Observation of new set of anomalies in mass spectra of CsI cluster ions close to the ionization threshold

Pflaum, Ronald T.; Sattler, K.; Recknagel, E.

doi:10.1103/physrevb.33.1522

Cited by 23 publications

(29 citation statements)

References 16 publications

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“…A perfect prism formed by hexagonal rings has an equal number of cations and anions, so only defect structures, obtained by removing an anion or by adding a cation, can be built for nonstoichiometric clusters. We find one example of the first type in one of the isomers of (NaI) 5 Na ϩ . A cation can be added on top of a terminal ring or in the interstitial hole between two hexagonal rings: isomers of both types exist for (NaI) 6 Na ϩ .…”

Section: A Structures Of Isomersmentioning

confidence: 85%

“…It is tentative to associate this to the change from the two-dimensional to more compact threedimensional character of the ground state of (CsI) n Cs ϩ between nϭ4 and nϭ5. Although the calculated GS of (NaI) 5 Na ϩ is planar, there is a low-lying isomer, only 0.02 eV higher in energy, that could easily be present in the beam and contribute to increase the mobility.…”

Section: A Structures Of Isomersmentioning

confidence: 93%

“…A cube with a cation attached is obtained as the second isomer. Again an essentially twodimensional sheet, derived from the GS structure of (NaI) 4 Na ϩ is the GS of (NaI) 5 Na ϩ . This isomer is still more stable than the three-dimensional ͑3D͒ structures, although the 2ϫ2ϫ3 rocksalt piece with a corner anion removed is energetically very close.…”

Section: A Structures Of Isomersmentioning

confidence: 99%

“…At the same time the lowest coordination found in these two clusters is 3. In contrast, some of the neighbor clusters, such as (CsI) 5 Cs ϩ and (CsI) 10 Cs ϩ , contain some ions with coordination 2. Those-…”

Section: B Relative Stabilities As a Function Of Cluster Size And Comentioning

confidence: 99%

“…Anomalies in the mass spectra of clusters formed by the inert-gas condensation technique were observed by Pflaum, Sattler and Recknnagel. 5 Twu et al published mass spectra of sodium chloride, sodium iodide, cesium chloride, and cesium iodide cluster ions 6 produced by laser vaporization. They observed the same magic numbers for all those materials, namely, nϭ4, 6, 9, and 13 in the small-size range.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
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Ab initio calculations using the perturbed ion model, with correlation contributions included, are presented for nonstoichiometric (NaI) n Na ϩ and (CsI) n Cs ϩ (nр14) cluster ions. The ground state and several low-lying isomers are identified and described. Rocksalt ground states are common and appear at cluster sizes lower than in the corresponding neutral systems. The most salient features of the measured mobilities seem to be explained by arguments related to the changes of the compactness of the clusters as a function of size. The stability of the cluster ions against evaporation of a single alkali halide molecule shows variations that explain the enhanced stabilities found experimentally for cluster sizes nϭ4, 6, 9, and 13. Finally, the ionization energies and the orbital eigenvalue spectrum of two (NaI) 13 Na ϩ isomers are calculated and shown to be a fingerprint of the structure.

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Section: A Structures Of Isomersmentioning

confidence: 85%

Section: A Structures Of Isomersmentioning

confidence: 93%

Section: A Structures Of Isomersmentioning

confidence: 99%

Section: B Relative Stabilities As a Function Of Cluster Size And Comentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
View full text Add to dashboard Cite

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Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes

Fantuzzi

Oliveira

Henkes

et al. 2019

Chemistry A European J

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Born–Oppenheimer molecular dynamics (BOMD) and periodic density functional theory (DFT) calculations have been applied for describing the mechanism of formation of lithium fluoride (LiF) nanotubes with cubic, hexagonal, octagonal, decagonal, dodecagonal, and tetradecagonal cross‐sections. It has been shown that high energy structures, such as nanowires, nanorings, nanosheets, and nanopolyhedra are transient species for the formation of stable nanotubes. Unprecedented (LiF)n clusters (n≤12) were also identified, some of them lying less than 10 kcal mol−[1] above their respective global minima. Such findings indicate that stochastic synthetic techniques, such as laser ablation and chemical vapor deposition, should be combined with a template‐driven procedure in order to generate the nanotubes with adequate efficiency. Apart from the stepwise growth of LiF units, the formation of nanotubes was also studied by rolling up a planar square sheet monolayer, which could be hypothetically produced from the exfoliation of the FCC crystal structure. It was shown that both pathways could lead to the formation of alkali halide nanotubes, a still unprecedented set of one‐dimensional materials.

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Ultra‐high‐mass spectra of CsI clusters and evidence for the existence of stable neutral cubic‐like structures with an even number of atoms

Katakuse

Ichihara

Ito

et al. 1988

Rapid Comm Mass Spectrometry

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Observation of new set of anomalies in mass spectra of CsI cluster ions close to the ionization threshold

Cited by 23 publications

References 16 publications

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
View full text Add to dashboard Cite

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
View full text Add to dashboard Cite

Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes

Ultra‐high‐mass spectra of CsI clusters and evidence for the existence of stable neutral cubic‐like structures with an even number of atoms

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Observation of new set of anomalies in mass spectra of CsI cluster ions close to the ionization threshold

Cited by 23 publications

References 16 publications

Ab initiocalculations of structures and stabilities of(NaI)nNa+Aguado1, Ayuela2, López3 et al. 1998Phys. Rev. B4010590View full textAdd to dashboardCite

Ab initiocalculations of structures and stabilities of(NaI)nNa+Aguado1, Ayuela2, López3 et al. 1998Phys. Rev. B4010590View full textAdd to dashboardCite

Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes

Ultra‐high‐mass spectra of CsI clusters and evidence for the existence of stable neutral cubic‐like structures with an even number of atoms

Contact Info

Product

Resources

About

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
View full text Add to dashboard Cite

Ab initiocalculations of structures and stabilities of(NaI)nNa+
Aguado
¹
,
Ayuela
²
,
López
³

et al. 1998
Phys. Rev. B
40
10
59
0
View full text Add to dashboard Cite