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Crystals
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Functional Multi-Scale Crystals
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Functional Multi-Scale Crystals

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: closed (15 January 2018) | Viewed by 34589

Special Issue Editors

Dr. Julien Haines

E-Mail Website
Guest Editor
Institut Charles Gerhardt, CNRS Centre National de la Recherche Scientifique, Université de Montpellier, Montpellier, France
Dr. Jérôme Rouquette

E-Mail Website
Guest Editor
Institut Charles Gerhardt, CNRS Centre National de la Recherche Scientifique, Université de Montpellier, Montpellier, France

Special Issue Information

Dear Colleagues,

The dimensions of materials have an extremely strong influence on their physical properties.  Designing materials with distinct structures at different length scales, from the nanoscale up to the macroscopic scale, can yield novel and potentially exceptional caracteristics, which may be of great interest for a variety of applications as functional materials. These can include optical, mechanical, electonic, magnetic, energy conversion and storage applications among others. The goal of this Special Issue “Functional Multi-Scale Crystals” is to provide an overview of current knowledge in the design of the next generation of functional multiscale materials.

This Special Issue deals with the design and synthesis of such materials, the study of their  crystal structures, topology and morphology over different length scales and the study of their properties and potential applications as functional materials. Such materials include, but are not limited to, those listed below in the keywords and other related materials. Contributions are invited on a wide range of topics in this general research area.

Dr. Julien  Haines
Dr. Jérôme  Rouquette
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Porous materials (Zeolites, Metal Organic frameworks)
  • Cage-type materials
  • Nanocomposites
  • Host&ndash
  • guest systems
  • Inclusion phenomena in functional materials
  • Multi-scale crystalline solids

Published Papers (6 papers)

