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Crystals
Volume 6
Issue 11
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Crystals, Volume 6, Issue 11 (November 2016) – 20 articles

Cover Story (view full-size image): Within our research on the metal binding patterns of acyclovir (acv), we report the crystal structure of (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O which has also been modeled by high-level DFT (left) and molecular electrostatic potential surface calculations (right). Our results highlight the role of the two H-bonding interactions between the hydronium ions, the guanine acv-moiety on the electronic properties of the novel Cu(II) complex and the depleted proton affinity of the N3-acv atom.View this paper.
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13 pages, 10750 KB  
Article
Controllable Hydrothermal Conversion from Ni-Co-Mn Carbonate Nanoparticles to Microspheres
by Yanqing Tang, Yangcheng Lu and Guangsheng Luo
Crystals 2016, 6(11), 156; https://doi.org/10.3390/cryst6110156 - 23 Nov 2016
Cited by 4 | Viewed by 7040
Abstract
Starting from Ni-Co-Mn carbonate nanoparticles prepared by microreaction technology, uniform spherical particles of Ni1/3Co1/3Mn1/3CO3 with a size of 3–4 μm were obtained by a controllable hydrothermal conversion with the addition of (NH4)2CO [...] Read more.
Starting from Ni-Co-Mn carbonate nanoparticles prepared by microreaction technology, uniform spherical particles of Ni1/3Co1/3Mn1/3CO3 with a size of 3–4 μm were obtained by a controllable hydrothermal conversion with the addition of (NH4)2CO3. Based on characterizations on the evolution of morphology and composition with hydrothermal treatment time, we clarified the mechanism of this novel method as a dissolution-recrystallization process, as well as the effects of (NH4)2CO3 concentration on the morphology and composition of particles. By changing concentrations and the ratio of the starting materials for nano-precipitation preparation, we achieved monotonic regulation on the size of the spherical particles, and the synthesis of Ni0.4Co0.2Mn0.4CO3 and Ni0.5Co0.2Mn0.3CO3, respectively. In addition, the spherical particles with a core-shell structure were preliminarily verified to be available by introducing nano-precipitates with different compositions in the hydrothermal treatment in sequence. Full article
(This article belongs to the Special Issue Mesocrystals and Hierarchical Structures)
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10 pages, 2099 KB  
Article
A Hierarchically Micro-Meso-Macroporous Zeolite CaA for Methanol Conversion to Dimethyl Ether
by Yan Wang, Fen-fen Ren, Da-hai Pan and Jing-hong Ma
Crystals 2016, 6(11), 155; https://doi.org/10.3390/cryst6110155 - 23 Nov 2016
Cited by 12 | Viewed by 6719
Abstract
A hierarchical zeolite CaA with microporous, mesoporous and macroporous structure was hydrothermally synthesized by a ”Bond-Blocking” method using organo-functionalized mesoporous silica (MS) as a silica source. The characterization by XRD, SEM/TEM and N2 adsorption/desorption techniques showed that the prepared material had well-crystalline [...] Read more.
A hierarchical zeolite CaA with microporous, mesoporous and macroporous structure was hydrothermally synthesized by a ”Bond-Blocking” method using organo-functionalized mesoporous silica (MS) as a silica source. The characterization by XRD, SEM/TEM and N2 adsorption/desorption techniques showed that the prepared material had well-crystalline zeolite Linde Type A (LTA) topological structure, microspherical particle morphologies, and hierarchically intracrystalline micro-meso-macropores structure. With the Bond-Blocking principle, the external surface area and macro-mesoporosity of the hierarchical zeolite CaA can be adjusted by varying the organo-functionalized degree of the mesoporous silica surface. Similarly, the distribution of the micro-meso-macroporous structure in the zeolite CaA can be controlled purposely. Compared with the conventional microporous zeolite CaA, the hierarchical zeolite CaA as a catalyst in the conversion of methanol to dimethyl ether (DME), exhibited complete DME selectivity and stable catalytic activity with high methanol conversion. The catalytic performances of the hierarchical zeolite CaA results clearly from the micro-meso-macroporous structure, improving diffusion properties, favoring the access to the active surface and avoiding secondary reactions (no hydrocarbon products were detected after 3 h of reaction). Full article
(This article belongs to the Special Issue Mesocrystals and Hierarchical Structures)
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26 pages, 4447 KB  
Review
Topological Insulator Film Growth by Molecular Beam Epitaxy: A Review
by Theresa P. Ginley, Yong Wang and Stephanie Law
Crystals 2016, 6(11), 154; https://doi.org/10.3390/cryst6110154 - 23 Nov 2016
Cited by 84 | Viewed by 17425
Abstract
In this article, we will review recent progress in the growth of topological insulator (TI) thin films by molecular beam epitaxy (MBE). The materials we focus on are the V2-VI3 family of TIs. These materials are ideally bulk insulating with [...] Read more.
