Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

Microtextures Induced by Nanosecond Laser on Ni–Co Alloy Coatings

Ni–Co alloys have a wide range of applications in various fields owning to their excellent physical, chemical, and mechanical properties. In this paper, we prepare Ni–Co alloy coatings on 316L stain steel surfaces by electroplating. We present a novel approach utilizing a nanosecond laser to induce microtextures on Ni–Co alloy coatings. We study experimentally the effects of laser power and scanning rate on the surface morphologies of Ni–Co alloy coatings. The results indicate that the shape and size of induced microtextures can be controlled by the laser power and scanning rate. The size of grains increases with increase in the work current of the laser (WCL) at a certain scanning rate. With the WCL constant, the size of grains decreases with increase in scanning rate while their average height increases. It is a simple and easily-controlled method for the fabrication of microstructures on Ni–Co alloy coatings, which has promising applications in investigations of the properties of microtextured surfaces, such as friction, adhesion, and wetting.     

Metabolic profiles of dioscin in rats revealed by ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry

Dioscin (DIS), one of the most abundant bioactive steroidal saponins in Dioscorea sp., is used as a complementary medicine to treat coronary disease and angina pectoris in China. Although the pharmacological activities and pharmacokinetics of DIS have been well demonstrated, information regarding the final metabolic fates is very limited. This study investigated the in vivo metabolic profiles of DIS after oral administration by ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry method. The structures of the metabolites were identified and tentatively characterized by means of comparing the molecular mass, retention time and fragmentation pattern of the analytes with those of the parent compound. A total of eight metabolites, including seven phase I and one phase II metabolites, were detected and tentatively identified for the first time. Oxidation, deglycosylation and glucuronidation were found to be the major metabolic processes of the compound in rats. In addition, a possible metabolic pathway on the biotransformation of DIS in vivo was proposed. This study provides valuable and new information on the metabolism of DIS, which will be helpful for further understanding its mechanism of action. Copyright © 2015 John Wiley & Sons, Ltd.     

Utilizing the Space‐Charge Region of the FeNi‐LDH/CoP p‐n Junction to Promote Performance in Oxygen Evolution Electrocatalysis

The modulation of electron density is an effective option for efficient alternative electrocatalysts. Here, p‐n junctions are constructed in 3D free‐standing FeNi‐LDH/CoP/carbon cloth (CC) electrode (LDH=layered double hydroxide). The positively charged FeNi‐LDH in the space‐charge region can significantly boost oxygen evolution reaction. Therefore, the j at 1.485 V (vs. RHE) of FeNi‐LDH/CoP/CC achieves ca. 10‐fold and ca. 100‐fold increases compared to those of FeNi‐LDH/CC and CoP/CC, respectively. Density functional theory calculation reveals OH^? has a stronger trend to adsorb on the surface of FeNi‐LDH side in the p‐n junction compared to individual FeNi‐LDH further verifying the synergistic effect in the p‐n junction. Additionally, it represents excellent activity toward water splitting. The utilization of heterojunctions would open up an entirely new possibility to purposefully regulate the electronic structure of active sites and promote their catalytic activities.     

Metabolic Profiling of Amino Acids by Liquid Chromatography–Tandem Mass Spectrometry (LC–MS) to Characterize the Significance of Glutamine in Triple-Negative Breast Cancer (TNBC)

Triple-negative breast cancer (TNBC) is considered to be aggressive based on its low overall survival and disease-free rates. Currently, there is no molecular-targeted therapy. The identification of a suitable biomarker is still a research focus for TNBC at the present time. Amino acid metabolism fulfills multiple important physiological roles in humans. Their metabolic abnormalities have been reported in numerous cancer studies and amino acid pathways may also be chemotherapeutic targets. This study reports the profiling analysis of amino acids in TNBC and non-TNBC cell lines for detecting biomarkers based on the strategy of N-phosphorylation labeling with liquid chromatography–tandem mass spectrometry (LC–MS). Glutamine (Gln) was found to be significantly down-regulated in TNBC cells because it was largely absorbed and consumed in the TNBC cell lines. These results indicate faster proliferation of TNBC and higher consumption of glutamine to meet the material and energy demand, suggesting its potential role in TNBC progression. Hence, glutamine may be regarded as a biomarker and Gln-targeted approaches may become a new therapeutic strategies for TNBC.     

Directing-Group-Free C7-Alkylations of N-Alkylindoles Mediated by Cationic Zirconium Complexes: Role of Brønsted Acid for Catalytic Manifold

Highly position selective alkylations of N-alkylindoles at C7-positions have been enabled by cationic zirconium complexes. The strategy provides a straightforward access to install alkyl groups at C7-positions of indoles without a complex directing group. Mechanistic studies provided support for the importance of Brønsted acids in the catalytic manifold.     

Zeeman效应实验一定能推断出原子的g_J值吗?

本文以实例对Zeeman效应一定能推断原子的gJ值问题做了否定的回答。