Solid-state luminescence of Au(I) complexes with external stimuli-responsive properties

In the last decade, the field of stimuli-responsive luminescent materials have been intensely emerged because of the high potential application to functional sensors or photoelectronic devices. In particular, luminescent molecular crystals constructed from Au(I) complexes have produced a wide range of examples of luminescent alterations when some external stimulations, such as heat, mechanical stress, vapor (or solvents), were applied to the solid samples. In this review, we describe the recent progress through a summary of the reported Au(I) complexes based on their utilized stimuli-responsive mechanisms, which are categorized in crystal phase transitions (“crystal-to-amorphous”, “crystal-to-crystal” and “single-crystal-to-single-crystal” transitions) and molecular rotation in crystalline media, respectively.     

Enhanced 1T′-Phase Stabilization and Chemical Reactivity in a MoTe2 Monolayer through Contact with a 2D Ca2N Electride

Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe₂ has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe₂ has been realized experimentally by Ca₂N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca₂N would affect the basal plane reactivity of MoTe₂. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe₂ monolayer via interacting with Ca₂N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe₂/Ca₂N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca₂N to 2H-MoTe₂ to make it strongly n-type doped. Moreover, Ca₂N doping significantly lowers the energy of 1T′-MoTe₂ and dynamically triggers the 2H-to-1T′ transformation. The Ca₂N-induced phase modulation can also be applied to tune the phase energetics of MoS₂ and MoSe₂. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe₂ is enhanced after forming heterostructure with Ca₂N, potentially providing basis for surface modification and other related catalytic applications.     

Phase transitions in graphs on orientable surfaces

Let be the orientable surface of genus and denote by the class of all graphs on vertex set with edges embeddable on . We prove that the component structure of a graph chosen uniformly at random from features two phase transitions. The first phase transition mirrors the classical phase transition in the Erd?s‐Rényi random graph chosen uniformly at random from all graphs with vertex set and edges. It takes place at , when the giant component emerges. The second phase transition occurs at , when the giant component covers almost all vertices of the graph. This kind of phenomenon is strikingly different from and has only been observed for graphs on surfaces.     

Comparison of the stability of thymine tautomers and the interaction of its tautomers with Na+, K+, Mg2+ and Ca2+ in gas and solvent phases

The present study compared the interactions among Na ⁺, K ⁺, Mg²⁺ and Ca²⁺, thymine and its tautomers in the gas and solvent phase, an interaction dependent upon the electronic construction of the tautomers. Three types of cation interaction with thymine and its tautomers were observed. In the first one, the metal cations interacted with a lone pair of nitrogen or oxygen of the tautomers. In the second type, there was an interaction among the cations, nitrogen and oxygen at the same time; the last one was that of cations with the electron density of thymine π-system, where the cations were perpendicular to the ring of thymine. The interaction of metals cation with tautomers was studied in the gas and solvent phases; a comparison was then made between interactions in two phases. The interaction energy for all complexes indicated the stability of complexes, an energy which was higher in Ca²⁺ and Mg²⁺ compared with Na⁺ and K⁺. Concerning K⁺ and Na⁺, the stability of all complexes of tautomers was greater than that of thymine complexes; however, the stability of certain Ca²⁺ and Mg²⁺ complexes was lower than the complexes of thymine.     

Tolerance factor and phase stability of the garnet structure. Corrigendum

An error in an equation in the paper by Song et al. [ Acta Cryst. (2019), C 75 , 1353–1358 ] is corrected.     

Sharper uncertainty principles associated with Lp-norm

Motivated by the well-established phase derivative embedded technique, this study devotes to sharper uncertainty principles related to the L^p-norm type of uncertainty product, giving rise to two kinds of uncertainty inequalities that improve the classical result through providing tighter lower bounds. The conditions that truly reach these better estimates are obtained. Examples and simulations are carried out to verify the correctness of the derived results, and finally, possible applications in time-frequency analysis are also given.     