In this article, we will review recent progress in the growth of topological insulator (TI) thin films by molecular beam epitaxy (MBE). The materials we focus on are the V2-VI3 family of TIs. These materials are ideally bulk insulating with surface states housing Dirac excitations which are spin-momentum locked. These surface states are interesting for fundamental physics studies (such as the search for Majorana fermions) as well as applications in spintronics and other fields. However, the majority of TI films and bulk crystals exhibit significant bulk conductivity, which obscures these states. In addition, many TI films have a high defect density. This review will discuss progress in reducing the bulk conductivity while increasing the crystal quality. We will describe in detail how growth parameters, substrate choice, and growth technique influence the resulting TI film properties for binary and ternary TIs. We then give an overview of progress in the growth of TI heterostructures. We close by discussing the bright future for TI film growth by MBE. Full article
(This article belongs to the Special Issue Current and Future Directions in Crystal Growth by Molecular Beam Epitaxy (MBE))
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32 pages, 6466 KB  
Review
Elasto-Dynamics of Quasicrystals
by Wu Li and Tianyou Fan
Crystals 2016, 6(11), 152; https://doi.org/10.3390/cryst6110152 - 23 Nov 2016
Cited by 4 | Viewed by 4990
Abstract
A review on elasto-dynamics of quasicrystals (QCs) and their applications based on mathematical elasticity is given. In this study, recent studies on elasto-dynamics of QCs are reviewed, in which the focus of the problem lies in the role of phason variables and the [...] Read more.
A review on elasto-dynamics of quasicrystals (QCs) and their applications based on mathematical elasticity is given. In this study, recent studies on elasto-dynamics of QCs are reviewed, in which the focus of the problem lies in the role of phason variables and the coupling effect between phonons and phasons in the dynamic deformation process. On summarizing and describing the development of the elastic dynamics of QCs, this review mainly presents theelasto-dynamics of QCs and their application in a variety of research areas, ranging from problems with different QCs, including one-, two-, and three-dimensional QCs to various coupling problems. The plane elasticity and anti-plane elasticity of quasicrystals are included in this review. Full article
(This article belongs to the Special Issue Structure and Properties of Quasicrystals 2016)
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8 pages, 1932 KB  
Technical Note
Synthesis and Crystallographic Characterization of a Maleimide Derivative of Tryptamine
by Jean Dubois, Melwin Colaço, Grégoire Rondelet and Johan Wouters
Crystals 2016, 6(11), 153; https://doi.org/10.3390/cryst6110153 - 21 Nov 2016
Cited by 6 | Viewed by 8382
Abstract
While mechanosynthesis of the target compound, 1-[2-(1H-indol-3-yl)-ethyl]-pyrrole-2,5-dione, C14 H12 N2 O2, did not yield the desired product, it instead resulted in an open intermediate. On the other hand, synthesis starting from the activated maleic anhydride yielded [...] Read more.