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Research

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13 pages, 7900 KiB  
Article
Ageing and Langmuir Behavior of the Cage Occupancy in the Nitrogen Gas Hydrate
by Claire Petuya, Françoise Damay, Sarah Desplanche, Christian Aupetit and Arnaud Desmedt
Crystals 2018, 8(4), 145; https://doi.org/10.3390/cryst8040145 - 23 Mar 2018
Cited by 8 | Viewed by 3821
Abstract
Clathrate hydrates are ice-like systems in which nanometric water cages encapsulate guest molecules. Functionalizing clathrate hydrates is an important issue, accomplished by playing with their chemical composition and their cage structure. In this issue, the cage occupancy and its kinetics constitute key information [...] Read more.
Clathrate hydrates are ice-like systems in which nanometric water cages encapsulate guest molecules. Functionalizing clathrate hydrates is an important issue, accomplished by playing with their chemical composition and their cage structure. In this issue, the cage occupancy and its kinetics constitute key information for future developments. In many aspects, nitrogen gas hydrate represents an interesting system not only for its applied relevance (e.g., gas separation and methane/carbon dioxide exchange), but also for its fundamental interest (e.g., structural metastability and kinetics). Thanks to the complementarity of neutron diffraction and Raman scattering, the vibrational signatures of the so-called SI and SII clathrate structures of the nitrogen hydrates are reviewed. Moreover, the investigation of the ageing of the SII structure is reported together with its interpretation in the frame of the Langmuir behavior of the cage filling at low temperature. The cage filling is monitored with the help of a time-dependent analysis of the Raman scattering signals (over several months). The SII large cage filling decreases with a kinetic rate of 5.9 ± 3.3 × 10 − 3 h−1 at 77 K and atmospheric pressure, so that equilibrium is reached after ca. eight weeks. Isotherm measurements of the guest Raman signatures lead to revealing a Langmuir constant higher in the small cage than in the large cage at 150 K. Such a behavior might thus be correlated with the nitrogen depletion with time, observed in the large cage of the SII nitrogen hydrate. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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13 pages, 1879 KiB  
Article
Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study
by Brahim Fakrach, Fatima Fergani, Mourad Boutahir, Abdelhai Rahmani, Hassane Chadli, Patrick Hermet and Abdelali Rahmani
Crystals 2018, 8(3), 118; https://doi.org/10.3390/cryst8030118 - 03 Mar 2018
Cited by 15 | Viewed by 4377
Abstract
We report the structures and the nonresonant Raman spectra of hybrid systems composed of carbon fullerenes ( C 60 and C 70 ) encased within single walled boron nitride nanotube. The optimal structure of these systems are derived from total energy minimization using [...] Read more.
We report the structures and the nonresonant Raman spectra of hybrid systems composed of carbon fullerenes ( C 60 and C 70 ) encased within single walled boron nitride nanotube. The optimal structure of these systems are derived from total energy minimization using a convenient Lennard-Jones expression of the van der Waals intermolecular potential. The Raman spectra have been calculated as a function of nanotube diameter and fullerene concentration using the bond polarizability model combined with the spectral moment method. These results should be useful for the interpretation of the experimental Raman spectra of boron nitride nanotubes encasing C 60 and C 70 fullerenes. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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22 pages, 6656 KiB  
Article
Unravelling the High-Pressure Behaviour of Dye-Zeolite L Hybrid Materials
by Lara Gigli, Rossella Arletti, Ettore Fois, Gloria Tabacchi, Simona Quartieri, Vladimir Dmitriev and Giovanna Vezzalini
Crystals 2018, 8(2), 79; https://doi.org/10.3390/cryst8020079 - 02 Feb 2018
Cited by 15 | Viewed by 7692
Abstract
Self-assembly of chromophores nanoconfined in porous materials such as zeolite L has led to technologically relevant host-guest systems exploited in solar energy harvesting, photonics, nanodiagnostics and information technology. The response of these hybrid materials to compression, which would be crucial to enhance their [...] Read more.
Self-assembly of chromophores nanoconfined in porous materials such as zeolite L has led to technologically relevant host-guest systems exploited in solar energy harvesting, photonics, nanodiagnostics and information technology. The response of these hybrid materials to compression, which would be crucial to enhance their application range, has never been explored to date. By a joint high-pressure in situ synchrotron X-ray powder diffraction and ab initio molecular dynamics approach, herein we unravel the high-pressure behaviour of hybrid composites of zeolite L with fluorenone dye. High-pressure experiments were performed up to 6 GPa using non-penetrating pressure transmitting media to study the effect of dye loading on the structural properties of the materials under compression. Computational modelling provided molecular-level insight on the response to compression of the confined dye assemblies, evidencing a pressure-induced strengthening of the interaction between the fluorenone carbonyl group and zeolite L potassium cations. Our results reveal an impressive stability of the fluorenone-zeolite L composites at GPa pressures. The remarkable resilience of the supramolecular organization of dye molecules hyperconfined in zeolite L channels may open the way to the realization of optical devices able to maintain their functionality under extreme conditions. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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10 pages, 13046 KiB  
Article
Solvent-Free Synthesis of All Silica Beta Zeolite in the Presence of Tetraethylammonium Bromide
by Yucun Cui, Zheng Yan, Mengli Li, Jie Zhu, Longfeng Zhu, Hong Yao and Xuebo Cao
Crystals 2018, 8(2), 73; https://doi.org/10.3390/cryst8020073 - 01 Feb 2018
Cited by 9 | Viewed by 5090
Abstract
We report a solvent-free synthesis of all silica Beta zeolite using a cheap organic template of tetraethylammonium bromide (TEABr). The method includes mixing, grinding and heating solid raw material in the absence of water solvent but the presence of zeolite seeds. The absence [...] Read more.
We report a solvent-free synthesis of all silica Beta zeolite using a cheap organic template of tetraethylammonium bromide (TEABr). The method includes mixing, grinding and heating solid raw material in the absence of water solvent but the presence of zeolite seeds. The absence of water solvent significantly improves the efficiency of synthesis, while the addition of seeds remarkably enhances the crystallization rate. In addition, the use of a cheap organic template of TEABr greatly decreases the synthesis cost. The effects of the reaction compositions, including the molar ratios of NH4F/SiO2, TEABr/SiO2, and mass ratios of seeds to the silica, on the synthesis of the pure product were investigated using different temperature. Physicochemical characterizations, including XRD, SEM, TG and N2 sorption, show that the zeolitic product has good crystallinity, uniform crystals, and high surface area. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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23439 KiB  
Article
Ultrathin g-C3N4 Nanosheet-Modified BiOCl Hierarchical Flower-Like Plate Heterostructure with Enhanced Photostability and Photocatalytic Performance
by Tiekun Jia, Jili Li, Fei Long, Fang Fu, Junwei Zhao, Zhao Deng, Xiaohui Wang and Ying Zhang
Crystals 2017, 7(9), 266; https://doi.org/10.3390/cryst7090266 - 31 Aug 2017
Cited by 32 | Viewed by 7211
Abstract
A novel ultrathin g-C3N4 nanosheet-modified BiOCl hierarchical flower-like plate heterostructure (abbreviated as BC/CN) was constructed via a thermal polymerization of urea precursor followed with hydrolysis route. The as-prepared samples were well characterized by various analytical techniques. The morphological observation showed [...] Read more.
A novel ultrathin g-C3N4 nanosheet-modified BiOCl hierarchical flower-like plate heterostructure (abbreviated as BC/CN) was constructed via a thermal polymerization of urea precursor followed with hydrolysis route. The as-prepared samples were well characterized by various analytical techniques. The morphological observation showed that hierarchical flower-like BiOCl nanoplates were discretely anchored on the surface of ultra-thin C3N4 nanosheets. The photocatalytic performance of the as-prepared photocatalysts was evaluated by degradation of methylene blue (MB) under visible-light irradiation. The results showed that BC/CN photocatalyst exhibited enhanced photostability and photocatalytic performance in the degradation process. On the basis of experimental results and the analysis of band energy structure, it could be inferred that the enhanced photocatalytic performance of BC/CN photocatalyst was intimately related with the hybridization of hierarchical flower-like BiOCl nanoplates with ultrathin g-C3N4 nanosheets, which provided good adsorptive capacity, extended light absorption, suppressed the recombination of photo-generated electron–hole pairs, and facilitated charge transfer efficiently. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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Review

