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Crystals, Volume 8, Issue 5 (May 2018)

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Cover Story (view full-size image) k-(BEDT-TTF)2X (X= Cu[N(CN)2]Cl, Cu2(CN)3, and Ag2(CN)3) are known as Mott insulators driven by [...] Read more.
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Open AccessArticle Transitions and Geometric Evolution of Cu309 Nanocluster during Slow Cooling Process
Crystals 2018, 8(5), 231; https://doi.org/10.3390/cryst8050231
Received: 12 April 2018 / Revised: 16 May 2018 / Accepted: 17 May 2018 / Published: 21 May 2018
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Abstract
Since the nucleation and growth of clusters is usually a non-equilibrium condensation process, a distribution of structural isomers for a given cluster size may be encountered even under the same conditions. In this work, molecular dynamics simulations are performed on sets of molten
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Since the nucleation and growth of clusters is usually a non-equilibrium condensation process, a distribution of structural isomers for a given cluster size may be encountered even under the same conditions. In this work, molecular dynamics simulations are performed on sets of molten clusters of Cu309 to study their structures at low temperatures while controlling the cooling rate. Several different final structures including perfect icosahedra (ICO), imperfect Mark’ decahedra (MDEC) and imperfect FCC truncated octahedra (TOCT) are obtained even at the same cooling rate. It is calculated that the most favorable structure is icosahedra, which becomes more and more favorable as the cooling rate is slowed. To better understand the process of crystallization, several techniques, including potential-temperature curves, common neighbor analysis (CNA) and radial distribution function (RDF), are used to analyze and study the structural transition. Results show that different structures are obtained under identical conditions due to the stochastic nature of nucleation and relatively small energy difference between isomers. The process of geometrical evolution for icosahedra is given by comparing and analyzing the time evolution of the root-mean-square deviation (RMSD) of atoms located in every shell. Full article
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Open AccessArticle Self-Assembly of 3d-4f ZnII-LnIII (Ln = Ho and Er) Bis(salamo)-Based Complexes: Controlled Syntheses, Structures and Fluorescence Properties
Crystals 2018, 8(5), 230; https://doi.org/10.3390/cryst8050230
Received: 26 April 2018 / Revised: 13 May 2018 / Accepted: 19 May 2018 / Published: 20 May 2018
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Abstract
Two new hetero-trinuclear 3d-4f complexes [Zn2(L)Ho(μ2-OAc)2(OAc)(MeOH)]·CH2Cl2 (1) and [Zn2(L)Er(μ2-OAc)2]OAc (2), derived from a bis(salamo)-based ligand H4L, were synthesized and characterized via elemental
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Two new hetero-trinuclear 3d-4f complexes [Zn2(L)Ho(μ2-OAc)2(OAc)(MeOH)]·CH2Cl2 (1) and [Zn2(L)Er(μ2-OAc)2]OAc (2), derived from a bis(salamo)-based ligand H4L, were synthesized and characterized via elemental analyses, IR, UV–Vis, fluorescence spectra and X-ray crystallography. The X-ray crystal structure analyses demonstrated that two μ2-acetateanions bridge the ZnII and LnIII (Ln = Ho (1) and Er (2)) atoms in a μ2-fashion forming similar hetero-trinuclear structures, respectively. In complex 1, one methanol molecule as coordinating solvent participates in the coordination, the two ZnII atoms are six- and five-coordinated and have geometries of slightly distorted tetragonal pyramid and octahedron, and the HoIII atom is nine-coordinated and has the geometry of a mono-capped square antiprism. In complex 2, the two ZnII atoms both possess five-coordinated tetragonal pyramid geometries, and the ErIII atom is eight-coordinated with a square antiprism geometry. Furthermore, the fluorescence properties of complexes 1 and 2 were determined. Full article