While mechanosynthesis of the target compound, 1-[2-(1H-indol-3-yl)-ethyl]-pyrrole-2,5-dione, C14 H12 N2 O2, did not yield the desired product, it instead resulted in an open intermediate. On the other hand, synthesis starting from the activated maleic anhydride yielded the final maleimide compound. The outcome of the mechanosynthesis has been evaluated by powder X-ray diffraction, and structures of both the final product and open intermediate have been confirmed using single-crystal crystallography. Full article
(This article belongs to the Special Issue Thermo- and Photochromic Molecular Crystals)
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9 pages, 2052 KB  
Article
E’’ Raman Mode in Thermal Strain-Fractured CVD-MoS2
by Di Wu, Han Huang, Xupeng Zhu, Yanwei He, Qiliang Xie, Xiaoliu Chen, Xiaoming Zheng, Huigao Duan and Yongli Gao
Crystals 2016, 6(11), 151; https://doi.org/10.3390/cryst6110151 - 18 Nov 2016
Cited by 20 | Viewed by 12941
Abstract
Molybdenum disulfide (MoS2) has recently attracted considerable interests due to its unique properties and potential applications. Chemical vapor deposition (CVD) method is used widely to grow large-area and high-quality MoS2 single crystals. Here, we report our investigation on thermal strain-fractured [...] Read more.
Molybdenum disulfide (MoS2) has recently attracted considerable interests due to its unique properties and potential applications. Chemical vapor deposition (CVD) method is used widely to grow large-area and high-quality MoS2 single crystals. Here, we report our investigation on thermal strain-fractured (SF) single crystalline MoS2, oxidation-fractured MoS2, and normal MoS2 by atomic force microscopy (AFM), Raman and photoluminescence (PL) measurements. Several new Raman modes are observed for SF-MoS2. The band gap of SF-MoS2 is enlarged by 150 meV and the PL intensity is reduced substantially. These results imply that a structural transformation occurs in SF-MoS2. Our findings here are useful for the design of MoS2-based nanocatalysts with relative high catalytic activity. Full article
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7 pages, 3736 KB  
Article
Temperature-Dependent X-ray Diffraction Measurements of Infrared Superlattices Grown by MBE
by Charles J. Reyner, Arnold M. Kiefer, Gamini Ariyawansa, Joshua M. Duran and John E. Scheihing
Crystals 2016, 6(11), 150; https://doi.org/10.3390/cryst6110150 - 17 Nov 2016
Cited by 3 | Viewed by 6090
Abstract
Strained-layer superlattices (SLSs) are an active research topic in the molecular beam epitaxy (MBE) and infrared focal plane array communities. These structures undergo a >500 K temperature change between deposition and operation. As a result, the lattice constants of the substrate and superlattice [...] Read more.
Strained-layer superlattices (SLSs) are an active research topic in the molecular beam epitaxy (MBE) and infrared focal plane array communities. These structures undergo a >500 K temperature change between deposition and operation. As a result, the lattice constants of the substrate and superlattice are expected to change by approximately 0.3%, and at approximately the same rate. However, we present the first temperature-dependent X-ray diffraction (XRD) measurements of SLS material on GaSb and show that the superlattice does not contract in the same manner as the substrate. In both InAs/InAs0.65Sb0.35 and In0.8Ga0.2As/InAs0.65Sb0.35 SLS structures, the apparent out-of-plane strain states of the superlattices switch from tensile at deposition to compressive at operation. These changes have ramifications for material characterization, defect generation, carrier lifetime, and overall device performance of superlattices grown by MBE. Full article
(This article belongs to the Special Issue Current and Future Directions in Crystal Growth by Molecular Beam Epitaxy (MBE))
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10 pages, 4469 KB  
Article
Structural and Quantitative Investigation of Perovskite Pore Filling in Mesoporous Metal Oxides
by Shany Gamliel, Inna Popov, Bat-El Cohen, Vladimir Uvarov and Lioz Etgar
Crystals 2016, 6(11), 149; https://doi.org/10.3390/cryst6110149 - 16 Nov 2016
Cited by 10 | Viewed by 8184
Abstract
In recent years, hybrid organic–inorganic perovskite light absorbers have attracted much attention in the field of solar cells due to their optoelectronic characteristics that enable high power conversion efficiencies. Perovskite-based solar cells’ efficiency has increased dramatically from 3.8% to more than 20% in [...] Read more.
