Scaling of the permanent electric dipole moment in isolated silicon clusters with near-spherical shape

Rivic, Filip; Lehr, Andreas

doi:10.1039/d3cp00926b

Cited by 5 publications

(5 citation statements)

References 37 publications

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“…The first cluster size for which no prolate structures are predicted is Si 30 . Interestingly, Si clusters with more than 30 atoms were also observed to be polar, that is, even the formation of quasi-spherical shaped clusters for N > 30 does not lead to inversion-symmetrical structures, as would be expected based on the structure of bulk Si …”

Section: Discussionmentioning

confidence: 76%

“…For all prolate isomers, bowl-shaped Si 6 units as connecting pieces between the building blocks can be identified for this size range too. From Si 30 onward, the prolate growth pattern subsides and, thus, exclusively spherical shapes have to be taken into account. , However, it has to be noted that the structure of the Si 30 cluster suggested by Jackson and coworkers is energetically too high to be considered here (cf. Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

“…Interestingly, Si clusters with more than 30 atoms were also observed to be polar, that is, even the formation of quasi-spherical shaped clusters for N > 30 does not lead to inversion-symmetrical structures, as would be expected based on the structure of bulk Si. 79 ■ ASSOCIATED CONTENT * sı Supporting Information…”

Section: ■ Discussionmentioning

confidence: 99%

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Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection

Rivic,

Lehr,

Schäfer

2024

J. Phys. Chem. A

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We present a comprehensive investigation of the dielectric behavior and geometric structures of cold neutral Si N clusters of intermediate size with N = 12−30 atoms. For this, cryogenic electric beam deflection experiments were carried out for the first time for Si clusters at nozzle temperatures below 30 K. In combination with quantum chemical calculations based on density functional theory and classical trajectory simulations of the rotational dynamics in the electric field, the geometric structures of the clusters are discriminated. Clusters with N < 15 favor a single-capped square antiprism as a nucleus for cluster growth, forming compact geometries in the molecular beam. Starting with 15 atoms, a prolate-like growth is observed. The prolate structures are based on stable building blocks which reappear for numerous sizes throughout the cluster growth. Finally, the transition from prolate to quasi-spherical shapes is shown to take place around Si 29 /Si 30 as predicted theoretically by the literature. The influence of the exchange−correlation functional on the predicted structure and dielectric properties is discussed in detail for some clusters. Relaxation of the electric-dipole moment and therefore quenching of the observed electric response due to vibrational excitation and collisions with the background gas are also considered, which explains deviations between experiment and theory.

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Section: Discussionmentioning

confidence: 76%

Section: Resultsmentioning

confidence: 99%

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Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection

Rivic,

Lehr,

Schäfer

2024

J. Phys. Chem. A

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“…This polar nature leads to the formation of strong hydrogen bonds, promoting the formation of big silica clusters inside the rubber matrix. These big clusters possibly show high dipole moments and could also contribute to the overall dipole moment of the whole compound, leading to a higher value of D res …”

Section: Resultsmentioning

confidence: 99%

“…These big clusters possibly show high dipole moments and could also contribute to the overall dipole moment of the whole compound, leading to a higher value of D res . 33…”

Section: Cross-link Densitymentioning

confidence: 99%

New Silica/Polymer Coupling by the Use of Cation–π Interactions

Bernal-Ortega,

Anyszka,

Gojzewski

et al. 2024

Ind. Eng. Chem. Res.

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Silica-filled styrene−butadiene rubber (SBR) compounds are state-of-the-art materials to produce tire treads. This is based on their good dynamic mechanical properties, resulting in a high wet grip and low rolling resistance. The application of silica as a filler requires the addition of a silane coupling agent that facilitates the chemical coupling to the rubber molecules, reducing filler−filler interactions in favor of filler−rubber interactions. However, the current solutions are based on the formation of strong covalent bonds between silica and rubber. This results in certain drawbacks; for example, if the silica−rubber covalent bond is broken, it is unlikely to be reformed, leading to a continuous deterioration of the dynamic properties of the rubber compound. Also, recycling of such compounds is challenging due to the presence of these chemical silica−rubber bonds. This research aims to face these issues by implementing an alternative coupling system based on cation−π interactions, which exhibit a reconnectable nature. To achieve this, three different quaternary ammonium compounds were grafted on the silica surface to interact with the aromatic rings of the SBR. These modifications resulted in improved dynamical mechanical properties, superior dispersion, and improved fatigue behavior of a tire tread compound. However, it also leads to a decrease in the mechanical performance of these compounds.

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Decoherence of a matter-wave interferometer due to dipole-dipole interactions

Fragolino,

Schut,

Toroš

et al. 2024

Phys. Rev. A

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Scaling of the permanent electric dipole moment in isolated silicon clusters with near-spherical shape

Abstract: It is observed experimentally that the electric dipole moment of near-spherical SiN clusters with N = 30–90 increases almost linearly with cluster size which is attributed to different coordination numbers and partial charges of individual Si atoms.

Cited by 5 publications

References 37 publications

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection

New Silica/Polymer Coupling by the Use of Cation–π Interactions

Decoherence of a matter-wave interferometer due to dipole-dipole interactions

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Scaling of the permanent electric dipole moment in isolated silicon clusters with near-spherical shape

Abstract: It is observed experimentally that the electric dipole moment of near-spherical SiN clusters with N = 30–90 increases almost linearly with cluster size which is attributed to different coordination numbers and partial charges of individual Si atoms.

Cited by 5 publications

References 37 publications

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters SiN with N = 12–30 by Cryogenic Electric Beam Deflection

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters SiN with N = 12–30 by Cryogenic Electric Beam Deflection

New Silica/Polymer Coupling by the Use of Cation–π Interactions

Decoherence of a matter-wave interferometer due to dipole-dipole interactions

Contact Info

Product

Resources

About

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection

Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters Si_N with N = 12–30 by Cryogenic Electric Beam Deflection