Theoretical Study on Hydrogen Interaction between 5-Fluorouracil and Glycine

The geometries,electronic structure,IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level.Single point energy calculations were executed at the B3LYP/6-311++G** and B3LYP/aug-cc-pvdz levels,and natural bond orbital (NBO) analysis was carried out at the B3LYP/6-31+G* level.Finally,the hydrogen bonds were discussed via AIM electronic density topology analysis.     

地铁隧道电子雷管爆破降振技术及爆破参数优化研究

文章以北京地铁隧道16号线施工为工程背景,采用电子雷管爆破技术,研究了不同炮孔布置方式及隧道上方土体较厚时爆破振动波的传播规律。研究结果表明：采用三排掏槽孔爆破可以有效的降低爆破振动,并提高单次进尺;隧道埋深较大时,爆破主频较低,信号内小于20Hz的低频能量比例较大。采用电子雷管微差爆破很难提高爆破远区的振动主频,因此必须减小爆破药量和单次进尺以控制振动强度;距隧道掌子面25—30m范围内有建筑物时,必须采用小爆破进尺,单孔装药量最大不超过1.2kg;当建筑物在30m以外时,可以适当增加爆破进尺,以保证隧道的高效和安全施工。研究成果可为类似工程提供有益的参考。     

Atomic and Electronic Structures of Traps in Silicon Oxide and Silicon Oxynitride

Silicon oxide (SiO₂) and silicon oxynitride (SiO_xN_y) are two key dielectrics used in silicon devices. The excellent interface properties of these dielectrics with silicon have enabled the tremendous advancement of metal-oxide-semiconductor (MOS) technology. However, these dielectrics are still found to have pronounced amount of localized states which act as electron or hole traps and lead to the performance and reliability degradations of the MOS integrated circuits. A better understanding of the nature of these states will help to understand the constraints and lifetime performance of the MOS devices. Recently, due to the available of ab initio quantum-mechanical calculations and some synchrotron radiation experiments, substantial progress has been achieved in understanding the atomic and electronic nature of the defects in these dielectrics. In this review, the properties, formation and removal mechanisms of various defects in silicon oxide and silicon oxynitride films will be critically discussed. Some remarks on the thermal ionization energies in connection with the optical ionization energies of electron and hole traps, as well as some of the unsolved issues in these materials will be highlighted.     

Density-functional study of CO adsorbed on RhN （N = 2-19） clusters

We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on Rh_N (N = 2-19) clusters, using the density-functional theory in the spin-polarized generalized gradient approximation. It is found that the structural growth model of the Rh_N clusters transforms from double layers (N = 12-16) to three layers (N = 17-19). Three different adsorption types are the atop site adsorption for N = 6, 8, 9, 11, 12, the bridge site adsorption for N = 2-5, 7, 10, 13-15, 17 and the face adsorption for N = 16, 18, 19. The adsorption abilities of Rh_N clusters are related to C-O bond length, vibrational frequency, adsorption energy and the charge transfer between CO and Rh clusters as well as the electronic density of state. With the increase of Rh cluster size, the adsorption energy of CO adsorbed on Rh_N clusters tends to be 2.2 eV-2.3 eV, which is 0.2 eV-0.3 eV larger than the theoretical value (about 2.0 eV) of CO molecule adsorption on clean Rh (111) surface.     

空间相机电控机箱的热设计及仿真分析

为了保证空间相机电控机箱在轨运行期间的工作温度满足使用要求,根据电控机箱的结构特点和导热路径,对电控机箱内部大功耗电子元器件进行了详细热控设计,解决了某些电子元器件发热量大、导热路径较长的问题。以某个典型元器件为例,进行了散热效果估算。最后应用有限元分析软件IDEAS-TMG建立了详细的电控机箱热分析有限元模型,根据电控机箱所处温度边界条件进行了稳态仿真分析,给出了电控机箱整体的热响应性能、印制线路板（PCB）及板上大功耗电子元器件的稳态温度分布云图,结果显示,PCB的温度为40.6～51.1℃,板上大功耗电子元器件的结温为46.3～62.5℃,均满足热控设计的指标要求。热分析结果表明电控机箱热设计合理可行,能够满足使用要求。     