In recent years, hybrid organic–inorganic perovskite light absorbers have attracted much attention in the field of solar cells due to their optoelectronic characteristics that enable high power conversion efficiencies. Perovskite-based solar cells’ efficiency has increased dramatically from 3.8% to more than 20% in just a few years, making them a promising low-cost alternative for photovoltaic applications. The deposition of perovskite into a mesoporous metal oxide is an influential factor affecting solar cell performance. Full coverage and pore filling into the porous metal oxide are important issues in the fabrication of highly-efficient mesoporous perovskite solar cells. In this work, we carry out a structural and quantitative investigation of CH3NH3PbI3 pore filling deposited via sequential two-step deposition into two different mesoporous metal oxides—TiO2 and Al2O3. We avoid using a hole conductor in the perovskite solar cells studied in this work to eliminate undesirable end results. Filling oxide pores with perovskite was characterized by Energy Dispersive X-ray Spectroscopy (EDS) in Transmission Electron Microscopy (TEM) on cross-sectional focused ion beam (FIB) lamellae. Complete pore filling of CH3NH3PbI3 perovskite into the metal oxide pores was observed down to X-depth, showing the presence of Pb and I inside the pores. The observations reported in this work are particularly important for mesoporous Al2O3 perovskite solar cells, as pore filling is essential for the operation of this solar cell structure. This work presents structural and quantitative proof of complete pore filling into mesoporous perovskite-based solar cells, substantiating their high power conversion efficiency. Full article
(This article belongs to the Special Issue Colloidal Nanocrystals: Synthesis, Characterization and Application)
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19 pages, 10505 KB  
Review
A Review on the Fabrication of Hierarchical ZnO Nanostructures for Photocatalysis Application
by Yi Xia, Jing Wang, Ruosong Chen, Dali Zhou and Lan Xiang
Crystals 2016, 6(11), 148; https://doi.org/10.3390/cryst6110148 - 16 Nov 2016
Cited by 98 | Viewed by 12856
Abstract
Semiconductor photocatalysis provides potential solutions for many energy and environmental-related issues. Recently, various semiconductors with hierarchical nanostructures have been fabricated to achieve efficient photocatalysts owing to their multiple advantages, such as high surface area, porous structures, as well as enhanced light harvesting. ZnO [...] Read more.
Semiconductor photocatalysis provides potential solutions for many energy and environmental-related issues. Recently, various semiconductors with hierarchical nanostructures have been fabricated to achieve efficient photocatalysts owing to their multiple advantages, such as high surface area, porous structures, as well as enhanced light harvesting. ZnO has been widely investigated and considered as the most promising alternative photocatalyst to TiO2. Herein, we present a review on the fabrication methods, growth mechanisms and photocatalytic applications of hierarchical ZnO nanostructures. Various synthetic strategies and growth mechanisms, including multistep sequential growth routes, template-based synthesis, template-free self-organization and precursor or self-templating strategies, are highlighted. In addition, the fabrication of multicomponent ZnO-based nanocomposites with hierarchical structures is also included. Finally, the application of hierarchical ZnO nanostructures and nanocomposites in typical photocatalytic reactions, such as pollutant degradation and H2 evolution, is reviewed. Full article
(This article belongs to the Special Issue Mesocrystals and Hierarchical Structures)
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12 pages, 10157 KB  
Article
Development of a CA-FVM Model with Weakened Mesh Anisotropy and Application to Fe–C Alloy
by Weiling Wang, Sen Luo and Miaoyong Zhu
Crystals 2016, 6(11), 147; https://doi.org/10.3390/cryst6110147 - 15 Nov 2016
Cited by 16 | Viewed by 5032
Abstract
In order to match the growth of the decentered square and the evolution of the interface cell in a two-dimensional cellular automaton-finite volume method (CA-FVM) model with decentered square algorithm, the present work first alters the determination of the half length of the [...] Read more.
