Evidence for entropic effects in the dissociation of cationic sodium fluoride clusters

Bréchignac, C.; Cahuzac, Ph.; Calvo, F.; Durand, Gérard; Feiden, Pierre; Leygnier, J.

doi:10.1016/j.cplett.2005.02.002

Cited by 6 publications

(3 citation statements)

References 22 publications

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“…In previous quantum chemical calculations of n = 2–9 and 12–14, the rock-salt type structures were calculated as the most stable structures except for n = 7: The encapsulated structure was calculated to be the most stable structure only for n = 7 in the study . Also in a calculation study using a simple interaction potential, the most stable structures of n = 7, 10, and 13 were predicted to be the encapsulated structures . In the present study, the rock-salt type structures for n = 7 and 10 (isomers 7C and 10C) have been calculated to be 0.8–0.9 eV higher in energy than the encapsulated structures (isomers 7A and 10A).…”

Section: Resultsmentioning

confidence: 54%

“…38 Also in a calculation study using a simple interaction potential, the most stable structures of n = 7, 10, and 13 were predicted to be the encapsulated structures. 39 In the present study, the rock-salt type structures for n = 7 and 10 (isomers 7C and 10C) have been calculated to be 0.8−0.9 eV higher in energy than the encapsulated structures (isomers 7A and 10A). In such rocksalt isomers 7C and 10C, one sodium atom sticks up on the corner of the cuboid.…”

Section: Structural Assignments By Collision Cross Sections Of Clustementioning

confidence: 99%

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Compact Non-Rock-Salt Structures in Sodium Fluoride Cluster Ions at Specific Sizes Revealed by Ion Mobility Mass Spectrometry

et al. 2014

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Structures of small sodium fluoride cluster cations, Na(n)F(n-1)(+), have been determined for n = 5-23 by ion mobility mass spectrometry. In the mass spectrum of Na(n)F(n-1)(+) cluster ions measured after collisions in the ion-drift cell, cuboid ions with near-regular hexahedron such as n = 14 (3 × 3 × 3), 23 (3 × 3 × 5), 38 (3 × 5 × 5), 63 (5 × 5 × 5), and 88 (5 × 5 × 7) were predominantly observed as magic numbers. By comparison of the collision cross sections obtained from the ion mobility measurements with theoretical ones, we have experimentally shown that the ions of n = 7 and 10 have stable non-rock-salt type structures in which one sodium atom is encapsulated into the sodium fluoride cuboid lattice. The collision cross sections of n = 12 and 13 are almost equal to that of the n = 14 cuboid. A similar feature was also observed in collision cross sections of n = 21 and 22, which are equal to that of the n = 23 cuboid. These features indicate that the cluster ions of n = 12, 13, 21, and 22 have near-cuboid structures with some surface defects.

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Section: Resultsmentioning

confidence: 54%

Section: Structural Assignments By Collision Cross Sections Of Clustementioning

confidence: 99%

Compact Non-Rock-Salt Structures in Sodium Fluoride Cluster Ions at Specific Sizes Revealed by Ion Mobility Mass Spectrometry

et al. 2014

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“…LiF is also more ionic in nature than NaF . In the crystal form, both are reported to have the NaCl lattice structure, and both salts are capable of forming clusters, and several investigations have been made into various cluster formations. ,,− …”

Section: Resultsmentioning

confidence: 99%

On the Growth of Evaporated NaF on Phenyl-C61-butyric Acid Methyl Ester and Poly(3-hexylthiophene)

Schmerl

Andersson

2020

J. Phys. Chem. C

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NaF has been considered as a material for the electron extraction layer in organic photovoltaic devices. Thin layers of NaF were evaporated onto phenyl-C61-butyric acid methyl ester and poly(3-hexylthiophene) thin films. The chemical state of NaF was observed for various layer thicknesses via X-ray photoelectron spectroscopy (XPS) for a very low deposition (∼1 Å) layer, a thick 30 Å layer, and also for sequential depositions of the salt. The chemical states were also mapped at different surface depths via angle-resolved XPS measurements. NaF was not found to dissociate; however, an extra chemical state in fluorine was observed on all samples and it is suspected that incidental nonstoichiometric clusters were deposited along with the expected NaF monomer units. The electronic properties of the valence band were determined via UV-photoelectron spectroscopy and metastable-induced electron spectroscopy for a range of thicknesses with the sequential depositions up to a nominal value of 30 Å NaF. The interfacial dipole was investigated and was seen to be affected by the deposition method of the salt and also by the salt layer thickness. Concentration depth profiles were obtained via neutral impact collision ion scattering spectroscopy, and it is believed that the salt layer forms islands with some diffusion.

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Metastable Dianions and Dications

2020

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A theoretical study of metastable dianions and dications has been carried out at the CCSD(T)//MP2 level. MX32− and LX42− (M=Li and Na, L=Be and Mg, X=F and Cl) have been considered as dianions, M3X2+ (M=Li and Na, X=F and Cl), YH32+ and ZH42+ (Y=F and Cl and Z=O, S) as dications. Minima structures are found in all cases, but they are less stable than the corresponding dissociated pair of mono‐ions. The dissociation profile of the molecules in two mono‐ions has been explored showing in all cases a maximum that prevent their spontaneous dissociation. The strength and nature of the chemical bond in the dianions and dications have been analyzed with the QTAIM, NBO and LMOEDA method and compared to the corresponding monoanions and monocations.

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Evidence for entropic effects in the dissociation of cationic sodium fluoride clusters

Cited by 6 publications

References 22 publications

Compact Non-Rock-Salt Structures in Sodium Fluoride Cluster Ions at Specific Sizes Revealed by Ion Mobility Mass Spectrometry

Compact Non-Rock-Salt Structures in Sodium Fluoride Cluster Ions at Specific Sizes Revealed by Ion Mobility Mass Spectrometry

On the Growth of Evaporated NaF on Phenyl-C61-butyric Acid Methyl Ester and Poly(3-hexylthiophene)

Metastable Dianions and Dications

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