Co-occurrence of Dominant Direct and Indirect Transitions in Low Temperature Sputtered Indium Tin Oxide Thin Films on Polymers

Indium tin oxide （ITO） layers are prepared on polymethylmethacrylate and polyethylene terephthalate by rf- magnetron sputtering at room temperature. Their 3D-AFM images and visible transmittance spectra are contrastively characterized and studied. An interesting morphological effect of the polymer substrates on their top ITO layers is observed. Dominant direct and indirect transition types deduced from optical spectra are surprisingly found in ITO films on different polymers. Furthermore, qualitative band structures are figured, and some theoretical discussions about the correlation of optical band structure, interface/surface morphology and carrier density are also presented.     

Quantum Mechanical Study on Tunnelling and Ballistic Transport of Nanometer Si MOSFETs

Using self-consistent calculations of million-atom SchrSdinger-Poisson equations, we investigate the I-V characteristics of tunnelling and ballistic transport of nanometer metal oxide semiconductor field effect transistors （MOSFET） based on a full 3-D quantum mechanical simulation under nonequilibtium condition. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. We find that the ballistic transport dominates the I-V characteristics, whereas the effects of tunnelling cannot be neglected with the maximal value up to 0.8mA/μm when the channel length of MOSFET scales down to 25 nm. The effects of tunnelling transport lower the threshold voltage Vt. The ballistic current based on fully 3-D quantum mechanical simulation is relatively large and has small on-off ratio compared with results derived from the calculation methods of Luo et al.     

用CCSD(T)方法计算基态SH和SD的光谱常数(英文)

利用CCSD(T)方法和系列相关一致基cc-pVXZ及aug-cc-pVXZ(X=D,T,Q,5)对SH和SD分子的基态平衡几何,谐振频率和离解能进行了优化计算.利用优选出的CCSD(T)/aug-cc-pV5Z方法对SH和SD的基态进行单点能计算,并将计算结果拟合成了Murrell-Sorbie函数.利用得到的解析势能函数,计算了SH和SD的其余3个光谱常数(ω_ex_e,α_e和B_c),结果表明:除SD的ω_ex_e值外,其余结果均与实验值符合得相当好,但计算得出的ω_ex_e值与推导出的值25.134 cm~(-1)符合得很好.     

Mg-Al-Ca合金中三元Laves相的稳定性和电子结构

采用基于密度泛函理论的第一性原理方法,应用VASP (Vienna Ab-initio Simulation Package) 计算软件,研究了Mg-Al-Ca合金中三元Laves相,即Ca(Mg1-x,Alx)2和Al2(Ca1-x,Mgx) (x=0, 0.25, 0.50, 0.75, 1)在不同形态结构(C14, C15和C36)下的相稳定性及电子结构。计算所得的晶格常数和实验值吻合很好,形成能和相关能的计算用来研究三元Laves相的合金化能力和稳定性,结果表明：C14-Ca(Mg0.25,Al0.75)2具有很好的合金化能力,而C15- CaAl2具有很好的结构稳定性。态密度和电荷密度的计算用来研究Mg-Al-Ca合金中三元Laves相稳定性的内在微观机制。     

缺陷对Pt在石墨烯上吸附影响的研究

本文利用第一原理方法计算了空位缺陷和硼(B)掺杂时对Pt在graphene上吸附的影响.结果表明:Pt在graphene上吸附的稳定住置是Pt吸附在桥住;悬挂键的存在极大的增强了Pt在graphene空位处的吸附;B替住掺杂有利于Pt原子在杂质附近的吸附.     

ICP-OES法测定穿心莲药材中6种重金属元素溶出特性的研究

以电感耦合等离子体发射光谱法(ICP-OES)同时测定了中药穿心莲中的As,Ba,Cd,Cr,Cu,Pb等6种重金属元素,方法相对标准偏差2.1%~4.6%,回收率92.0%~103.2%,灵敏度高、简单、准确可靠。考察了采用热回流提取、浸泡提取、超声辅助提取等不同提取方法和提取溶剂时,上述6种元素的溶出情况。结果表明,实验所用穿心莲药材中Ba的含量最高,其次为Cu和Cr,而As,Pb,Cd在药材中含量相对较低。随着提取溶剂中乙醇含量升高,Ba的溶出减少,而Cu、Cr的溶出增加,Cd在酸性溶液中溶出最多;提取方法则以冷浸法溶出重金属元素最少,使用纯水和碱水的热回流提取重金属元素溶出相对较多。以上差异可能与这些元素在药材中的存在形态有关。     

