibits great selectivity for CO2/CH4 mixtures.
Phys. Chem. Chem. Phys., 2024,26, 15916-15926
https://doi.org/10.1039/D4CP00872C
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O2 activation by subnanometer Re–Pt clusters supported on TiO2(110): exploring adsorption sites
Activation of O2 by subnanometer metal clusters is a fundamental step in the reactivity and oxidation processes of single-cluster catalysts.
Phys. Chem. Chem. Phys., 2024,26, 15902-15915
https://doi.org/10.1039/D4CP01118J
Size and shape effects on chemical ordering in Ni–Pt nanoalloys
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.
Phys. Chem. Chem. Phys., 2024,26, 15192-15204
https://doi.org/10.1039/D4CP00979G
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A molecular beam study of CO oxidation on Pd clusters supported on alumina: the effect of cluster size
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.
Phys. Chem. Chem. Phys., 2024,26, 15338-15343
https://doi.org/10.1039/D4CP01030B
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters
C60-fullerene-supported rhodium clusters can efficiently catalyze the direct reduction of NO into N2 and O2.
Phys. Chem. Chem. Phys., 2024,26, 15332-15337
https://doi.org/10.1039/D4CP01398K
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Reaction of size-selected iron-oxide cluster cations with methane: a model study of rapid methane loss in Mars’ atmosphere
The rapid loss of methane in Mars’ atmosphere observed recently by the Curiosity rover can be due to dehydrogenation by iron-oxide clusters/particles.
Phys. Chem. Chem. Phys., 2024,26, 14684-14690
https://doi.org/10.1039/D4CP01337A
Size-dependent reactivity of VnO+ (n = 1–9) clusters with ethane
The addition of ligand O affects the charge distribution of the metal centers in VnO+ (n = 1−9) cluster cations, resulting in a significant increase in the cluster reactivity. The agostic interaction determines the size-dependent reactivity of VnO+ cluster cations. This study provides a novel approach for improving the reactivity of early 3d transition metals.
Phys. Chem. Chem. Phys., 2024,26, 14186-14193
https://doi.org/10.1039/D4CP00857J
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Same size, same support, same spectator? Selective acetylene hydrogenation on supported Pd nanoparticles
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.
Phys. Chem. Chem. Phys., 2024,26, 13740-13750
https://doi.org/10.1039/D4CP00719K
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Size limits and fission channels of doubly charged noble gas clusters
Sequential ionization of helium nanodroplets doped with noble gases produces doubly charged clusters that are much smaller than observed previously.
Phys. Chem. Chem. Phys., 2024,26, 13923-13936
https://doi.org/10.1039/D4CP00658E
Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dopant
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.
Phys. Chem. Chem. Phys., 2024,26, 12982-12992
https://doi.org/10.1039/D4CP00890A
Development of Pd/In2O3 hybrid nanoclusters to optimize ethanol vapor sensing
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.
Phys. Chem. Chem. Phys., 2024,26, 13364-13373
https://doi.org/10.1039/D4CP00868E
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Size-dependent reactivity of Rh cationic clusters to reduce NO by CO in the gas phase at high temperatures
The reactivity of the reduction of NO pre-adsorbed on Rh2–9+ clusters by CO was investigated using an alternate on–off gas injection method, thermal desorption spectrometry, and quantum chemical calculations.
Phys. Chem. Chem. Phys., 2024,26, 13131-13139
https://doi.org/10.1039/D3CP05862J
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Searching for stable copper borozene complexes in CuB7− and CuB8−
We report the experimental observation and spectroscopic characterization, and structure and bonding analyses of copper–borozene complexes.
Phys. Chem. Chem. Phys., 2024,26, 12928-12938
https://doi.org/10.1039/D4CP00296B
Gas-phase electronic spectra of HC2n+1H+ (n = 2–6) chains
Electronic spectra are measured for cryogenically cooled HC2n+1H+ chains containing between 5 and 13 carbon atoms.
Phys. Chem. Chem. Phys., 2024,26, 12306-12315
https://doi.org/10.1039/D4CP00625A
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Intra-host π–π interactions in crown ether complexes revealed by cryogenic ion mobility-mass spectrometry
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.
Phys. Chem. Chem. Phys., 2024,26, 12537-12544
https://doi.org/10.1039/D4CP00835A
A rotational spectroscopy study of microsolvation effects on intramolecular proton transfer in trifluoroacetylacetone–(H2O)1–3
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.
Phys. Chem. Chem. Phys., 2024,26, 12530-12536
https://doi.org/10.1039/D4CP01061B
Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach
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.