In order to match the growth of the decentered square and the evolution of the interface cell in a two-dimensional cellular automaton-finite volume method (CA-FVM) model with decentered square algorithm, the present work first alters the determination of the half length of the square diagonal according to the preferential growth orientation, and then modifies the interface evolution considering the contribution of neighboring solid cells. Accordingly, the sharp interface (physical basis of the model), the growth orientation, and the growth consistence are reasonably guaranteed. The CA-FVM model presents some capabilities in predicting the free growth of equiaxed dendrites. With the increase of the cooling rate, the solidification structure gradually changes from cell to dendrite, and the solute segregation becomes more severe. Meanwhile, the predicted solute segregation under the intensive cooling condition is consistent with the calculation by Ueshima model at the initial solidification stage. The predicted competition behavior of columnar dendrites is qualitatively consistent with the observation in the continuously cast steel billet. The predicted dendrite arm spacings are close to the measurements. Full article
(This article belongs to the Special Issue Global Modeling in Crystal Growth)
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11 pages, 9330 KB  
Article
Influence of Phase Transformations on Crystal Growth of Stoichiometric Brownmillerite Oxides: Sr2ScGaO5 and Ca2Fe2O5
by Monica Ceretti, Serena Corallini and Werner Paulus
Crystals 2016, 6(11), 146; https://doi.org/10.3390/cryst6110146 - 12 Nov 2016
Cited by 20 | Viewed by 8375
Abstract
High quality stoichiometric brownmillerite-type oxide single crystals have been successfully grown by the floating zone method using a mirror furnace. We report here on the growth conditions and structural characterization of two model compounds: Ca2Fe2O5 and Sr2 [...] Read more.
High quality stoichiometric brownmillerite-type oxide single crystals have been successfully grown by the floating zone method using a mirror furnace. We report here on the growth conditions and structural characterization of two model compounds: Ca2Fe2O5 and Sr2ScGaO5. Both show oxygen deficiency with respect to the average perovskite structure, and are promising candidates for oxygen ion conductivity at moderate temperatures. While Sr2ScGaO5 single crystals were obtained in the cubic oxygen-deficient perovskite structure, Ca2Fe2O5 crystallizes in the brownmillerite framework. Having no cubic parent high temperature counterpart, Ca2Fe2O5 crystals were found to be not twinned. We report on structural characterization of the as-grown single crystals by neutron and X-ray diffraction, as well as scanning electron microscopy (SEM) coupled with EDX (Energy Dispersive X-Ray Spectroscopy) analysis and isotope exchange experiments. Full article
(This article belongs to the Special Issue Traveling Solvent Floating Zone (TSFZ) Method in Crystal Growth)
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9 pages, 2633 KB  
Article
Shear-Thinning Characteristics of Nematic Liquid Crystals Doped with Nanoparticles
by Munehiro Kimura, Zur Ain Binti Hanafi, Tatsuya Takagi, Ryosuke Sawara and Shuji Fujii
Crystals 2016, 6(11), 145; https://doi.org/10.3390/cryst6110145 - 12 Nov 2016
Cited by 5 | Viewed by 6311
Abstract
This work investigated changes in the physical properties of nematic liquid crystals (NLCs) upon doping with nanoparticles. Shear viscosity measurements demonstrated the shear-thinning of typical NLCs following the addition of small amounts of nanoparticles at approximately 1 wt. %. However, neither the birefringence [...] Read more.
This work investigated changes in the physical properties of nematic liquid crystals (NLCs) upon doping with nanoparticles. Shear viscosity measurements demonstrated the shear-thinning of typical NLCs following the addition of small amounts of nanoparticles at approximately 1 wt. %. However, neither the birefringence nor the dielectric anisotropy was significantly affected at these levels of doping. The shear-thinning appears to result from the locally ordered alignment of the NLCs in the vicinity of the nanoparticles rather than from reductions in the bulk order parameters. Full article
(This article belongs to the Section Liquid Crystals)
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9 pages, 1018 KB  
Article
Interplay Effect of Excitation and Temperature on Carrier Transfer between Vertically Aligned InAs/GaAs Quantum Dot Pairs
by Yao Liu, Ying Wang, Baolai Liang, Qinglin Guo, Shufang Wang, Guangsheng Fu, Yuriy I. Mazur, Morgan E. Ware and Gregory J. Salamo
Crystals 2016, 6(11), 144; https://doi.org/10.3390/cryst6110144 - 10 Nov 2016
Cited by 9 | Viewed by 6956
Abstract
Carrier transfer in vertically-coupled InAs/GaAs quantum dot (QD) pairs is investigated. Photoluminescence (PL) and PL excitation spectra measured at low temperature indicate that the PL peak intensity ratio between the emission from the two sets of QDs—i.e., the relative population of carriers between [...] Read more.