(This article belongs to the Section Interactions in Crystal Structures)
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Open AccessArticle A New Family of Heterometallic LnIII[12-MCFeIIIN(shi)-4] Complexes: Syntheses, Structures and Magnetic Properties
Crystals 2018, 8(5), 229; https://doi.org/10.3390/cryst8050229
Received: 21 April 2018 / Revised: 13 May 2018 / Accepted: 17 May 2018 / Published: 19 May 2018
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Abstract
A new family of LnIII [12-Metallacrown-4] compounds of formulas (C5H6N) [LnFe4(shi)4(C6H5COO)4(Py)4]·3.5Py [Ln = EuIII (1); GdIII (2); TbIII (
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A new family of LnIII [12-Metallacrown-4] compounds of formulas (C5H6N) [LnFe4(shi)4(C6H5COO)4(Py)4]·3.5Py [Ln = EuIII (1); GdIII (2); TbIII (3); DyIII (4); and, H3shi = salicylhydroxamic acid] were obtained through one-pot reactions with H3shi, Fe(NO3)3·9H2O, and, Ln(NO3)3·6H2O as reagents. Single-crystal X-ray analyses show that they are isostructural and have the similar [12-MCFeIII N(shi)-4] core, with four benzoate molecules bridging the central LnIII ion to the ring FeIII ions. The negative charge of the 12-MC-4 metallacrown is balanced by one pyridinium cation, which forms the hydrogen bond with an adjacent solvent pyridine molecule. Magnetic measurements demonstrate antiferromagnetic coupling interactions and field-induced slow magnetic relaxation in complex 4. Full article
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Open AccessArticle Effect of Lithium Doping on Microstructural and Optical Properties of ZnO Nanocrystalline Films Prepared by the Sol-Gel Method
Crystals 2018, 8(5), 228; https://doi.org/10.3390/cryst8050228
Received: 28 April 2018 / Revised: 16 May 2018 / Accepted: 16 May 2018 / Published: 19 May 2018
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Abstract
The Zn1−xLixO (x = 0, 0.01, 0.03, and 0.05) nanocrystalline films were synthesized on silicon (Si) substrates by using the sol-gel method. The crystal structure and surface morphology of these films were investigated by X-ray diffraction (XRD) and field
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The Zn1−xLixO (x = 0, 0.01, 0.03, and 0.05) nanocrystalline films were synthesized on silicon (Si) substrates by using the sol-gel method. The crystal structure and surface morphology of these films were investigated by X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM). We observed that the average grain size was gradually reduced with increasing doping Li content. Photoluminescence (PL) spectra show that increasing the Li content will deteriorate the crystalline quality and result in the decrease of ultraviolet emission from the excitonic recombination and the enhancement of visible emission from the recombination between the intrinsic defects. The current-voltage properties of Zn1−xLixO nanocrystalline films were also studied under dark and photo-illumination for photo-detection applications. The normalized photo-to-dark-current ratio (Iphoto − Idark)/Idark has been enhanced from 315 to 4161 by increasing the Li content of the Zn1−xLixO nanocrystalline films from zero to 0.05. Full article
(This article belongs to the Special Issue Functional Oxide Based Thin-Film Materials)
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Open AccessCommunication Structural and Hirshfeld Surface Analyses of a Novel Hetero-Tetranuclear CuII-NaI Bis(Salamo)-Based Coordination Compound
Crystals 2018, 8(5), 227; https://doi.org/10.3390/cryst8050227
Received: 12 March 2018 / Revised: 15 May 2018 / Accepted: 16 May 2018 / Published: 18 May 2018
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Abstract
The newly designed butterfly-shaped hetero-tetranuclear CuII-NaI coordination compound, [Cu3(HL)2Na]∙Pic (Pic is abbreviation of picrate) (1) which is derived from a naphthalenediol-based bis(Salamo)-type chelating ligand H4L have been synthesized and characterized by
[...] Read more.
