Mn掺杂对半金属铁磁体Fe_2Si电磁特性的影响

此文用基于密度泛函理论第一性原理的贋势平面波方法,计算了Fe_2Si及Mn掺杂Fe_2Si体系的能带结构、电子态密度和磁学特性,分析了不同位置Mn掺杂对Fe_2Si电磁特性的影响,获得了纯的和不同位置Mn掺杂的Fe_2Si体系是铁磁体,自旋向上的能带结构穿过费米面表现金属特性,纯Fe_2Si的半金属隙为0.164e V;Mn掺杂在Fe1位时,自旋向下部分转变为A-M间的间接带隙半导体,体系呈现半金属特性,此时磁矩为2.00μB,是真正的半金属性铁磁体;掺杂在Fe2位时,自旋向下部分的带隙值接近于0,体系呈现金属特性;掺杂在Fe3位时,自旋向下部分转变为L-L间的直接带隙半导体,体系呈现半金属特性等有益结果 .自旋电荷密度分布图表明Mn原子的3d电子比较局域,和周围原子成键时3d电子更倾向于形成共价键.体系的半金属性和磁性主要来源于Fe-3d电子与Mn-3d电子之间的d-d交换,Si-3p电子与Fe、Mn-3d电子之间的p-d杂化.这些结果为半金属铁磁体Fe_2Si的电磁调控提供了有效的理论指导.     

Protein‐Affinitive Polydopamine Nanoparticles as an Efficient Surface Modification Strategy for Versatile Porous Scaffolds Enhancing Tissue Regeneration

Porous scaffolds for tissue regeneration are often functionalized with extracellular matrix proteins to enhance surface/cell interactions and tissue regeneration. However, continuous coatings produced by commonly used surface modification strategies may preclude cells from contacting and sensing the chemical and physical cues of the scaffold. Here, it is shown that polydopamine nanoparticles (PDA‐NPs) tightly adhere on various scaffolds to form nanostructures, and the coverage can be finely tuned. Furthermore, the PDA‐NPs have good affinity to a variety of proteins and peptides. Thus, the PDA‐NPs act as an anchor to immobilize signal biomolecules on scaffolds, and consequently promote cell activity and tissue regeneration. β‐Tricalcium phosphate (TCP) scaffolds decorated with PDA‐NPs demonstrate excellent osteoinductivity and bone‐regeneration performance due to the protein affinity of PDA‐NPs and the intrinsic bioactive characteristics of TCP scaffolds. In summary, PDA‐NPs with excellent affinity for protein adhesion represent a versatile platform to modify porous scaffolds while not compromising the biological functions of the scaffolds, and might have potential applications in tissue regeneration.     

Efficient one-pot synthesis of Ag nanoparticles loaded on N-doped multiphase TiO2 hollow nanorod arrays with enhanced photocatalytic activity

The simultaneous Ag loaded and N-doped TiO₂ hollow nanorod arrays with various contents of silver (Ag/N-THNAs) were successfully synthesized on glass substrates by one-pot liquid phase deposition (LPD) method using ZnO nanorod arrays as template. The catalysts were characterized by Raman spectrum, field-emission scanning electron microscopy (FESEM), high-resolution transmission electron microscope (HRTEM), ultraviolet-vis (UV-vis) absorption spectrum and X-ray photoelectron spectroscopy (XPS). The results suggest that AgNO₃ additive in the precursor solutions not only can promote the anatase-to-rutile phase transition, but also influence the amount of N doping in the samples. The photocatalytic activity of all the samples was evaluated by photodegradation of methylene blue (MB) in aqueous solution. The sample exhibited the highest photocatalytic activity under UV light illumination when the AgNO₃ concentration in the precursor solution was 0.03 M, due to Ag nanoparticles acting as electron sinks; When the AgNO₃ concentration was 0.07 M, the sample performed best under visible light illumination, attributed to the synergetic effects of Ag loading, N doping, and the multiphase structure (anatase/rutile).     

氮化铝双端固支音叉谐振器的结构设计

基于氮化铝双端固支音叉（AlN DETF）的谐振式传感器具有尺寸小、稳定性和可靠性好、时间响应快等特点。为了提高灵敏度和分辨率,需要分析AlN DETF谐振器的振梁结构参数对灵敏度和信号功率的影响。在有限元仿真软件中建立AlN谐振器的多物理场模型,进行预应力特征频率分析,仿真验证单个振梁结构参数对灵敏度的影响。在振梁厚度保持恒定的情况下,对仿真结果的数据进行后处理,得到信号功率与振梁长度、宽度的关系。结果表明,相对灵敏度、信号功率随振梁长度、宽度的变化趋势相反。因此,需要根据工艺水平和结构强度等因素,综合考虑AlN谐振器的信号功率和相对灵敏度,对两者进行权衡。仿真分析了优化后AlN DETF谐振器的性能,10 N范围内的灵敏度为56 Hz/N,信号功率为6.810-4 nW,Q值为958。     