Carrier transfer in vertically-coupled InAs/GaAs quantum dot (QD) pairs is investigated. Photoluminescence (PL) and PL excitation spectra measured at low temperature indicate that the PL peak intensity ratio between the emission from the two sets of QDs—i.e., the relative population of carriers between the two layers of QDs—changes with increasing excitation intensity. Temperature-dependent PL reveals unexpected non-monotonic variations in the peak wavelength and linewidth of the seed layer of QDs with temperature. The PL intensity ratio exhibits a “W” behavior with respect to the temperature due to the interplay between temperature and excitation intensity on the inter-layer carrier transfer. Full article
(This article belongs to the Special Issue Current and Future Directions in Crystal Growth by Molecular Beam Epitaxy (MBE))
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13 pages, 1054 KB  
Review
Dirac Cones in Graphene, Interlayer Interaction in Layered Materials, and the Band Gap in MoS2
by Ivan N. Yakovkin
Crystals 2016, 6(11), 143; https://doi.org/10.3390/cryst6110143 - 10 Nov 2016
Cited by 48 | Viewed by 18225
Abstract
The 2D outlook of graphene and similar layers has initiated a number of theoretical considerations of electronic structure that are both interesting and exciting, but applying these ideas to real layered systems, in terms of a model 2D system, must be done with [...] Read more.
The 2D outlook of graphene and similar layers has initiated a number of theoretical considerations of electronic structure that are both interesting and exciting, but applying these ideas to real layered systems, in terms of a model 2D system, must be done with extreme care. In the present review, we will discuss the applicability of the 2D concept with examples of peculiarities of electronic structures and interactions in particular layered systems: (i) Dirac points and cones in graphene; (ii) van der Waals interaction between MoS2 monolayers; and (iii) the issue of a 2D screening in estimates of the band gap for MoS2 monolayers. Full article
(This article belongs to the Special Issue Two-Dimensional Materials beyond Graphene and their Van der Waals Heterostructures)
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7 pages, 3808 KB  
Article
Polarized Light Microscopy Study on the Reentrant Phase Transition in a (Ba1 – xKx)Fe2As2 Single Crystal with x = 0.24
by Yong Liu, Makariy A. Tanatar, Erik Timmons and Thomas A. Lograsso
Crystals 2016, 6(11), 142; https://doi.org/10.3390/cryst6110142 - 9 Nov 2016
Cited by 3 | Viewed by 6804
Abstract
A sequence of structural/magnetic transitions on cooling is reported in the literature for hole-doped iron-based superconductor (Ba1 − xKx)Fe2As2 with x = 0.24. By using polarized light microscopy, we directly observe the formation of orthorhombic domains [...] Read more.
