New applications of the jellium model for the study of atomic clusters

Polozkov, R. G.; Ivanov, V. K.; Verkhovtsev, Alexey V.; Korol, Andrey V.; Solov’yov, Andrey V.

doi:10.1088/1742-6596/438/1/012009

Cited by 11 publications

(7 citation statements)

References 45 publications

(81 reference statements)

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“…But how should we describe a cluster of e.g. 13 Pt atoms? Is it a metal, a semiconductor, or should we rather call it a molecule?…”

Section: Introductionmentioning

confidence: 99%

Superatom chemistry: promising properties of near-spherical noble metal clusters

Roduner

2018

Phys. Chem. Chem. Phys.

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Properties of near-spherical metal clusters are best understood on the basis of the concept of conventional atoms. Their conduction electrons occupy cluster orbitals that remind of hydrogen-like orbitals since they have the same angular dependence. When populated with electrons, maxima in their ionization potentials and minima in electron affinities reveal the closing of shells in the same sense as for noble gases. This suggests that the periodic table of elements should be amended by a third dimension reflecting the number of atoms in a cluster of the element. In a bonded situation the symmetry of cluster atoms is broken, and the atomic orbital momentum is quenched to a large extent. However, if superatoms are axially symmetric, there are superatomic orbital angular moments that are locked along this symmetry axis. If their z-component is non-zero, this leads to large magnetic moments and to significant spin-orbit interactions, which greatly complicate spectroscopic observation. This magnetic interaction is anisotropic and may lead to hysteresis loops with corresponding blocking temperatures up to room temperature. The number of unpaired electrons in such a system is crucial, and it may be influenced by doping with different atoms or by chemical bonds to capping ligands. Stable superatom clusters with size-tuned, tailored band gaps and band edge energies may be attractive replacements for toxic or rare elements in photovoltaic cells or batteries; they form chemically inert and well-defined stoichiometric complexes with various ligands. This reminds of the established transition metal complexes and may lead to a novel branch of chemistry in which the central ion of organometallic complexes is replaced by a metal superatom.

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“…But how should we describe a cluster of e.g. 13 Pt atoms? Is it a metal, a semiconductor, or should we rather call it a molecule?…”

Section: Introductionmentioning

confidence: 99%

Superatom chemistry: promising properties of near-spherical noble metal clusters

Roduner

2018

Phys. Chem. Chem. Phys.

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“…Recent angle-resolved photoelectron spectroscopy (PES) measurements of angular distribution anisotropy parameter β of Na − n cluster anions [13] were found free from autoionization resonances even after being carried out at low temperature of 6 K. Subsequent results using RPAE with jellium model also did not reveal narrow resonances [33,34]. The absence of such structures in these works could be due to the reduction of excited states degenerate with plasmonic ionization in anions compared to neutrals.…”

Section: Photoionization Cross-sections and Comparison With Measurementsmentioning

confidence: 93%

Collective effects in photoionization of sodium clusters: plasmon resonance spill, induced attractive force and correlation minimum

Shaik¹,

Varma²,

Chakraborty³

2021

J. Phys. B: At. Mol. Opt. Phys.

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Photoionization studies of Na 20 and Na 92 clusters are carried out in a framework of linear response density functional theory. Cross sections show substantial spillover of plasmon resonances to the near-threshold ionization energies which are in reasonable agreements with photoabsorption measurements. The analysis of the oscillator strength, consumed by the cross section, lends further detailed insights. The many-body interaction induced self-consistent field from density fluctuations suggests the existence of an attractive force. This may cause time-delayed plasmonic photoemissions in ultrafast measurements. At the waning end of the plasmon structure, a strong minimum in the cross sections from a correlation-driven coherence effect is predicted which can possibly be observed by the photoelectron spectroscopy.

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“…The electronic structure of a metal NP is strongly dependent on its size, especially at the nanoscale (Figure a). , Because of the electronic degeneracy in bulk metal, the electronic energy levels are compressed into bands according to the theory of energy band . In contrast to bulk metal, the electronic energy levels gradually become discrete and even behave as molecular orbitals, due to the confinement of electron wave functions within the dimensions of the particles when decreasing the size of metal particle to the nanoscale and atomic regimes, where a distinctive HOMO–LUMO gap and metallic-nonmetallic transition occur. ,, This phenomenon is called quantum size effects. ,,, The band gap between HOMO–LUMO can be approximately predicted by the Jellium model with eq : , E g = E f N 1 / 3 where N is the number of the atoms in the metal particle, E F the Fermi level energy, and E g the band gap energy, which approximates to the emission band in the photoluminescence spectrum from experiments. Hence, a shift in the fluorescence wavelength is well expected, along with the size modulation metal NPs, and one can also simply deduce the number of atoms of an unknown cluster from a simple photoluminescence spectrum with this formula.…”

Section: The Geometric and Electronic Effects For Selective Hydrogena...mentioning

confidence: 99%

Geometric and Electronic Effects in Hydrogenation Reactions

et al. 2022

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Selective hydrogenation has a long history of being an important reaction process for the preparation of high-value chemicals. The geometric and electronic structures of the catalysts largely determine their basic catalytic performance, including activity, selectivity, and stability. However, the complexity of the components and structures of the catalytic active sites poses a significant challenge to the characterization and the sequential performance attribution. On the basis of summarizing the geometric and electronic structure research in this field, this Review will pay special attention to the adsorption and activation modes of reactants, reaction kinetics, identification and classification of structural sensitivity, methods for geometric and electronic regulation, and distinctive concepts for catalyst design, to enlighten the further development of high-efficiency hydrogenation catalysts.

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New applications of the jellium model for the study of atomic clusters

Cited by 11 publications

References 45 publications

Superatom chemistry: promising properties of near-spherical noble metal clusters

Superatom chemistry: promising properties of near-spherical noble metal clusters

Collective effects in photoionization of sodium clusters: plasmon resonance spill, induced attractive force and correlation minimum

Geometric and Electronic Effects in Hydrogenation Reactions

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