Phys. Chem. Chem. Phys., 2024,26, 11506-11515
https://doi.org/10.1039/D3CP06235J
Shell thickness-induced thermal dependence: highly sensitive core–shell CdSe/ZnS/POSS-based temperature probes
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.
Phys. Chem. Chem. Phys., 2024,26, 11498-11505
https://doi.org/10.1039/D4CP00099D
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IR spectroscopic characterization of [M,C,2H]+ (M = Ru and Rh) products formed by reacting 4d transition metal cations with oxirane: Spectroscopic evidence for multireference character in RhCH2+
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.
Phys. Chem. Chem. Phys., 2024,26, 11445-11458
https://doi.org/10.1039/D4CP00012A
Interband electronic transitions and optical phonon modes in size-dependent multiferroic BiFeO3 nanoparticles
Bismuth ferrite (BiFeO3) multiferroic nanoparticles are synthesized using a low-temperature sol–gel auto-combustion technique.
Phys. Chem. Chem. Phys., 2024,26, 9675-9686
https://doi.org/10.1039/D3CP05267B
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Stable mass-selected AuTiOx nanoparticles for CO oxidation
AuTiOx nanoparticles with a core–shell structure on TiO2 show improved stability for CO oxidation compared to pure Au nanoparticles.
Phys. Chem. Chem. Phys., 2024,26, 9253-9263
https://doi.org/10.1039/D4CP00211C
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Infrared spectra of SinH4n−1+ ions (n = 2–8): inorganic H–(Si–H)n−1 hydride wires of penta-coordinated Si in 3c–2e and charge-inverted hydrogen bonds
SinH4n−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.
Phys. Chem. Chem. Phys., 2024,26, 6574-6581
https://doi.org/10.1039/D3CP05918A
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Vibrational wave-packet dynamics of the silver pentamer probed by femtosecond NeNePo spectroscopy
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.
Phys. Chem. Chem. Phys., 2024,26, 6600-6607
https://doi.org/10.1039/D3CP06229E
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Direct spectroscopic evidence for the high-spin state of dioxidomanganese(V)
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.
Phys. Chem. Chem. Phys., 2024,26, 5830-5835
https://doi.org/10.1039/D3CP05468C
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Spectroscopic characterization of carbon monoxide activation by neutral chromium carbides
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.
Phys. Chem. Chem. Phys., 2024,26, 5962-5968
https://doi.org/10.1039/D4CP00011K
Revisiting ultrasmall phosphine-stabilized rhodium-doped gold clusters AunRh (n = 5, 6, 7, 8): geometric, electronic, and vibrational properties
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.
Phys. Chem. Chem. Phys., 2024,26, 5289-5295
https://doi.org/10.1039/D3CP05976F
Boron-rich hybrid BCN nanoribbons for highly ambient uptake of H2S, HF, NH3, CO, CO2 toxic gases
Nanomaterials-based gas sensors are widely applied for the monitoring and fast detection of hazardous gases owing to their sensitivity and selectivity.
Phys. Chem. Chem. Phys., 2024,26, 5262-5288
https://doi.org/10.1039/D3CP04767A
Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating
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.
Phys. Chem. Chem. Phys., 2024,26, 3117-3125
https://doi.org/10.1039/D3CP05043B
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Energy landscape of perylenediimide chromophoric aggregates
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.
Phys. Chem. Chem. Phys., 2024,26, 2007-2015
https://doi.org/10.1039/D3CP04609E
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Cluster size dependent coordination of formate to free manganese oxide clusters
Manganese oxide clusters deprotonate the hydroxyl group of formic acid yielding a strongly cluster size dependent binding motif of the formate group.
Phys. Chem. Chem. Phys., 2023,25, 32166-32172
https://doi.org/10.1039/D3CP04035F
About this collection
This themed collection is organised on the occasion of the International Symposium on Small Particles and Inorganic Clusters – ISSPIC XXI taking place from 3rd-8th September 2023 in Berlin, Germany. The ISSPIC conference series is devoted to communicating the progress in experimental and theoretical studies of materials at the nano and sub-nano scale.
The collection focusses on the following areas: structure and thermodynamics of clusters, nanoparticles and nanostructures; electronic structure and quantum effects; spectroscopy and dynamics; cluster reactivity; single and few atom cluster catalysis; correlated electrons: magnetism, superconductivity; optical properties and plasmonics; 2D-materials, carbon-based nanomaterials, nanodiamonds; biotechnological and medical applications; environmental science; devices and applications, and energy-related topics.
Guest editors: André Fielicke (Fritz-Haber-Institut der Max-Planck-Gesellschaft ), Sandra Lang (University of Ulm), Thorsten M. Bernhardt (University of Ulm)