A sequence of structural/magnetic transitions on cooling is reported in the literature for hole-doped iron-based superconductor (Ba1 − xKx)Fe2As2 with x = 0.24. By using polarized light microscopy, we directly observe the formation of orthorhombic domains in (Ba1 − xKx)Fe2As2 (x = 0.24) single crystal below a temperature of simultaneous structural/magnetic transition TN ~ 80 K. The structural domains vanish below ~30 K, but reappear below T = 15 K. Our results are consistent with reentrance transformation sequence from high-temperature tetragonal (HTT) to low temperature orthorhombic (LTO1) structure at TN ~ 80 K, LTO1 to low temperature tetragonal (LTT) structure at Tc ~ 25 K, and LTT to low temperature orthorhombic (LTO2) structure at T ~ 15 K. Full article
(This article belongs to the Special Issue Correlated Electron Crystals)
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19 pages, 4328 KB  
Article
Determination of the Projected Atomic Potential by Deconvolution of the Auto-Correlation Function of TEM Electron Nano-Diffraction Patterns
by Liberato De Caro, Francesco Scattarella and Elvio Carlino
Crystals 2016, 6(11), 141; https://doi.org/10.3390/cryst6110141 - 3 Nov 2016
Cited by 4 | Viewed by 9112
Abstract
We present a novel method to determine the projected atomic potential of a specimen directly from transmission electron microscopy coherent electron nano-diffraction patterns, overcoming common limitations encountered so far due to the dynamical nature of electron-matter interaction. The projected potential is obtained by [...] Read more.
We present a novel method to determine the projected atomic potential of a specimen directly from transmission electron microscopy coherent electron nano-diffraction patterns, overcoming common limitations encountered so far due to the dynamical nature of electron-matter interaction. The projected potential is obtained by deconvolution of the inverse Fourier transform of experimental diffraction patterns rescaled in intensity by using theoretical values of the kinematical atomic scattering factors. This novelty enables the compensation of dynamical effects typical of transmission electron microscopy (TEM) experiments on standard specimens with thicknesses up to a few tens of nm. The projected atomic potentials so obtained are averaged on sample regions illuminated by nano-sized electron probes and are in good quantitative agreement with theoretical expectations. Contrary to lens-based microscopy, here the spatial resolution in the retrieved projected atomic potential profiles is related to the finer lattice spacing measured in the electron diffraction pattern. The method has been successfully applied to experimental nano-diffraction data of crystalline centrosymmetric and non-centrosymmetric specimens achieving a resolution of 65 pm. Full article
(This article belongs to the Special Issue Correlated Electron Crystals)
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12 pages, 12568 KB  
Article
Facile Synthesis, Characterization, and Visible-light Photocatalytic Activities of 3D Hierarchical Bi2S3 Architectures Assembled by Nanoplatelets
by Tiekun Jia, Xiaofeng Wang, Fei Long, Jili Li, Zhihua Kang, Fang Fu, Guang Sun and Jian Chen
Crystals 2016, 6(11), 140; https://doi.org/10.3390/cryst6110140 - 31 Oct 2016
Cited by 14 | Viewed by 5534
Abstract
3D hierarchical Bi2S3 architectures have been successfully synthesized via a simple and effective hydrothermal process. The as-prepared Bi2S3 samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption- desorption isotherms, [...] Read more.
3D hierarchical Bi2S3 architectures have been successfully synthesized via a simple and effective hydrothermal process. The as-prepared Bi2S3 samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption- desorption isotherms, and UV-vis diffuse reflectance spectrum (DRS). The observation of field emission scanning electron microscope (FESEM) images showed that numerous nanoplatelets are randomly arranged and interconnected with each other, which are assembled into 3D hierarchical Bi2S3 architectures. The photocatalytic activity of the as-prepared Bi2S3 samples was evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The effect of hydrothermal temperature, reaction time, pH value and shape on the photocatalytic efficiency of the as-prepared Bi2S3 samples was investigated. The results showed that 3D hierarchical Bi2S3 architectures prepared at 165 °C for 12 h at a pH of 2.4 exhibits high photocatalytic efficiency, which could be ascribed to the synergetic effect of the shape, surface area, crystallinity, band gap and crystalline size. Full article
(This article belongs to the Special Issue Mesocrystals and Hierarchical Structures)
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19 pages, 4147 KB  
Communication
Structural and Theoretical Evidence of the Depleted Proton Affinity of the N3-Atom in Acyclovir
by Esther Vílchez-Rodríguez, Inmaculada Pérez-Toro, Antonio Bauzá and Antonio Matilla-Hernández
Crystals 2016, 6(11), 139; https://doi.org/10.3390/cryst6110139 - 29 Oct 2016
Cited by 6 | Viewed by 6944
Abstract
The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH)2 is a by-product of [...] Read more.