交错跃迁Hofstadter梯子的量子流相

为玻色Hofstadter梯子模型引入交错跃迁,来扩展模型支持的量子流相.基于精确对角化和密度矩阵重整化群计算发现,无相互作用时,系统中包含横流相、涡旋相和纵流相;横流相来自均匀跃迁时Hofstadter梯子模型的Meissner相,纵流相是交错跃迁时才可见的流相.强相互作用极限下系统的超流区也包含横流相、纵流相和涡旋相,但存在更多的相变级数;超流区的横流相、纵流相之间存在相变但Mott区的不存在,把Mott区的"横、纵流相"称为Mott-均匀相,在Mott区只存在均匀相和涡旋相.跃迁的交错会压缩涡旋相存在的区域,使Mott区最终只剩下均匀相;跃迁的交错不仅能驱动Mott-超流相变,还使磁通的改变也能够驱动系统的Mott-超流相变.对这一系统的研究丰富了磁通系统中的量子流相,同时为研究拓扑流特性提供了模型支持.     

光寻址电位传感器的正交相位检波检测方法

光寻址电位传感器的幅度检测方法易受噪声干扰,灵敏度差,信噪比和精度低,且受调制光源的影响较大,影响检测结果的准确性.为此提出了一种基于正交相位检波的光寻址电位传感器检测方法.该方法是将光寻址电位传感器的输出光电流信号分别与两路正交信号相乘,通过低通滤波提取直流分量并相除,即可得到光寻址电位传感器的输出信号相位信息.与已有的光寻址电位传感器相位检测方法相比,该方法具有算法复杂度低、实时性高的优点.实验研究了调制光源光强对光寻址电位传感器幅度检测和相位检测的影响,对比分析了光寻址电位传感器的传统幅度检测方法与正交相位检波检测方法对pH检测的灵敏度、线性度及信噪比.结果表明,相比于幅度检测方法,调制光源光强对光寻址电位传感器的相位检测影响更小,在频率为10 kHz,pH的范围为1.68~10.01的情况下,相位检测方法比幅度检测方法测得的灵敏度增加了7 mV/pH,精度提高了14.9 mpH,非线性误差减小了0.003%,均方差减少了0.1051×10^-5,信噪比增加了8.2827 dB.该方法特别适用于弱光下的光寻址电位传感器检测.     

Amorphous silicon hexaboride at high pressure

ABSTRACT

We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB₆) using a constant pressure first principles approach. a-SiB₆ is found to undergo a gradual phase transformation to a high-density amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B₁₂ icosahedra are found to persist during compression of a-SiB₆ and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a-SiB_6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one.     

Monte Carlo simulations of magnetic particle suspensions with a simple assessment method for the particle overlap between magnetic spheroids

We have developed a simple assessment method for the overlap between spheroidal particles, which neither requires the complex manipulation of vectors and matrices that is indispensable in the ordinary methods, nor is based on a model potential. Moreover, we have developed an evaluation method for the interaction energy arising from the overlap of the steric layer coating spheroidal particles. This is based on a sphere-connected particle model, but some modifications are introduced in order to express an appropriate repulsive interaction energy at the deepest overlapping position. We have investigated the phase change in a magnetic spheroidal particle suspension for a two-dimensional system by means of Monte Carlo simulations. In the case of no external magnetic field, if the magnetic particle-particle interaction is sufficiently strong to favour cluster formation, long raft-like clusters tend to be formed in a dilute situation. With decreasing values of area fraction, a chain-like structure in a dense situation transforms into a raft-like structure within a narrow range of the particle area fraction. Similarly, the raft-like clusters are preferred in a weak applied magnetic field, but an increase in the field strength induces a phase change from a raft-like into a chain-like structure.

Highlights of the present paper:

1. A simple assessment method has been proposed for the overlap between two spheroidal particles.

2. The particle overlap assessment is free from a complex mathematical manipulation regarding vectors and matrices.

3. A modified sphere-connected model has been proposed in order to more accurately evaluate a repulsive interaction due to the overlap of the steric layers coating spheroidal particles.

4. 2D Monte Carlo simulations have been performed to elucidate the phenomenon of a phase change by magnetic spheroidal particles on a material plane surface.

5. A phase change between a raft-like and a chain-like aggregate structure is able to be controlled by the area fraction of particles and an external magnetic field.