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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The optical properties of GaNxP1−x alloys (0.007⩽x⩽0.031) grown by gas-source molecular-beam epitaxy have been studied. An absorption edge appears in GaNxP1−x at energy below the indirect ΓV–XC transition in GaP, and the absorption edge shifts to lower energy with increasing N concentration. Strong photomodulation signals associated with the absorption edges in GaNxP1−x indicate that a direct fundamental optical transition is taking place, revealing that the fundamental band gap has changed from indirect to direct. This N-induced transformation from indirect to direct band gap is explained in terms of an interaction between the highly localized nitrogen states and the extended states at the Γ conduction-band minimum.
The physical mechanisms which may contribute to the energy and entropy of mixing in oxide systems are identified and discussed. Ionic size, magnetism and electrostatics can all contribute to the configurational energy dependence of transition-metal oxides. While the many sources of substitutional disorder make configurational entropy an essential contribution to the free energy of oxides, electronic and magnetic entropy may be of the same order of magnitude. This is illustrated with some first-principles results on LiCoO2 and LiMnO2.
We have carried out a periodic Kohn-Sham density functional theory investigation of the pathways by which carbon-carbon bonds could be formed during the electrochemical reduction of CO2 on Cu(100) using a model that includes the effects of the electrochemical potential, solvent, and electrolyte. The electrochemical potential was set by relating the applied potential to the Fermi energy and then calculating the number of electrons required by the simulation cell for that specific Fermi energy. The solvent was included as a continuum dielectric, and the electrolyte was described using a linearized Poisson-Boltzmann model. The calculated potential of zero charge for a variety of surfaces agrees with experiment to within a mean average error of 0.09 V, thereby validating the assumptions of the model. Analysis of the mechanism for C-C bond formation revealed that at low-applied potential, C-C bond formation occurs through a CO dimer. However, at high applied potentials, a large activation barrier blocks this pathway; therefore, C-C bond formation occurs through reaction of adsorbed CHO and CO. Rate parameters determined from our calculations were used to simulate the kinetics of ethene formation during the electrochemical reduction of CO over a Cu(100) surface. An excellent match was observed between previously reported measurements of the partial current for ethene formation as a function of applied voltage and the variation in the partial current for C-C bond formation predicted by our microkinetic model. The electrochemical model reported here is simple, fairly easy to implement, and involves only a small increase in computational cost over calculations neglecting the effects of the electrolyte and the applied field. Therefore, it can be used to study the effects of applied potential and electrolyte composition on the energetics of surface reactions for a wide variety of electrochemical reactions.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Low-temperature synthesis of crystalline silicon and silicon-containing nanowires remains a challenge in synthetic chemistry due to the lack of sufficiently reactive Si precursors. We report that colloidal Si nanowires can be grown using tris(trimethylsilyl)silane or trisilane as the Si precursor by a Ga-mediated solution-liquid-solid (SLS) approach at temperatures of about 200 °C, which is more than 200 °C lower than that reported in the previous literature. We further demonstrate that the new Si chemistry can be adopted to incorporate Si atoms into III-V semiconductor lattices, which holds promise to produce a new Si-containing alloy semiconductor nanowire. This development represents an important step toward low-temperature fabrication of Si nanowire-based devices for broad applications.
A micro-mechanistic understanding of bone fracture that encompasses how cracks interact with the underlying microstructure and defines their local failure mode is lacking, despite extensive research n the response of bone to a variety of factors like aging, loading, and/or disease.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The Internet has created a boom in long-distance optical communications. Web surfers click away and download ever-larger files, oblivious to their distance from a Web host. As a result the demand for capacity in undersea optical-fibre communications is escalating. A simple way to increase the capacity is to send many separate optical wavelengths through the same fibre, a technique known as wavelength division multiplexing. However, there is a limit to the optical power that can be used to send information along a fibre, and this – rather than the bandwidth of the fibre, which is prodigious – limits the capacity of optical fibres to carry information.
One of the most intriguing protein materials found in nature is bone, a material composed of assemblies of tropocollagen molecules and tiny hydroxyapatite mineral crystals that form an extremely tough, yet lightweight, adaptive and multifunctional material. Bone has evolved to provide structural support to organisms, and therefore its mechanical properties are of great physiological relevance. In this article, we review the structure and properties of bone, focusing on mechanical deformation and fracture behavior from the perspective of the multidimensional hierarchical nature of its structure. In fact, bone derives its resistance to fracture with a multitude of deformation and toughening mechanisms at many size scales ranging from the nanoscale structure of its protein molecules to the macroscopic physiological scale.
The success of lithographic processes in microelectronics fabrication depends on the reproducible generation of desired polymer resist film thickness and profile uniformity. Numerous process variables affect the outcome of spin coating of resists on wafers. A thorough understanding of the intricate interdependence of process parameters is essential to guide future process design and improvement. A mathematical model is derived to elucidate the dominant mechanisms governing film formation. The non-Newtonian character of the resist solution is taken into account, as well as the changes in resist viscosity and solvent diffusivity with changing polymer concentration. Results obtained from this model show that polymer film thickness is controlled by convective radial flow of the resist solution and solvent evaporation. The former process governs film thickness during the early stages of the process, while the latter becomes significant in later stages. The model accurately describes the experimentally observed dependence of film thickness on the variables affecting the spin-coating process.