无菌与带菌盐藻矿质元素含量的比较分析

采用火焰原子吸收光度法分别测定了对数初、中、末期无菌与带菌盐藻细胞及上清液中Mg,Fe,K,Ca,Na,Mn,Zn,Cu,Ni,Cd和Cr的含量。结果表明:(1)该盐藻Mg,Fe,K,Ca和Na的含量在1～10mg.g-1之间,Zn,Cu,Mn和Ni的含量基本在0.1～1 mg.g-1之间,有害金属Cd和Cr的含量极微。(2)无菌与带菌盐藻不同时期矿质元素的变化趋势大致相同,Mg,Fe,K,Ca,Na,Mn和Cu的含量随着培养时间的延长有所下降,Ca下降的最明显;Mg,Fe,K,Ca和Na的含量在上清液中保持稳定,无明显差异,而Cu和Mn含量在对数中后期的上清液中明显增加。(3)无菌与带菌盐藻Mg,K,Cu和Ni的含量差异不大;带菌盐藻的Fe,Ca,Na和Zn的含量在对数中期均显著下降,且低于无菌盐藻;而到对数末期又明显高于无菌盐藻。本实验结果为进一步利用盐藻资源以及深入研究藻菌相互作用机理提供了参考。     

基于高光谱反射率的冬小麦生长后期氮素丰度监测研究

生物量、氮素含量和LAI(leaf area index)是生态系统中表征作物长势最重要的参数,叶干重、叶片氮素含量和LAI实时动态监测对小麦氮素营养诊断和管理调控具有重要意义。选用了五个小麦品种和四个氮素水平的比较实验,研究不同处理冬小麦抽穗到黄熟期氮素丰度(NR)与光谱反射率差值(ΔR)的关系,建立冬小麦后期氮素丰度监测模型。结果表明,不同品种的冬小麦冠层叶片氮素丰度随生育进程推进而增加,不同氮素处理氮素丰度大小为N0N3N1N2,光谱参量TCARI和VD672与氮素丰度的相关性最好,相关系数(r)分别为0.870和0.855,其建立氮素丰度估测模型的决定系数分别为0.757和0.731,预测准确率达84.56%和80.13%。光谱参数TCARI和VD672可以有效地评价小麦后期冠层叶片氮素状况,可以对氮素丰度进行准确可靠的监测。     

近红外、中红外和拉曼光谱法测定商品农药制剂中溴氰菊酯的含量

利用近红外、中红外和拉曼光谱法定量分析了商品农药制剂中有效成分溴氰菊酯的含量,采用偏最小二乘法(partial least squares,PLS)建立溴氰菊酯的定量模型并进行了优化,用独立检验集对模型适应性进行评价。近红外和中红外法溴氰菊酯定量模型的相关系数和定标标准差分别是0.9999,0.022和0.9996,0.056,两种方法的定量效果接近;拉曼法溴氰菊酯定量模型的相关系数是0.9967,定标标准差是0.172,预测精度不如近红外和中红外高。MIR-ATR,NIR和Raman方法均能满足现场检测农药质量的需要,对生产企业的连续在线检测、监督部门进行农药质量控制和农产品安全具有重要意义。     

Microstructure and corrosion properties of thick WC composite coating formed by plasma cladding

The thick Ni-coated WC coatings, in a matrix of Nickel-based alloys, were prepared on AISI 1045 steel using plasma cladding equipment. A pre-placed layer of uniform mixture, with different weight fractions of Ni-coated WC powder and Nickel-based alloy powder, on the steel substrate was melted at the high temperature of the plasma jet. The coating composition, microstructure and microhardness were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive spectrometer (EDS) and microhardness testing. The experimental results show that the metallurgical bond was formed between the coating and substrate. The XRD results show that the coatings contain γ-Ni, carbides (such as M₂₃C₆ and M₇C₃) and boride (such as Fe₂B, Fe₃B phases). SEM shows that all the coatings are crack-free with lower porosity (<1%). It is found that the microhardness and the electrochemical behavior of the coatings are depended on the content of Ni-coated WC powder. The corrosion mechanism for the coatings may be due to the microgalvance corrosion between the phases in the cladding coatings.