First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3

Electronic structure and optical properties of SrHfO₃ are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. From the density of states (DOS) as well as charge density studies, we find that the bonding between Sr and HfO₃ is mainly ionic and that HfO₃ entities bond covalently. The complex dielectric functions are calculated, which are in good agreement with the available experimental results. The effect of the spin-orbit coupling on the optical properties is also investigated and found to be quite small.     

智能实验室管理设想

本文介绍了采用现代物流思想进行物理实验室管理,将物流拣选手段用于物理实验室的管理,促进物理实验室管理现代化．本手段主要利用射频识别技术,依托电子数据管理系统,实现实验器材的动态管理,从而使实验室设备得到最优化应用．     

质子束尾波场中利用密度跃变实现电子捕获及加速的粒子模拟

 用2D3V粒子模拟程序研究了高能质子束驱动的尾波场加速电子的方案,及其在此方案中应用背景等离子体密度的跃变致使等离子体电子自注入加速相区的可能性。粒子模拟结果显示:密度跃变实现了电子的自注入,并且捕获的电子束处于加速相位,等离子体尾波场纵向电场对捕获的电子束起箍缩作用;捕获的电子束随着传输,表现为窄能谱分布;同时随着密度跃变大小的增大,可以增加等离子体电子的捕获。     

Influence of Sulfur Atoms on TADF Properties from Through-Space Charge Transfer Excited States

The harnessing of heavy atom effect of chalcogen elements offers a way for boosting the thermally activated delayed fluorescence (TADF) of purely organic luminescent materials that can harvest triplet excitons. However, the conformational and electronic variations induced by the heavy and large atoms may also have adverse effects on the TADF properties. Herein, the design, synthesis, and structures of a new type of through-space charge transfer (TSCT) emitters containing benzothiazino[2,3,4-kl]phenothiazine (DPTZ) as the donor unit are reported. The influences of S atoms on the emission properties have been systematically investigated by means of theoretical simulations, electrochemical and spectroscopic studies. Although the presence of π-stacking interactions and calculated spin-orbit coupling (SOC) values are beneficial for TSCT-TADF properties, the triplet TSCT states are uplifted to above the locally excited (LE) state of the acceptor moieties. As a result, the new emitters display longer delayed fluorescence lifetimes (τ_DF) of 255.0–114.3 μs and lower PLQYs of 45–61 % in comparison with the O-containing congeners (τ_DF=26.9–6.8 μs; PLQYs=74–71 %). This work highlights that a full consideration of various effects is essential when making use of heavy chalcogen atoms for the design of TADF emitters.     

Highly sensitive multiple fano resonances excitation on all-dielectric metastructure

Optical Review - A multi-Fano resonances optical refractive sensor with high sensitivity and sharp Fano resonances is proposed in this paper. The unit cell of the designed structure consists of two...     

A simple, efficient, and green protocol for Knoevenagel condensation in a cost-effective ionic liquid 2-hydroxyethlammonium formate without a catalyst

Knoevenagel condensation of aromatic aldehydes with active methylene compounds such as malononitrile, ethylcyanoacetate, and cyanoacetamide proceeded very smoothly in reusable and cheap ionic liquid 2-hydroxyethylammonium formate at room temperature in the absence of a catalyst. Compared to other reported ionic liquids, the ionic liquid 2-hydroxyethylammonium formate shows better potential in the applications on the industrial scale with its low cost and viscosity.     

Direct electrochemistry of glucose oxidase on a graphite nanosheet–Nafion composite film modified electrode

The direct electrochemistry of glucose oxidase (GOD) immobilized in a modified electrode based on a composite film of exfoliated graphite nanosheets (GNSs) and Nafion has been investigated for the first time. Direct electron communication between GOD and the electrode was achieved with a fast electron transfer rate (12.6 s^?1). In addition, the bioactivity of GOD was retained after immobilization in the composite film and glucose could be determined based on the decrease of the electrocatalytic response of the reduced form of GOD to dissolved oxygen. The resulting biosensor exhibited higher sensitivity (3.4 μA mM^?1). Considering much lower cost of GNSs and ready preparation from graphite, the GNSs-based modified electrode described here is superior to the carbon nanotubes (CNTs)-based modified electrodes and should have wide applications in third-generation biosensors, bioelectronics and electrocatalysis.     

Pt-Sn/γ-Al2O3-catalyzed highly efficient direct synthesis of secondary and tertiary amines and imines

Versatile syntheses of secondary and tertiary amines by highly efficient direct N‐alkylation of primary and secondary amines with alcohols or by deaminative self‐coupling of primary amines have been successfully realized by means of a heterogeneous bimetallic Pt–Sn/γ‐Al₂O₃ catalyst (0.5 wt % Pt, Pt/Sn molar ratio=1:3) through a borrowing‐hydrogen strategy. In the presence of oxygen, imines were also efficiently prepared from the tandem reactions of amines with alcohols or between two primary amines. The proposed mechanism reveals that an alcohol or amine substrate is initially dehydrogenated to an aldehyde/ketone or NH‐imine with concomitant formation of a [PtSn] hydride. Condensation of the aldehyde/ketone species or deamination of the NH‐imine intermediate with another molecule of amine forms an N‐substituted imine which is then reduced to a new amine product by the in‐situ generated [PtSn] hydride under a nitrogen atmosphere or remains unchanged as the final product under an oxygen atmosphere. The Pt–Sn/γ‐Al₂O₃ catalyst can be easily recycled without Pt metal leaching and has exhibited very high catalytic activity toward a wide range of amine and alcohol substrates, which suggests potential for application in the direct production of secondary and tertiary amines and N‐substituted imines.     

Heterogeneous bimetallic Pt-Sn/γ-Al2O3 catalyzed direct synthesis of diamines from N-alkylation of amines with diols through a borrowing hydrogen strategy

Direct synthesis of diamines has been efficiently realized from the N-alkylation of amines with diols by means of heterogeneous bimetallic Pt-Sn/γ-Al₂O₃ catalyst (0.5 wt % Pt, molar ratio Pt:Sn = 1:3) through a ‘Borrowing Hydrogen’ strategy under ligand-free conditions. The present methodology provides an environmentally benign route to diamines.