Materials Literature
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Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the coverage dependence of the level alignment for a prototypical photocatalytic interfac…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it requires a large amount of computational resources. To reduce computational costs, w…
SrTiO$_{3}$ is known to be an incipient ferroelectric. It is thought that ferroelectric stability in SrTiO$_{3}$ is suppressed by a delicate competition with quantum fluctuation and antiferrodistortion. The ferroelectric phase can, however, be stabilized by doping, isotope manipulation and strain engineering etc. Till…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic chains and semiconductor surfaces. While `rugged' nanoribbons are semiconducting…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature electronic transport coefficients are evaluated within the semi-classical Boltzman…
Challenging quasiparticle self-consistent $G\phantom{\rule{0}{0ex}}W$ calculations expose the major effects of spin-orbit coupling on the optical spectra of these promising solar-cell materials. Nonparabolic dispersion of valence bands is important to the device behavior of such absorbers.
Thiourea (TU), a commercially available laboratory chemical, has been discovered to introduce metallogelation when reacted with copper(II) chloride in aqueous medium. The chemistry involves the reduction of Cu(II) to Cu(I) with concomitant oxidation of thiourea to dithiobisformamidinium dichloride. The gel formation i…
This paper focus on the freezing delay time and the freezing time of sessile droplet on smooth, micro-structured and micro/nano-structured surfaces, and the whole freezing process are comparatively studied. The freezing delay time of the smooth surfaces with roughness smaller than the size of the critical ice nuclei i…
Graphene oxide/polyamidoamine dendrimers (GO/PAMAMs) were prepared via a “grafting to” method. The adsorption behavior of the GO/PAMAMs for Pb(II), Cd(II), Cu(II), and Mn(II) was studied, and the effects of solution pH, adsorption time, and initial metal ion concentration on adsorption capacity of the adsorbent were a…
Superhydrophobic and superamphiphobic toward superoleophobic polymeric surfaces of polymethyl methacrylate (PMMA), polyether ether ketone (PEEK), and polydimethyl siloxane (PDMS) are fabricated in a two-step process: (1) plasma texturing (i.e., ion-enhanced plasma etching with simultaneous roughening), with varying pl…
Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport properties of these crystals, their thermoelectric properties are much less known. In p…
Surface fuctionalization plays a crucial role in developing efficient nanoparticulate drug-delivery systems by improving their therapeutic efficacy and minimizing adverse effects. Here we propose a simple layer-by-layer self-assembly technique capable of constructing mesoporous silica nanoparticles (MSNs) into a pH-re…
A 3D-nanonet structured cobalt-basic-carbonate precursor has been obtained by a facile, low cost and eco-friendly route under ambient temperature and pressure. After calcination in air, the as-prepared precursor was converted to a 3D-nanonet hollow structured Co3O4 with its original frame structure almost preserved. E…
Trace chemical detection is important for a wide range of practical applications. Recently emerged two-dimensional (2D) crystals offer unique advantages as potential sensing materials with high sensitivity, owing to their very high surface-to-bulk atom ratios and semiconducting properties. Here, we report the first us…
Reaction of 2,3,6,7,10,11-hexaaminotriphenylene with Ni(2+) in aqueous NH3 solution under aerobic conditions produces Ni3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene), a new two-dimensional metal-organic framework (MOF). The new material can be isolated as a highly conductive black powder or dark blue-violet fi…
采用基于密度泛函理论的第一性原理方法研究CVD金刚石薄膜（001）表面的生长机理.计算清洁金刚石表面和氢（H）终止金刚石表面的构型.考察H原子和活性基团（C,CH,CH2和CH3）在清洁重构金刚石表面及在单层H终止金刚石表面上的吸附演变.结果表明：清洁金刚石表面发生了对称二聚体重构,H原子终止金刚石表面稳定了金刚石结构;基团在金刚石（001）表面吸附演变过程中,H原子起到激活石墨和萃取表面H原子产生活性位的作用;CH2基团比CH3基团能够更好地提高CVD金刚石薄膜的生长率,是薄膜生长过程中最有效基团;CH基团阻碍了薄膜的生长.
采用DSC差热试验方法和电镜能谱仪等检测手段,对不同温度均匀化退火后合金铸态组织和硬度进行观察和分析。结果表明:Al-Mg-Sc合金铸锭中的初生相主要为分布在晶粒内部的Al3(Sc,Zr,Ti)相与分布在晶界处的Al3Mg2相。采用较高温度470℃均匀化退火时,合金的加热应保持较低的加热速率,或者采用二级以上均匀化热处理工艺。在470℃均匀化退火时,在加热2h内硬度下降明显,保温时间延长,硬度下降变得缓慢。
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This article describes how to improve the technology of manufacturing "body pump" parts of EPAN composite material reinforced by nanoscale carbon fibers.
The paper considers the current situation on the wear-resistant coatings and their practical application as the primary method of increasing of cutting tool performance.