Microsolvation of K<sup>+</sup> in xenon clusters: a three-body approximation and structural transition

Slama, Marwa; Issa, Khaled; Zbidi, Meriem; Rhouma, Mounir Ben El Hadj

doi:10.1080/00268976.2017.1284353

Cited by 10 publications

(10 citation statements)

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“…For example, the structure and stability of alkali ions (Li + , Na + , K + and Cs + ) solvated in xenon has been explored by different theoretical approaches. [64][65][66][67] The calculated dissociation energies do not feature enhanced binding at n = 2, even if pairwise additive potentials are augmented by three-body contributions that account for the interaction between the dipoles induced by the ion on the noble gas atoms.…”

Section: Magic Numbers At N =mentioning

confidence: 88%

“…It is tempting to conclude that the bond in NeAu + and Ne 2 Au + is not entirely physical, contrary to conclusions drawn in previous studies. ,, A comparison with alkali ions solvated in noble gases, which are model systems for purely physical bonding, is instructive. For example, the structure and stability of alkali ions (Li + , Na + , K + , and Cs + ) solvated in xenon have been explored by different theoretical approaches. − The calculated dissociation energies do not feature enhanced binding at n = 2, even if pairwise additive potentials are augmented by three-body contributions that account for the interaction between the dipoles induced by the ion on the noble-gas atoms.…”

Section: Discussionmentioning

confidence: 99%

“…These trends have been confirmed in various experimental studies, for example, for Na + , Al + , and In + , for K + and Mg + , Li + , and Cu + solvated in various noble gases. Support also comes from theoretical studies employing more realistic two- or three-body potentials for the ion–ligand and ligand–ligand interactions, for example, for different alkali ions solvated in xenon. − …”

Section: Discussionmentioning

confidence: 99%

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Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

et al. 2019

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High-resolution mass spectra of helium droplets doped with gold and ionized by electrons reveal He n Au+ cluster ions. Additional doping with heavy noble gases results in Ne n Au+, Ar n Au+, Kr n Au+, and Xe n Au+ cluster ions. The high stability predicted for covalently bonded Ar2Au+, Kr2Au+, and Xe2Au+ is reflected in their relatively high abundance. Surprisingly, the abundance of Ne2Au+, which is predicted to have zero covalent bonding character and no enhanced stability, features a local maximum, too. The predicted size and structure of complete solvation shells surrounding ions with essentially nondirectional bonding depends primarily on the ratio σ* of the ion–ligand versus the ligand–ligand distance. For Au+ solvated in helium and neon, the ratio σ* is slightly below 1, favoring icosahedral packing in agreement with a maximum observed in the corresponding abundance distributions at n = 12. He n Au+ appears to adopt two additional solvation shells of I h symmetry, containing 20 and 12 atoms, respectively. For Ar n Au+, with σ* ≈ 0.67, one would expect a solvation shell of octahedral symmetry, in agreement with an enhanced ion abundance at n = 6. Another anomaly in the ion abundance at Ar9Au+ matches a local maximum in its computed dissociation energy.

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Section: Magic Numbers At N =mentioning

confidence: 88%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

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Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

et al. 2019

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“…Surprisingly, the sequence N = 12, 32, 44 has never been reported for mass spectra of ions solvated in heavier noble gases (Ne through Xe), nor appeared in the numerous theoretical studies of metals ions solvated in the heavier noble gases, see [240,241] and references therein. This difference has, to the best of our knowledge, not yet been explained.…”

Section: ±mentioning

confidence: 99%

Solvation of ions in helium

González‐Lezana

Echt

Gatchell

et al. 2020

International Reviews in Physical Chemistry

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In recent years several reviews of 4 He nanodroplets (HNDs) have been published in this Journal. The present one focuses on the solvation of atomic, molecular or cluster ions X ± in HNDs. After briefly reviewing the properties of so-called snowballs in bulk helium we discuss experimental conditions for the efficient synthesis of charged, doped HNDs. We show that the cluster ions observed in conventional mass spectrometers originate from fission of highly charged HNDs. Mass spectra of alkali clusters recorded near the ionization threshold of HNDs reveal the size limit beyond which the neutral cluster will be fully embedded in the HND. The abundance distributions of He N X ± ions solvated in helium frequently reveal local anomalies or magic numbers. We demonstrate that the ion abundance is approximately proportional to the dissociation energy D N = E N − E N −1 . A compilation of observed magic numbers will be presented together with theoretical data, including data for ions solvated in molecular hydrogen. Alternative methods to forming He N X + that do not rely on nozzle expansions will be summarized. Electronic excitation spectra of C + 60 and polycyclic aromatic hydrocarbon ions with up to 100 adsorbed helium atoms reveal the properties of the helium adsorption layer in quantitative detail. Next we discuss theoretical efforts to describe the interaction between ions and helium. We close with summarizing the size dependence of physical quantities computed for atomic alkali and alkaline earth cations in helium, such as binding energy, superfluid fraction, structural order, radial density profiles, and the existence of first and higher solvation shells.

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“…For example, a broad range of experimental and theoretical studies have examined singly charged alkali metal cations in this context (M + Ng n , where M = Li, Na, K, etc. ). − In contrast, fewer investigations of their isoelectronic halide anion counterparts (X – Ng n , where X = H, F, Cl, etc. ) have been reported, particularly for n ≥ 3. − …”

Section: Introductionmentioning

confidence: 99%

Solvation of Isoelectronic Halide and Alkali Metal Ions by Argon Atoms

2021

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This work systematically examines the interactions of alkali metal cations and their isoelectronic halide counterparts with up to six solvating Ar atoms (M + Ar n and X − Ar n , where M = Li, Na, K, and Rb; X = H, F, Cl, and Br; and n = 1−6) via full geometry optimizations with the MP2 method and robust, correlation-consistent quadruple-ζ (QZ) basis sets. 116 unique M + Ar n and X − Ar n stationary points have been characterized on the MP2/QZ potential energy surface. To the best of our knowledge, approximately two dozen of these stationary points have been reported here for the first time. Some of these new structures are either the lowest-energy stationary point for a particular cluster or energetically competitive with it. The CCSD(T) method was employed to perform additional single-point energy computations upon all MP2/QZ-optimized structures using the same basis set. CCSD(T)/QZ results indicate that internally solvated structures with the ion at/near the geometric center of the cluster have appreciably higher energies than those placing the ion on the periphery. While this study extends the prior investigations of M + Ar n clusters found within the literature, it notably provides one of the first thorough characterizations of and comparisons to the corresponding negatively charged X − Ar n clusters.

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Microsolvation of K⁺ in xenon clusters: a three-body approximation and structural transition

Cited by 10 publications

References 32 publications

Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

Solvation of ions in helium

Solvation of Isoelectronic Halide and Alkali Metal Ions by Argon Atoms

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Microsolvation of K+ in xenon clusters: a three-body approximation and structural transition

Cited by 10 publications

References 32 publications

Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon

Solvation of ions in helium

Solvation of Isoelectronic Halide and Alkali Metal Ions by Argon Atoms

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Microsolvation of K⁺ in xenon clusters: a three-body approximation and structural transition