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使用基于密度泛涵理论的第一性原理计算方法, 模拟了水溶液对丙氨酸电子结构的影响并构造了偶极子等效势. 计算过程分为三步: 首先用“自由团簇计算法”计算了丙氨酸和水分子系统总能量最低的几何位形; 然后基于这一位形, 再由“团簇埋入自洽计算法”得到了水分子外势下丙氨酸的电子结构; 最后用偶极子代替水分子, 并重新计算了丙氨酸的电子结构. 在第三步工作中通过调节偶极子使得丙氨酸电子结构与第二步中水分子外...
The low-energy scattering of ortho positronium (Ps) by H, He, Ne, and Ar atoms has been investigated in the coupled-channel framework by using a recently proposed timereversal-
symmetric nonlocal ele...
Photoelectrochemical Investigations on HgxCd1-xSe Thin Film Electrode/Electrolyte System
MCS P-V cells efficiency and fill factor
2010/4/9
Thin film electrodes of HgxCd1-xSe (0 \le x \le 0.2) were prepared in an aqueous alkaline medium (pH \cong 11) on highly conducting stainless steel substrates by chemical bath technique. Use of these ...
Electrical Properties of CdS/Polyaniline Heterojunction
Polyaniline Cadmium sulphide Non-ohmic behaviour Heterojunction
2010/10/13
Conducting polyaniline (PANI) has been synthesized using Sol-gel technique with chemical oxidation process. Chemically prepared cadmium sulphide has been printed on pellet of conducting polyaniline us...
Ab Initio Study of Half-Metallic Feature and Electronic Structure of A2FeMoO6 (A=Ba,Ca) Magnetic System
Electronic structure Half metallic Complex Perovskite
2010/9/29
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We ...
Production and Characterization of Indium Oxide and Indium Nitride
Indium oxide Indium nitride Scattering mechanisms Thermoelectric power
2010/9/29
Thin films of indium oxide 200 nm thick and indium nitride 150 nm thick were produced by reactive sputtering deposition onto soda lime substrates. The Indium cathode was kept under vacuum attached to ...
Influence of the Substrate Bias Voltage on the Crystallographic Structure and Surface Composition of Ti6A14V Thin Films Deposited by rf Magnetron Sputtering
Sputtering Bias Steel
2010/9/29
In this work, the influence of the substrate bias on the crystalline structure and surface composition of Ti6Al4V thin films prepared by rf magnetron sputtering were studied. Samples were grown onto t...
Two Electrons in Vertically Coupled One-Dimensional Rings
Quantum rings Two-electron energies Trigonometric sweep method
2010/9/25
A problem of two electrons spatially separated in vertically coupled one-dimensional rings is solved exactly by using the numerical trigonometric sweep method. The change of the level-ordering and the...
DC Electric Field Effects on the Electron Dynamics in Double Rectangular Quantum Dots
Coupled quantum dots DC bias Coherence Relaxation
2010/9/25
The effect of a dc electric field on the temporal evolution of an electron in a double rectangular quantum dot is explored in this work. In the framework of the effective mass approximation, first-ord...
Electronic States in n-Type GaAs Delta-Doped Quantum Wells Under Hydrostatic Pressure
GaAs Delta-doping Hydrostatic pressure
2010/9/25
The calculation of the electronic energy levels of n-type d-doped quantum wells in a GaAs matrix is presented. The effects of hydrostatic pressure on the band structure are taken into account speciall...
Donor-Related Optical Absorption Spectra for a GaAs-Ga0.7Al0.3As Double Quantum Well under Hydrostatic Pressure and Applied Electric Field Effects
Electric field Hydrostatic pressure Quantum well Absorption spectra
2010/9/25
The hydrostatic-pressure and applied electric field dependencies of the binding energy and the opticalabsorption spectra, associated with transitions between the n = 1 valence subband and the donor-im...
Electron Mobility Study of Hot-Wall CVD GaN and InN Nanowires
GaN InN Nanowires Electron transport
2010/9/25
A review of the dependence of the electron mobility on the free carrier concentration for gallium nitride and indium nitride nanowires grown using hot-wall chemical vapour deposition is presented. Gal...
合肥国家同步辐射实验室软X射线磁性圆二色实验站建设及其初步应用
软X射线磁性圆二色 同步辐射 磁性薄膜
2010/9/9
合肥国家同步辐射实验室软X射线磁性圆二色实验站建设及其初步应用。