The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH)2 is a by-product of the synthesis. In the all-trans centrosymmetric complex anion, (a) the Cu(II) atom exhibits an elongated octahedral coordination; (b) the metal-binding pattern of acyclovir (acv) consists of a Cu–N7(acv) bond plus an (aqua)O–H···O6(acv) interligand interaction; and (c) trans-apical/distal sites are occupied by monodentate O-sulfate donor anions. Neutral acyclovir and aqua-proximal ligands occupy the basal positions, stabilizing the metal binding pattern of acv. Each hydronium(1+) ion builds three H-bonds with O–sulfate, O6(acv), and O–alcohol(acv) from three neighboring complex anions. No O atoms of solvent water molecules are involved as acceptors. Theoretical calculations of molecular electrostatic potential surfaces and atomic charges also support that the O-alcohol of the N9(acv) side chain is a better H-acceptor than the N3 or the O-ether atoms of acv. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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12 pages, 2445 KB  
Article
Synthesis, Crystal Structure and Thermal Stability of 1D Linear Silver(I) Coordination Polymers with 1,1,2,2-Tetra(pyrazol-1-yl)ethane
by Evgeny Semitut, Vladislav Komarov, Taisiya Sukhikh, Evgeny Filatov and Andrei Potapov
Crystals 2016, 6(11), 138; https://doi.org/10.3390/cryst6110138 - 29 Oct 2016
Cited by 19 | Viewed by 6672
Abstract
Two new linear silver(I) nitrate coordination polymers with bitopic ligand 1,1,2,2-tetra(pyrazol-1-yl)ethane were synthesized. Synthesized compounds were characterized by IR spectroscopy, elemental analysis, powder X-ray diffraction and thermal analysis. Silver coordination polymers demonstrated a yellow emission near 500 nm upon excitation at 360 nm. [...] Read more.
Two new linear silver(I) nitrate coordination polymers with bitopic ligand 1,1,2,2-tetra(pyrazol-1-yl)ethane were synthesized. Synthesized compounds were characterized by IR spectroscopy, elemental analysis, powder X-ray diffraction and thermal analysis. Silver coordination polymers demonstrated a yellow emission near 500 nm upon excitation at 360 nm. Crystal structures of coordination polymers were determined and structural peculiarities are discussed. In both of the structures, silver ions are connected via bridging ligand molecules to form polymeric chains with a five-atomic environment. The coordination environment of the central atom corresponds to a distorted trigonal bipyramid with two N atoms of different ligands in apical positions. The Ag–N bond distances vary in a wide range of 2.31–2.62 Å, giving strongly distorted metallacycles. Thermolysis of coordination polymers in reductive atmosphere (H2/He) leads to the formation of silver nanoparticles with a narrow size distribution. Full article
(This article belongs to the Special Issue Crystal Structure of Complex Compounds)
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Review
Quasicrystals and Other Aperiodic Structures in Mineralogy
by Carlos M. Pina and Victoria López-Acevedo
Crystals 2016, 6(11), 137; https://doi.org/10.3390/cryst6110137 - 27 Oct 2016
Cited by 5 | Viewed by 13091
Abstract
In this article, we first present and discuss eighteenth-century descriptions of minerals that contributed decisively to the development of crystallography. Remarkably, these old crystallographic descriptions included morphologies with symmetries incompatible with an internal periodic order of atoms, which, however, have been recognised to [...] Read more.
In this article, we first present and discuss eighteenth-century descriptions of minerals that contributed decisively to the development of crystallography. Remarkably, these old crystallographic descriptions included morphologies with symmetries incompatible with an internal periodic order of atoms, which, however, have been recognised to be characteristics of quasicrystals. Moreover, we also review a number of studies of minerals with aperiodic crystal structures, including recently reported natural quasicrystals of extra-terrestrial origin. Finally, we discuss the current investigations addressing the search for new quasicrystalline minerals in nature. Full article
(This article belongs to the Special Issue Structure and Properties of Quasicrystals 2016)
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