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23 pages, 7084 KiB  
Review
Revealing Tendencies in the Electronic Structures of Polar Intermetallic Compounds
by Fabian C. Gladisch and Simon Steinberg
Crystals 2018, 8(2), 80; https://doi.org/10.3390/cryst8020080 - 02 Feb 2018
Cited by 29 | Viewed by 5753
Abstract
The quest for solid-state materials with tailored chemical and physical features stimulates the search for general prescriptions to recognize and forecast their electronic structures providing valuable information about the experimentally determined bulk properties at the atomic scale. Although the concepts first introduced by [...] Read more.
The quest for solid-state materials with tailored chemical and physical features stimulates the search for general prescriptions to recognize and forecast their electronic structures providing valuable information about the experimentally determined bulk properties at the atomic scale. Although the concepts first introduced by Zintl and Hume–Rothery help to understand and forecast the bonding motifs in several intermetallic compounds, there is an emerging group of compounds dubbed as polar intermetallic phases whose electronic structures cannot be categorized by the aforementioned conceptions. These polar intermetallic compounds can be divided into two categories based on the building units in their crystal structures and the expected charge distributions between their components. On the one hand, there are polar intermetallic compounds composed of polycationic clusters surrounded by anionic ligands, while, on the other hand, the crystal structures of other polar intermetallic compounds comprise polyanionic units combined with monoatomic cations. In this review, we present the quantum chemical techniques to gain access to the electronic structures of polar intermetallic compounds, evaluate certain trends from a survey of the electronic structures of diverse polar intermetallic compounds, and show options based on quantum chemical approaches to predict the properties of such materials. Full article
(This article belongs to the Special Issue Functional Multi-Scale Crystals)
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