Study on the doping stability and electronic structure of wurtzite Zn1−xCdxO alloys by first-principle calculations

An ab initio calculation based on density functional theory is applied to study the doping stability and electronic structure of wurtzite Zn_1−xCd_xO alloys. It is found that the different alloy configurations of Zn_1−xCd_xO with a given Cd content are possible thermodynamically, but having different band gaps. With increasing Cd content, the formation enthalpy of Zn_1−xCd_xO alloy increases sharply. The Cd-content dependence of the band-gap values can be fitted with a second-order polynomial. The reduction of band gap can be attributed to the contributions of the hybridization of Zn-4s and Cd-5s, the enhancement of p-d repulsion, and the tensile strain due to Cd-doping.     

Study on the radial jet velocity distribution of two closely spaced opposed jets

The experimental and theoretical researches on the radial jet of two opposed jets have been carried out in this paper. The radial velocities of opposed jets with various exit velocities, nozzle diameters and nozzle separations were measured experimentally by a hot-wire anemometer (HWA). The results show that, the normalized radial velocities are self-similar across various radial sections at r ? 1.5D and the radial velocity profiles can be described by a Gaussian distribution function. The half-width increases linearly with increasing radial distance at r ? 1.5D, and spreading rates of radial jet are about 0.121. The normalized radial velocity at impingement plane increases firstly, and then decreases with the increasing normalized radial distance. The normalized radial velocity is independent on nozzle diameter, nozzle separation and exit velocity. The maximum radial velocity at impingement plane is proportional to the exit velocity, and it is inversely proportional to the 0.551th power of the normalized nozzle separation. The position of the maximum radial velocity increases with the nozzle separation at L/D < 1, and keeps invariant at L/D ? 1.     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据;而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加,决定带隙宽度的CBM的位置下降,同时VBM的位置上升,从而导致了带隙的变窄,出现了红移现象. 此外,Cd掺杂会使晶胞发生膨胀,这种张应变也是导致Cd 关键词： 密度泛函理论 电子结构 Cd掺杂ZnO     

Be掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对Be掺杂导致ZnO禁带宽度增加的机理进行了研究.通过对掺杂前后电子能带结构、总态密度以及分态密度的计算和比较,发现导带底(CBM)是由Be 2s电子与Zn 4s电子共同控制;而Be_xZn_1-xO价带顶 (VBM)始终由O 2p电子占据.随着掺杂量的增加,决定带隙宽度的CBM的位置上升,同时VBM的位置下降,从而导致了带隙的变宽,出现了蓝移现象.此外,Be掺杂会使晶胞发生压缩,这种压应变也是导致Be 关键词： 密度泛函理论 电子结构 Be掺杂ZnO     

Microcantilever biosensors based on conformational change of proteins

Microcantilevers (MCLs) hold a position as a cost-effective and highly sensitive sensor platform for medical diagnostics, environmental analysis and fast throughput analysis. MCLs are unique in that adsorption of analytes on the microcantilever (MCL) surface changes the surface characteristics of the MCL and results in bending of the MCL. Surface stress due to conformation change of proteins and other polymers has been a recent focus of MCL research. Since conformational changes in proteins can be produced through binding of anylates at specific receptor sites, MCLs that respond to conformational change induced surface stress are promising as transducers of chemical information and are ideal for developing microcantilever-based biosensors. The MCL can also potentially be used to investigate conformational change of proteins induced by non-binding events such as post-translational modification and changes in temperature or pH. This review will provide an overview of MCL biosensors based on conformational change of proteins bound to the MCL surface. The models include conformational change of proteins, proteins on membranes, enzymes, DNA and other polymers.     

化学比喻教学的低效问题与突破

阐述了比喻教学在化学教学中存在的问题及原因,概括了比喻的化学认识价值。基于上述认识提出了提高化学比喻教学有效性的建议：把比喻教学和培养原型思维、理解化学概念、提升科学推理能力、形成化学文化结合起来。     

Effects of acidity on the size of polyaniline-poly(sodium 4-styrenesulfonate) composite particles and the stability of corresponding colloids in water

The practical application of polyaniline-poly(sodium 4-styrenesulfonate) (PANI-PSS) composite particles has been held back by the low stability of their dispersed state in water. In this work, we present a general oxidation approach to prepare PANI-PSS composite nanoparticles that can form highly stable colloids in water or buffer over a wide range of pH from 1 to 11. We demonstrate that the size of the PANI-PSS composite particles can be controlled by the acidity of precursor solutions. It is hypothesized that the number of negatively charged sites on PSS, which can be affected by the acidity of the precursor solutions, plays an important role in determining the size of the PANI-PSS composite particles and the stability of corresponding colloids in water.     

Mechanical and electronic approaches to improve the sensitivity of microcantilever sensors

Advances in the field of micro electro mechanical systems and their uses now offer unique opportunities in the design of ultrasensitive analytical tools. The analytical community continues to search for cost-effective, reliable, and even portable analytical techniques that can give reliable and fast response results for a variety of chemicals and biomolecules. Microcantilevers （MCLs） have emerged as a unique platform for label-free chem-sensor or bioassay. Several electronic designs, including piezoresistive, piezoelectric, and capacitive approaches, have been applied to measure the bending or frequency change of the MCLs upon exposure to chemicals. This review summarizes mechanical, fabrication, and electronics approaches to increase the sensitivity of MCL sensors.     

Collectivity of plasmon excitations in small sodium clusters with planar structure

The collectivity of the electronic motion in small sodium clusters with planar structure is studied by the time-dependent density functional theory (TDDFT). The formation and development of collective resonances in the absorption spectra were obtained as the function of the size and shape of the plane. We find the symmetry plays an important role in the collective excitation. Resonance peaks increase with the reduction of the symmetries and, on the contrary, resonance peaks decrease with the increase of the symmetries. In the planar cluster, there are two main excitation modes: the higher-energy mode and the competitive mode, which is due to the coupling and competition of the quasi-lower-energy effect and the quasi-higher-energy effect. With the increase of the interatomic distance, peaks of the absorption spectra are all red-shifted and the evolutionary trend is also discussed.