Single crystal synthesis and magnetism of the BaLn2O4 family (Ln = lanthanide)

The series of compounds in the BaLn₂O₄ family (Ln = La–Lu, Y) has been synthesized for the first time in single crystalline form, using a molten metal flux. The series crystallizes in the CaV₂O₄ structure type with primitive orthorhombic symmetry (space group Pnma, #62), and a complete structural study of atomic positions, bonds, angles, and distortions across the lanthanide series is presented. With the exception of the Y, La, Eu, and Lu members, magnetic susceptibility measurements were performed between 2 K and 300 K. BaCe₂O₄ and BaYb₂O₄ display large crystal fields effects and suppression of magnetic ordering. All compounds show signs of magnetic frustration due to the trigonal arrangements of the trivalent lanthanide cations in the structure.     

An integrative in silico approach to the structure of Omp33-36 in Acinetobacter baumannii

Omp33-36 in A. baumannii, a bacterium causing serious nosocomial infections, is a virulence factor associated with the pathogen metabolic fitness as well as its adherence and invasion to human epithelial cells. This protein is also involved in interaction of the bacteria with host cells by binding to fibronectin. Moreover, Omp33-36 renders cytotoxicity to A. baumannii in addition to inducing apoptosis and modulation of autophagy. In the present study, an integrated strategy is launched to pierce into the 3D structure of Omp33-36 protein. The signal peptide within the sequence was determined, then, topology as well as secondary and tertiary structures of the protein were predicted. The mature protein assigned as a 14-stranded barrel in which residues 1–19 is removed as signal peptide. The obtained 3D models were evaluated in terms of quality; and then, served as queries to find similar protein structures. The hits were analyzed regarding topology among which 14-stranded were considered. The most qualified model was refined and then its sequence aligned to its counterpart similar structure protein (CymA from Klebsiella oxytoca). The determined structure of Omp33-36 could justify its porin function and carbapenem-resistance associated with the loss of this protein.     

Facet-dependent antibacterial activity of Au nanocrystals

Engineered nanomaterials have attracted significantly attention as one of the most promising antimicrobial agents for against multidrug resistant infections. The toxicological responses of nanomaterials are closely related to their physicochemical properties, and establishment of a structure-activity relationship for nanomaterials at the nano-bio interface is of great significance for deep understanding antibacterial toxicity mechanisms of nanomaterials and designing safer antibacterial nanomaterials. In this study, the antibacterial behaviors of well-defined crystallographic facets of a series of Au nanocrystals, including {100}-facet cubes, {110}-facet rhombic dodecahedra, {111}-facet octahedra, {221}-facet trisoctahedra and {720}-facet concave cubes, was investigated, using the model bacteria Staphylococcus aureus. We find that Au nanocrystals display substantial facet-dependent antibacterial activities. The low-index facets of cubes, octahedra, and rhombic dodecahedra show considerable antibacterial activity, whereas the high-index facets of trisoctahedra and concave cubes remained inert under biological conditions. This result is in stark contrast to the previous paradigm that the high-index facets were considered to have higher bioactivity as compared with low-index facets. The antibacterial mechanism studies have shown that the facet-dependent antibacterial behaviors of Au nanocrystals are mainly caused by differential bacterial membrane damage as well as inhibition of cellular enzymatic activity and energy metabolism. The faceted Au nanocrystals are unique in that they do not induce generation of reactive oxygen species, as validated for most antibiotics and antimicrobial nanostructures. Our findings may provide a deeper understanding of facet-dependent toxicological responses and suggest the complexities of the nanomaterial-cell interactions, shedding some light on the development of high performance Au nanomaterials-based antibacterial therapeutics.     

The structural,electronic and magnetic properties of Ag4M and Ag4MCO (M = Sc–Zn) clusters

The structures, spectra and electronic and magnetic properties of Ag₄M and Ag₄MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag₄M and Ag₄MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag₄Zn and M atom of other Ag₄M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag₄M and Ag₄MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag₄M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag₄Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag₄M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μ_B. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag₄Cu cluster is a physical adsorption.     

Ce掺杂CrSi2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，对未掺杂及Ce掺杂CrSi2的电子结构和光学性质进行理论计算。计算结果表明，未掺杂CrSi2是间接带隙半导体，其禁带宽度为0.392 eV，掺杂Ce元素，仍然是间接半导体，带隙宽度下降为0.031eV。未掺杂CrSi2在费米能级附近主要由Cr-5d、Si-3p态贡献。Ce掺杂后在费米能级附近主要由Cr-5d轨道，Ce-4f轨道，C-2p，Si-3p轨道贡献，掺杂后电导率提高。未掺杂CrSi2有两个介电峰，掺杂后，只有一个介电峰。未掺杂CrSi2，在能量为6.008处吸收系数达到最大值，掺杂后在能量为5.009eV处，吸收系数达到最大值。     

Analytic Atomic Screening Parameters for Slater Type Orbitals

Screening parameters to be used in Slater Type Orbitals were obtained in analytic form. The values compared well with the numerical results given by Clementi and Roetti (after a laborious process of optimization) and with the phenomenological values of Jung and Gould. The analytic formulation is based on the splitting of the two-body operator 1/r_st as the sum of effective one-body operators.     

Lithium germanates: Synthesis,crystal-chemical analysis and their structural invariants

Abstract

The crystal-chemical classification of Li-germanates was performed. Depending on the types of Ge-polyhedra and their interconnections, the Li-gennanates ace divided into 3 groups: the framework MT-structures; the MT condensed structures and T-structures. The structure invariant M₂T₄ is established in the framework germanates and in Li₄Ge₃ ^VI Ge₃ ^VIO₁₂ germanate with M, T condensed structure. The crystals synthesized is in hydrothermal GeO₂—LiOH—H₂O system are analyzed on the basis of crystal-chemical classification suggested. The representatives of all groups mentioned above are formed in aqua solutions at high temperatures and pressures. The most stable germanate is characterized b the direct condensation of the dimmers M₂T₄. Germanates with a prevalence of Ge in the structure (M₃T₂ and MT₃) exist in a very small region at low kmperatures and low LiOH concentration, then they are replaced by the framework germanate MT₂.     

A new graphical coding of DNA sequence and its similarity calculation

The DNA primary sequence is translated into “structure graph” based on classification of its four bases. Then the invariants, such as topological indices, are extracted from those graphic representations of DNA primary sequences, and used to calculate the similarities among the eleven species. From these similarities/dissimilarities the homologies can be revealed that they are in agreement with evolutionary relation satisfactorily.     

高分子物理课程知识体系的构建革新

高分子物理是高分子材料相关专业的专业基础课,内容丰富,章节间关系复杂,课程主线往往不容易把握。本文从运动对高聚物性质(性能)的决定性作用角度,提出了构建高分子物理课程知识体系的观点:在高分子结构部分,充实原子、键等部分作用的论述,完善高分子结构划分的层次;明确高分子不同结构层次都具有运动与变化能力的认知,重点突出不同高分子结构运动、变化的特征和规律;根据根据每一个结构层次运动特征,综合理解结构、结构的变化对高分子性能的影响。