Electronics with and on paper

Today there is a strong interest in the scientific and industrial community concerning the use of biopolymers for electronic applications, driven mainly by low‐cost and disposable applications. Adding to this interest, we must recognise the importance of the dream of wireless auto‐sustained and low‐energy‐consumption electronics. This dream can be fulfilled by cellulose paper, the lightest and the cheapest known substrate material, as well as the Earth's major biopolymer and of tremendous global economic importance. Most of the paper used up to now is optimised in terms of the required mechanical and physical properties to be used as the support of inks of different origins. In the future, specific electronic heterogeneous paper sheets should be fabricated aiming to get paper fibers with required bulk and surface functionalities, proper water/vapour barrier, size and diameter/thickness of the fibrils and full paper thickness. This will be the function of components/devices to be incorporated/integrated such as thin‐film transistors, complementary metal oxide semiconductor devices, passive electronic components (resistances, inductors and capacitors), memory transistors, electrochromics and thin‐film paper batteries. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The comparative study in transport properties of furan, thiophene and selenophene dithiols in nano electronic

The electron transport properties of furan, thiophene and selenophene dithiols based molecular wires through two electrodic systems using non-equilibrium Green’s functions technique (NEGF) are investigated. The electron transport of the above systems is systematically studied by analysis of transmission function, density of states, current–voltage characteristics, and conductance of the systems. The maximum current is occurred at the vicinity of 2.0 V and the values are 90.37, 98.82 and 100.31 μA for furan, thiophene and selenophene dithiols, respectively. These results can be attributed to the molecular projected self consistent Hamiltonian (MPSH) of two electrodic systems with different molecules at different bias voltage and also to quality of resonance of π electrons of heterocyclic ring. We can foresee that the furan, thiophene, and selenophene dithiols can be applied at electronic devices because of switching the high and low current.     

Control of the Interface Between Electron‐Hole and Electron‐Ion Plasmas: Hybrid Semiconductor‐Gas Phase Devices as a Gateway for Plasma Science

Coupling electron‐hole (e^–‐ h⁺) and electron‐ion plasmas across a narrow potential barrier with a strong electric field provides an interface between the two plasma genres and a pathway to electronic and photonic device functionality. The magnitude of the electric field present in the sheath of a low temperature, nonequilibrium microplasma is sufficient to influence the band structure of a semiconductor region in immediate proximity to the solid‐gas phase interface. Optoelectronic devices demonstrated by leveraging this interaction are described here. A hybrid microplasma/semiconductor photodetector, having a Si cathode in the form of an inverted square pyramid encompassing a neon microplasma, exhibits a photosensitivity in the ～420–1100 nm region as high as 3.5 A/W. Direct tunneling of electrons into the collector and the Auger neutralization of ions arriving at the Si surface appear to be facilitated by an n ‐type inversion layer at the cathode surface resulting from bandbending by the microplasma sheath electric field. Recently, an npn plasma bipolar junction transistor (PBJT), in which a low temperature plasma serves as the collector in an otherwise Si device, has also been demonstrated. Having a measured small signal current gain h_fe as large as 10, this phototransistor is capable of modulat‐ing and extinguishing the collector plasma with emitter‐base bias voltages <1 V. Electrons injected into the base when the emitter‐base junction is forward‐biased serve primarily to replace conduction band electrons lost to the collector plasma by secondary emission and ion‐enhanced field emission in which ions arriving at the base‐collector junction deform the electrostatic potential near the base surface, narrowing the potential barrier and thereby facilitating the tunneling of electrons into the collector. Of greatest significance, therefore, are the implications of active, plasma/solid state interfaces as a new frontier for plasma science. Specifically, the PBJT provides the first opportunity to control the electronic properties of a material at the boundary of, and interacting with, a plasma. By specifying the relative number densities of free (conduction band) and bound (valence band) electrons at the base‐collector interface, the PBJT's emitter‐base junction is able to dictate the rates of secondary electron emission (including Auger neutralization) at the semiconductor‐plasma interface, thereby offering the ability to vary at will the effective secondary electron emission coefficient for the base surface (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Half-Heusler合金NiFeSb和NiMnSb的磁性及电子结构的第一性原理研究

用基于密度泛函理论的第一性原理方法,计算了half-Heusler合金NiFeSb和NiMnSb的晶体结构、磁性及电子结构。计算结果表明,磁性原子Fe和Mn在两种合金的总磁矩中贡献最大,在NiFeSb总磁矩中,Ni原子贡献比例接近在NiMnSb中的2倍,而Sb原子的贡献比例是在NiMnSb中的1/5;两种合金的自旋向上能带都具有明显的金属特征,而自旋向下能带有明显的差别;两种合金费米能级以下的总态密度(DOS)主要由Ni-3d 和Fe-3d（Mn-3d）态决定,费米能级以上主要由Fe-3d（Mn-3d）自旋向下部分决定。