The newly designed butterfly-shaped hetero-tetranuclear CuII-NaI coordination compound, [Cu3(HL)2Na]∙Pic (Pic is abbreviation of picrate) (1) which is derived from a naphthalenediol-based bis(Salamo)-type chelating ligand H4L have been synthesized and characterized by elemental analyses, UV-vis spectra, IR spectra analysis, and Hirshfeld surface analysis. X-ray crystallographic analyses revealed that the coordination compound 1 is a novel hetero-tetranuclear CuII-NaI bis(Salamo)-type coordination compound and it differs from heterotrinuclear CuII-NaI bis(Salamo)-type coordination compound reported earlier. The Cu1 and Cu3 atoms are tetra-coordinated with geometries of distorted square pyramid, while Cu2 atom are hexa-coordinated with the geometry of a distorted octahedron. The NaI atom is octa-coordinated with the geometry of a distorted hexagonal bipyramid. Furthermore, the supramolecular structure and Hirshfeld surface analyses have been discussed in detail. Full article
(This article belongs to the Section Interactions in Crystal Structures)
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Open AccessReview Brief Review of Surface Passivation on III-V Semiconductor
Crystals 2018, 8(5), 226; https://doi.org/10.3390/cryst8050226
Received: 30 March 2018 / Revised: 4 May 2018 / Accepted: 9 May 2018 / Published: 18 May 2018
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Abstract
The III-V compound semiconductor, which has the advantage of wide bandgap and high electron mobility, has attracted increasing interest in the optoelectronics and microelectronics field. The poor electronic properties of III-V semiconductor surfaces resulting from a high density of surface/interface states limit III-V
[...] Read more.
The III-V compound semiconductor, which has the advantage of wide bandgap and high electron mobility, has attracted increasing interest in the optoelectronics and microelectronics field. The poor electronic properties of III-V semiconductor surfaces resulting from a high density of surface/interface states limit III-V device technology development. Various techniques have been applied to improve the surface and interface quality, which cover sulfur-passivation, plasmas-passivation, ultrathin film deposition, and so on. In this paper, recent research of the surface passivation on III-V semiconductors was reviewed and compared. It was shown that several passivation methods can lead to a perfectly clean surface, but only a few methods can be considered for actual device integration due to their effectiveness and simplicity. Full article
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Open AccessReview The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds
Crystals 2018, 8(5), 225; https://doi.org/10.3390/cryst8050225
Received: 25 April 2018 / Revised: 13 May 2018 / Accepted: 14 May 2018 / Published: 18 May 2018
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Abstract
Recognizing the bonding situations in chemical compounds is of fundamental interest for materials design because this very knowledge allows us to understand the sheer existence of a material and the structural arrangement of its constituting atoms. Since its definition 25 years ago, the
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Recognizing the bonding situations in chemical compounds is of fundamental interest for materials design because this very knowledge allows us to understand the sheer existence of a material and the structural arrangement of its constituting atoms. Since its definition 25 years ago, the Crystal Orbital Hamilton Population (COHP) method has been established as an efficient and reliable tool to extract the chemical-bonding information based on electronic-structure calculations of various quantum-chemical types. In this review, we present a brief introduction into the theoretical background of the COHP method and illustrate the latter by diverse applications, in particular by looking at representatives of the class of (polar) intermetallic compounds, usually considered as “black sheep” in the light of valence-electron counting schemes. Full article
(This article belongs to the Special Issue Compounds with Polar Metallic Bonding)
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Open AccessArticle An Analytical Solution to Lumped Parameter Equivalent Circuit Model of Organic Solar Cells
Crystals 2018, 8(5), 224; https://doi.org/10.3390/cryst8050224
Received: 21 April 2018 / Revised: 6 May 2018 / Accepted: 17 May 2018 / Published: 18 May 2018
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Abstract
In this paper, an analytical and closed-form solution to the lumped parameter equivalent circuit model of organic solar cells is proposed to complete the simulations of the S-shaped I-V characteristics. Based on the model previously proposed by Mazhari, the set of
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In this paper, an analytical and closed-form solution to the lumped parameter equivalent circuit model of organic solar cells is proposed to complete the simulations of the S-shaped I-V characteristics. Based on the model previously proposed by Mazhari, the set of terminal current and voltage equations describing the three diodes is solved and the effects from the model parameters are illustrated. Our solutions are verified by being compared with the least square method results and experimental data, respectively. Good agreements show that our solution calculation scheme is not only both accurate and efficient, but also valid in the whole operation regime of solar cells, especially for the S-shaped kink on the condition where the terminal voltage is larger than the open circuit voltage. Such an analytical solution can play an important role in the simulations for I-V characteristics of solar cells, fast extractions of the model parameters, and implements into practical photovoltaic device simulators. Full article
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Open AccessReview One-Dimensional Zinc Oxide Nanomaterials for Application in High-Performance Advanced Optoelectronic Devices
Crystals 2018, 8(5), 223; https://doi.org/10.3390/cryst8050223
Received: 27 April 2018 / Revised: 13 May 2018 / Accepted: 13 May 2018 / Published: 18 May 2018
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Abstract
Unlike conventional bulk or film materials, one-dimensional (1D) semiconducting zinc oxide (ZnO) nanostructures exhibit excellent photoelectric properties including ultrahigh intrinsic photoelectric gain, multiple light confinement, and subwavelength size effects. Compared with polycrystalline thin films, nanowires usually have high phase purity, no grain boundaries,
[...] Read more.
