基于第一性原理研究Y掺杂锐钛矿TiO2的磁光性质

基于第一性原理计算,建立了未掺杂和三种Y掺杂量的锐钛矿TiO2模型。对各个模型的形成能、磁性、电子结构及吸收光谱进行了计算。结果表明：掺入锐钛矿晶格的不同Y原子之间没有团簇趋势;Y掺杂量越大,实现掺杂所需的能量越高;Y掺杂的锐钛矿体系具有铁磁性,因而晶格中的自旋能级分裂效应能降低锐钛矿的带隙宽度,但当Y掺杂量升高时,这种影响显著减弱;随着Y掺杂量增加,弱束缚的O-2p态电子浓度增加,导致价带顶的O-2p态跨越费米能级,使得带隙值减小,进而提高了改性锐钛矿TiO2对可见光的吸收系数。     

不同热处理的Cu-0.8Cr-0.05Y合金形变时效行为

对铸造Cu-0.8Cr-0．05Y合金采用了两种处理工艺：铸态＋固溶处理＋冷轧＋时效（工艺A）;铸态＋冷轧＋时效（工艺B）。通过对显微组织观察、硬度和导电率的分析,研究了经上述工艺处理后该合金的形变时效行为。结果表明,经工艺B处理的试样在时效过程中由于第二相析出、长大先于再结晶进行,因而具有更好、更稳定的综合性能,经90％冷轧变形,在480℃时效3min后,显微硬度可达150HV,导电率达90％IACS。     

Design,synthesis and biological activity against estrogen receptor-dependent breast cancer of furo[1]benzofuran derivatives

The docking study on a series of furo[1]benzofuran derivatives with ERα has been demonstrated. The synthesis and characterization of a series of furo[1]benzofuran derivatives were described. All the target compounds were conducted to in vitro for the inhibitory activities against human breast cancer strains T-47D, MCF-7 and toxicity against human liver normal cell strains HL7702 via MTT assay. Most of the target compounds possessed anti-estrogen receptor-dependent breast cancer activities with weak toxicity to healthy cell strains. The preliminary structure–activity relationships were discussed.     

Sequential Visible Light-Induced Reactions Using Different Photocatalysts: Transformation of Furans into 2-Pyridones via γ-Lactams Using a New Ring Expansion Reaction

A new photocatalytic ring expansion reaction that transforms γ-lactams into 2-pyridones is described. The reaction is radical-triggered and was inspired by a late-stage oxidation commonly observed in fungal metabolism. The reaction is particularly powerful because it can be included in a one pot process which converts readily accessible furans directly into 2-pyridones through sequential photo-induced reactions (energy transfer and electron transfer). The study also unveiled unprecedented reactivity for the mild and metal-free photocatalyst eosin, wherein it is used to cleave a C−I bond activated only by an electron donor on the neighbouring carbon.     

Basic r-symmetric tropical polynomials

We consider tropical polynomials in nr variables, divided into n blocks of r variables, and especially r-symmetric tropical polynomials, which are invariant under the action of the symmetric group $S_n$ on the blocks. We define a set of basic r-symmetric tropical polynomials and show that the basic 2-symmetric tropical polynomials give coordinates on ${\mathbb{R}}^{2n}/S_n$ more efficiently than known polynomials. Moreover, we present special cases for $r\ge 3$ where the basic polynomials separate orbits.     

Metal-Free Photoinduced Atom Transfer Radical Polymerization for Highly Sensitive Detection of Lung Cancer DNA

Convenient and sensitive detection of biomolecules is of great significance to disease diagnosis. In this work, a metal-free photoinduced atom transfer radical polymerization (photoATRP) by a reductive quenching pathway as a novel strategy is applied to achieve lung cancer DNA detection. Thiolated PNA is exploited to specifically recognize target DNA, and the initiator of photoATRP is linked to the electrode surface via phosphate-Zr⁴⁺-carboxylate. Under the excitation of blue light, the reductive quenching pathway is activated with eosin Y (EY) as photoredox catalyst and N,N,N′,N′′,N′-pentamethyldiethylenetriamine (PMDETA) as electron donor, and numerous polymeric chains are formed. Under optimal conditions, the linear range of this strategy is from 0.1 pm to 10 nm (R²=0.989) with a limit of detection (LOD) of 1.4 fm (14 zmol in 10 μL). The variety of possible light sources for photoATRP and simple operation endow this biosensor with great potential for practical applications.     

Evolution of the first eigenvalue of the clamped plate on manifold along the Ricci flow

ABSTRACT

In this article, we study the evolution, monotonicity for the first eigenvalue of the clamped plate on closed Riemannian manifold along the Ricci flow. We prove that the first nonzero eigenvalue is nondecreasing under the Ricci flow under certain geometric conditions and find some applications in 2-dimensional manifolds.     

A local–global principle for surjective polynomial maps

Let R be an affine domain of characteristic zero with finite quotients. We prove that a polynomial map over R is surjective if and only if it is surjective over $\stackrel{?}{R_{\mathfrak{m}}}$, the completion of R with respect to $\mathfrak{m}$, for every maximal ideal $\mathfrak{m}?R$. In fact, the completions $\stackrel{?}{R_{\mathfrak{m}}}$ may be replaced by arbitrary subrings containing R. We use this result to yield a characterization of surjective polynomial maps, and remark that there does not exist a similar principle for injective polynomial maps.     

First-principle studies of the magnetism and optical properties of (Sc,Y)-codoped anatase TiO2 (101) surface

We calculated the electronic structure, magnetism and optical properties of the Sc-doped, Y-doped, and (Sc, Y)-codoped anatase TiO₂ (101) surface using a projector augmented wave (PAW) method with GGA + U approximation. Sixteen doping systems were considered in the present work. The lattice distortion results in the generation of an internal local electric field. In addition, the difference between positive and negative spin charge densities leads to the generation of magnetism. With the exception of the [email protected] system, the width of band gap of the other doping systems increases to varying degrees, leading to a blueshift of the absorption edge. The photocatalytic activity of all the doping systems was improved to different degrees. The absorption intensity and absorption range of the [email protected]&[email protected] system in the visible-light region is the highest amongst all doping systems. This mainly attributed to the formation of hole states and the presence of impurity bands.