高灵敏度区域中子监测仪探测效率曲线模拟

中子监测仪对不同能量中子的探测效率是其重要的性能指标,直接影响其测量值的可信度与使用效果。针对中国科学院高能物理研究所生产的高灵敏度区域中子监测仪（HANM型）,利用蒙特卡罗软件模拟其探测效率曲线,模拟结果表明该仪器探测效率随能量增加,先上升后下降,其探测效率最高值在1 MeV附近。通过改变模拟条件中的射线入射方向,对比探测效率曲线趋势变化,验证该型仪器的探测效率曲线趋势的可靠性。在此基础上,分别利用D-D,D-T加速器产生2.5 MeV和14 MeV单能中子,对探测效率曲线进行校准与验证,最终获得此型仪器的探测效率曲线。     

水合金属团簇M~+(H_2O)_n(M=Cu,Ag,Au;n=1-4)的结构和稳定性研究

利用密度泛函理论B3LYP方法优化了M~+(H_2O)_n(M=Cu,Ag,Au;n=1-4)团簇的几何结构,并对它们的稳定性和电子性质进行了系统研究.计算结果表明,Cu~+(H_2O)_n和Ag~+(H_2O)_n团簇的水合骨架结构由三个氧原子与金属离子相连接而成,而Au~+(H_2O)_n团簇则由两个氧原子与金属离子形成的线性结构而得到.通过计算的结合能和HOMO-LUMO能隙也发现:三种水合金属离子体系的稳定性大小为:Eb(Cu)=Eb(Au)Eb(Ag),但是Ag~+(H_2O)_n团簇具有较高的动力学稳定性.这些研究对于今后过渡金属离子水溶液性质的研究和应用提供了重要的理论参考.     

Influence of the electric characteristics of II–VI semiconductor material on the electroluminescence of lanthanide complex

The organic-inorganic combined structural device (ITO/PVK:Eu/ZnS/Al) is fabricated based on layered optimization scheme. II–VI semiconductor material ZnS is acted as an electron function (transporting and acceleration) layer. The hot electrons which have been accelerated in the ZnS layer directly impact excitation europium ions through resonant energy transfer and then recombine with injected holes to form excitons in PVK or EuTTA₂(N-HPA)Phen. Europium (Eu) ions may also be excited by intramolecular energy transfer from ligands. There are two kinds of excitation mechanisms: impacted excitation and injected recombination for the combined structural device. The electroluminescence (EL) intensity of the combined structural device is strongly improved and reaches up to 381 cd/m² at 20 V compared with the pure organic structural device. It may be an effective method to improve the EL intensity of the lanthanide complex by using electric characteristics of inorganic semiconductor materials.     

蓝宝石晶体的光谱精细结构、零场分裂参量及晶体结构

运用不可约张量算法和群理论构造了C3v对称晶场中3d5组念离子的252阶可完全对角化的微扰哈密顿矩阵.用此矩阵计算了Al2O3:Fe3 晶体的光谱精细结构、零场分裂参量(D,a-F)、品体结构,其理论计算值与实验值相符合,并研究了自旋四重态、自旋二重态分别对基态能级的影响,证明了自旋四重态对基态能级的贡献是主要的,自旋二重态对基态能级的贡献虽很小,但却是不可忽略的.进一步研究了SO梢合作用、SS耦合作用对Al2O3:Fe3-品体的光谱精细结构和零场分裂参量的影响,结果发现SO耦合作用是最主要的,SS耦合作用也是不可忽略的.     

面向客户群的服务方案配置规则挖掘方法

产品/服务配置规则获取的主要方式是用数据挖掘技术从设计实例数据库中提取.客户化服务方案配置规则为服务功能需求和方案特征间的关联规则.考虑到常用关联规则挖掘算法Apriori具有运算复杂的缺点,提出基于PIETM(Principle of Inclusion—Exclusion and Transaction Mapping)算法的配置规则挖掘方法,考虑置信度和有趣度指标,提取强关联规则.针对配置实例数据库数据量较大时,配置规则挖掘的效率会降低且会产生大量冗余规则的问题,采用二元语义模型表达定性的服务功能需求,将同类客户群的功能需求进行合并,替换多样化的功能需求,减少规则的冗余.最后以一工程机械制造企业服务方案配置规则挖掘为例,验证了所提方法的有效性.     

Effects of carbon contents on morphology and electrical properties of Li2MnSiO4/C prepared by a vacuum solid-state method

To improve the electrochemical performance of Li₂MnSiO₄ with low electric conductivity, the Li₂MnSiO₄/C composite are synthesized by a vacuum solid-state reaction of a mixture of SiO₂, LiCH₃COO, Mn(CH₃COO)₂ and designed mass of C₆H₁₂O₆ · H₂O as carbon sources. The crystalline structure and morphology of products are analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM) and laser scattering technology (LS) respectively. The tested results show that carbon doping decrease the crystallite sizes of products, but keep the aggregation of the particles and made the impurity increased instead. The results of constant current charge-discharge prove that the mixed carbon improve Li⁺ transmission performance and decrease inner polatization resistance of Li₂MnSiO₄ materials, but can not prevent the collapse of Li₂MnSiO₄ crystal structure. While the galvanostatic intermittent titration technique (GITT) results demonstrate that the primary reason for the improved electrochemical performance can be attributed to increased Li-ion diffusion coefficient $(D_{Li^ + } )$ as a result from carbon doping.