Unlike conventional bulk or film materials, one-dimensional (1D) semiconducting zinc oxide (ZnO) nanostructures exhibit excellent photoelectric properties including ultrahigh intrinsic photoelectric gain, multiple light confinement, and subwavelength size effects. Compared with polycrystalline thin films, nanowires usually have high phase purity, no grain boundaries, and long-distance order, making them attractive for carrier transport in advanced optoelectronic devices. The properties of one-dimensional nanowires—such as strong optical absorption, light emission, and photoconductive gain—could improve the performance of light-emitting diodes (LEDs), photodetectors, solar cells, nanogenerators, field-effect transistors, and sensors. For example, ZnO nanowires behave as carrier transport channels in photoelectric devices, decreasing the loss of the light-generated carrier. The performance of LEDs and photoelectric detectors based on nanowires can be improved compared with that of devices based on polycrystalline thin films. This article reviews the fabrication methods of 1D ZnO nanostructures—including chemical vapor deposition, hydrothermal reaction, and electrochemical deposition—and the influence of the growth parameters on the growth rate and morphology. Important applications of 1D ZnO nanostructures in optoelectronic devices are described. Several approaches to improve the performance of 1D ZnO-based devices, including surface passivation, localized surface plasmons, and the piezo-phototronic effect, are summarized. Full article
(This article belongs to the Special Issue Functional Oxide Based Thin-Film Materials)
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Open AccessArticle Effect of Calcium and Phosphate on Compositional Conversion from Dicalcium Hydrogen Phosphate Dihydrate Blocks to Octacalcium Phosphate Blocks
Crystals 2018, 8(5), 222; https://doi.org/10.3390/cryst8050222
Received: 23 April 2018 / Revised: 8 May 2018 / Accepted: 16 May 2018 / Published: 17 May 2018
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Abstract
Octacalcium phosphate (OCP) has attracted much attention as an artificial bone substitute because of its excellent osteoconductive and bone replacement properties. Although numerous studies have investigated OCP powder fabrication, there are only a few studies on OCP block fabrication. Therefore, in this study,
[...] Read more.
Octacalcium phosphate (OCP) has attracted much attention as an artificial bone substitute because of its excellent osteoconductive and bone replacement properties. Although numerous studies have investigated OCP powder fabrication, there are only a few studies on OCP block fabrication. Therefore, in this study, the feasibility of optimizing dicalcium hydrogen phosphate dihydrate (DCPD) blocks, as a precursor for OCP block fabrication, under a pH 6 adjusted acetate buffer solution at 70 °C for 2 days was investigated. When a DCPD block was immersed in acetate buffer, the block was partially converted to OCP, with a large amount of dicalcium hydrogen phosphate anhydrate (DCPA), and its macroscopic structure was maintained. When the DCPD block was immersed in a Ca-containing solution, it was converted to mainly hydroxyapatite (HAp) with DCPA. On the other hand, when the DCPD block was immersed in a PO4-containing solution, the block was converted to OCP, and its macroscopic structure was maintained. In other words, the PO4-induced calcium phosphate with a Ca/P molar ratio lower than 1.0 may represent an intermediate phase during the compositional transformation from a DCPD block to an OCP block through the dissolution–precipitation reaction. Full article
(This article belongs to the Special Issue Biomimetic Growth of Calcium Phosphate Crystals)
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Open AccessArticle Synthesis and Crystal Structures of Cadmium(II) Cyanide with Branched-Butoxyethanol
Crystals 2018, 8(5), 221; https://doi.org/10.3390/cryst8050221
Received: 27 December 2017 / Revised: 12 March 2018 / Accepted: 15 May 2018 / Published: 17 May 2018
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Abstract
Two novel 3D cadmium(II) cyanide coordination polymers with branched-butoxyethanol compounds (iBucel = iso-butoxyethanol, tBucel = tert-butoxyethanol), [{Cd(CN)2(iBucel)2}{Cd(CN)2(H2O)(iBucel)}2{Cd(CN)2}6∙2(iBucel)]nI and [{Cd(CN)2(H2O)1.06(tBucel)0.94
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Two novel 3D cadmium(II) cyanide coordination polymers with branched-butoxyethanol compounds (iBucel = iso-butoxyethanol, tBucel = tert-butoxyethanol), [{Cd(CN)2(iBucel)2}{Cd(CN)2(H2O)(iBucel)}2{Cd(CN)2}6∙2(iBucel)]n I and [{Cd(CN)2(H2O)1.06(tBucel)0.94}{Cd(CN)2(tBucel)}2{Cd(CN)2}2∙1.06(tBucel)]n II, were synthesized and characterized by structural determination. Complex I contains two distinct Cd(II) coordination geometries: octahedral and tetrahedral. In contrast, complex II contains three distinct Cd(II) coordination geometries: octahedral, square-pyramidal, and tetrahedral. In the two complexes, branched-butoxyethanol molecules behave as both a ligand and a guest in the Cd(CN)2 cavities. The framework in I contains octahedral and tetrahedral Cd(II) in a 3:6 ratio. In I, the coordination environments of octahedral Cd(II) are cis-O-Cd-O. The framework in II contains octahedral, square-pyramidal, and tetrahedral Cd(II) in a 1:2:2 ratio. In II, the coordination environment of octahedral Cd(II) is disordered trans-O-Cd-O and the axial oxygen ligand is either a water or tBucel molecule. In II, the square-pyramidal Cd(II) geometry is formed by one tBucel ligand and four cyanide ligands. The Cd(CN)2 frameworks of the two complexes exhibit different structures. Full article
(This article belongs to the Special Issue Crystal Structure Analysis of Supramolecular and Porous Solids)
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Open AccessArticle Metal Halide Perovskite Single Crystals: From Growth Process to Application
Crystals 2018, 8(5), 220; https://doi.org/10.3390/cryst8050220
Received: 21 April 2018 / Revised: 9 May 2018 / Accepted: 9 May 2018 / Published: 17 May 2018
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Abstract
As a strong competitor in the field of optoelectronic applications, organic-inorganic metal hybrid perovskites have been paid much attention because of their superior characteristics, which include broad absorption from visible to near-infrared region, tunable optical and electronic properties, high charge mobility, long exciton
[...] Read more.
As a strong competitor in the field of optoelectronic applications, organic-inorganic metal hybrid perovskites have been paid much attention because of their superior characteristics, which include broad absorption from visible to near-infrared region, tunable optical and electronic properties, high charge mobility, long exciton diffusion length and carrier recombination lifetime, etc. It is noted that perovskite single crystals show remarkably low trap-state densities and long carrier diffusion lengths, which are even comparable with the best photovoltaic-quality silicon, and thus are expected to provide better optoelectronic performance. This paper reviews the recent development of crystal growth in single-, mixed-organic-cation and fully inorganic halide perovskite single crystals, in particular the solution approach. Furthermore, the application of metal hybrid perovskite single crystals and future perspectives are also highlighted. Full article
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Open AccessArticle Recent Insights into Protein Crystal Nucleation
Crystals 2018, 8(5), 219; https://doi.org/10.3390/cryst8050219
Received: 27 April 2018 / Revised: 9 May 2018 / Accepted: 12 May 2018 / Published: 17 May 2018
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Abstract
Homogeneous nucleation of protein crystals in solution is tackled from both thermodynamic and energetic perspectives. The entropic contribution to the destructive action of water molecules which tend to tear up the crystals and to their bond energy is considered. It is argued that,
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Homogeneous nucleation of protein crystals in solution is tackled from both thermodynamic and energetic perspectives. The entropic contribution to the destructive action of water molecules which tend to tear up the crystals and to their bond energy is considered. It is argued that, in contrast to the crystals’ bond energy, the magnitude of destructive energy depends on the imposed supersaturation. The rationale behind the consideration presented is that the critical nucleus size is determined by the balance between destructive and bond energies. By summing up all intra-crystal bonds, the breaking of which is needed to disintegrate a crystal into its constituting molecules, and using a crystallographic computer program, the bond energy of the closest-packed crystals is calculated (hexagonal closest-packed crystals are given as an example). This approach is compared to the classical mean work of separation (MWS) method of Stranski and Kaischew. While the latter is applied merely for the so-called Kossel-crystal and vapor grown crystals, the approach presented can be used to establish the supersaturation dependence of the protein crystal nucleus size of arbitrary lattice structures. Full article
(This article belongs to the Special Issue Biological Crystallization)
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Open AccessArticle One-Step Synthesis of Cu–ZnO@C from a 1D Complex [Cu0.02Zn0.98(C8H3NO6)(C12H8N2)]n for Catalytic Hydroxylation of Benzene to Phenol
Crystals 2018, 8(5), 218; https://doi.org/10.3390/cryst8050218
Received: 3 May 2018 / Revised: 13 May 2018 / Accepted: 14 May 2018 / Published: 16 May 2018
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Abstract
A novel one-dimensional bimetallic complex [Cu0.02Zn0.98(C8H3NO6)(C12H8N2)]n (“Complex”) has been synthesized by a hydrothermal method. A Cu–ZnO@C composite was obtained by a one-step pyrolysis of Complex. Correlated
[...] Read more.
A novel one-dimensional bimetallic complex [Cu0.02Zn0.98(C8H3NO6)(C12H8N2)]n (“Complex”) has been synthesized by a hydrothermal method. A Cu–ZnO@C composite was obtained by a one-step pyrolysis of Complex. Correlated with the characterization results, it is confirmed that both metallic Cu0 and ZnO nanoparticles were highly dispersed on/in the carbon substrate. This simple one-step pyrolysis method avoids the high-temperature pretreatment under H2 commonly required for preparation of such Cu–ZnO catalysts. The Cu–ZnO@C composite was tested with respect to its catalytic activities for the hydroxylation of benzene to phenol with H2O2. The results indicate that the benzene conversion, phenol yield, and phenol selectivity reached the maximum values (55.7%, 32%, and 57.5%, respectively) at Complex carbonized at 600 °C, and were higher than those of the commercial mixed sample. Compared with the other candidate catalysts, the turnover frequency (TOF) of our Cu–ZnO@C catalyst (117.9 mmol mol−1 s−1) can be ranked at the top. The higher catalytic activities should be due to the highly dispersed metallic Cu0 and ZnO particles as well as their synergistic interaction. Full article
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Open AccessReview High-Pressure, High-Temperature Behavior of Silicon Carbide: A Review
Crystals 2018, 8(5), 217; https://doi.org/10.3390/cryst8050217
Received: 26 April 2018 / Revised: 10 May 2018 / Accepted: 11 May 2018 / Published: 16 May 2018
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Abstract
The high-pressure behavior of silicon carbide (SiC), a hard, semi-conducting material commonly known for its many polytypic structures and refractory nature, has increasingly become the subject of current research. Through work done both experimentally and computationally, many interesting aspects of high-pressure SiC have
[...] Read more.
The high-pressure behavior of silicon carbide (SiC), a hard, semi-conducting material commonly known for its many polytypic structures and refractory nature, has increasingly become the subject of current research. Through work done both experimentally and computationally, many interesting aspects of high-pressure SiC have been measured and explored. Considerable work has been done to measure the effect of pressure on the vibrational and material properties of SiC. Additionally, the transition from the low-pressure zinc-blende B3 structure to the high-pressure rocksalt B1 structure has been measured by several groups in both the diamond-anvil cell and shock communities and predicted in numerous computational studies. Finally, high-temperature studies have explored the thermal equation of state and thermal expansion of SiC, as well as the high-pressure and high-temperature melting behavior. From high-pressure phase transitions, phonon behavior, and melting characteristics, our increased knowledge of SiC is improving our understanding of its industrial uses, as well as opening up its application to other fields such as the Earth sciences. Full article
(This article belongs to the Special Issue High-Pressure Studies of Crystalline Materials)
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